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: 11-Sep-04 09:27:05 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_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.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/c84a/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:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(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_19.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -491.676 COOR>REMARK E-NOE_restraints: 53.8836 COOR>REMARK E-CDIH_restraints: 2.74534 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.709445E-02 COOR>REMARK RMS-CDIH_restraints: 0.493537 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 2 35 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:48 created by user: COOR>ATOM 1 HA MET 1 2.354 -1.016 -1.478 1.00 0.00 COOR>ATOM 2 CB MET 1 1.192 0.547 -2.371 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:29 $ X-PLOR>!$RCSfile: waterrefine19.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.864000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -17.524000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.285000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.260000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 64.237000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.910000 X-PLOR>evaluate ($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= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2041(MAXA= 36000) NBOND= 2039(MAXB= 36000) NTHETA= 3635(MAXT= 36000) NGRP= 155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2689(MAXA= 36000) NBOND= 2471(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2128(MAXA= 36000) NBOND= 2097(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2776(MAXA= 36000) NBOND= 2529(MAXB= 36000) NTHETA= 3880(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2128(MAXA= 36000) NBOND= 2097(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2776(MAXA= 36000) NBOND= 2529(MAXB= 36000) NTHETA= 3880(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2128(MAXA= 36000) NBOND= 2097(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2776(MAXA= 36000) NBOND= 2529(MAXB= 36000) NTHETA= 3880(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2164(MAXA= 36000) NBOND= 2121(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 196(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2347(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 257(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 473(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2536(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2596(MAXA= 36000) NBOND= 2409(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3244(MAXA= 36000) NBOND= 2841(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2596(MAXA= 36000) NBOND= 2409(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3244(MAXA= 36000) NBOND= 2841(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 2849(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2809(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 411(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3463(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3463(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3463(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3463(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3463(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3463(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2824(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2824(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3202(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 542(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3247(MAXA= 36000) NBOND= 2843(MAXB= 36000) NTHETA= 4037(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3895(MAXA= 36000) NBOND= 3275(MAXB= 36000) NTHETA= 4253(MAXT= 36000) NGRP= 773(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3487(MAXA= 36000) NBOND= 3003(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4135(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 4333(MAXT= 36000) NGRP= 853(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3709(MAXA= 36000) NBOND= 3151(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 711(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4357(MAXA= 36000) NBOND= 3583(MAXB= 36000) NTHETA= 4407(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3829(MAXA= 36000) NBOND= 3231(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 751(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4477(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4447(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3856(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 760(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4504(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4456(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 816(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4512(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4687(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4282(MAXA= 36000) NBOND= 3533(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4930(MAXA= 36000) NBOND= 3965(MAXB= 36000) NTHETA= 4598(MAXT= 36000) NGRP= 1118(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4477(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4447(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5125(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4663(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4472(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5200(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4688(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4472(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5200(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4688(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4585(MAXA= 36000) NBOND= 3735(MAXB= 36000) NTHETA= 4483(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5233(MAXA= 36000) NBOND= 4167(MAXB= 36000) NTHETA= 4699(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4603(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 4489(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4179(MAXB= 36000) NTHETA= 4705(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4603(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 4489(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4179(MAXB= 36000) NTHETA= 4705(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4732(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4532(MAXT= 36000) NGRP= 1052(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5380(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4748(MAXT= 36000) NGRP= 1268(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4984(MAXA= 36000) NBOND= 4001(MAXB= 36000) NTHETA= 4616(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5632(MAXA= 36000) NBOND= 4433(MAXB= 36000) NTHETA= 4832(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5197(MAXA= 36000) NBOND= 4143(MAXB= 36000) NTHETA= 4687(MAXT= 36000) NGRP= 1207(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5845(MAXA= 36000) NBOND= 4575(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5371(MAXA= 36000) NBOND= 4259(MAXB= 36000) NTHETA= 4745(MAXT= 36000) NGRP= 1265(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6019(MAXA= 36000) NBOND= 4691(MAXB= 36000) NTHETA= 4961(MAXT= 36000) NGRP= 1481(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5434(MAXA= 36000) NBOND= 4301(MAXB= 36000) NTHETA= 4766(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6082(MAXA= 36000) NBOND= 4733(MAXB= 36000) NTHETA= 4982(MAXT= 36000) NGRP= 1502(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5551(MAXA= 36000) NBOND= 4379(MAXB= 36000) NTHETA= 4805(MAXT= 36000) NGRP= 1325(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6199(MAXA= 36000) NBOND= 4811(MAXB= 36000) NTHETA= 5021(MAXT= 36000) NGRP= 1541(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5707(MAXA= 36000) NBOND= 4483(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1377(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6355(MAXA= 36000) NBOND= 4915(MAXB= 36000) NTHETA= 5073(MAXT= 36000) NGRP= 1593(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5839(MAXA= 36000) NBOND= 4571(MAXB= 36000) NTHETA= 4901(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6487(MAXA= 36000) NBOND= 5003(MAXB= 36000) NTHETA= 5117(MAXT= 36000) NGRP= 1637(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5017(MAXB= 36000) NTHETA= 5124(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(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= 5860(MAXA= 36000) NBOND= 4585(MAXB= 36000) NTHETA= 4908(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3142(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 5860 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/c84a/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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 3 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 6 atoms have been selected out of 5860 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 5860 SELRPN: 2 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN: 1 atoms have been selected out of 5860 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/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 5860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5860 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 559897 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11373.338 grad(E)=15.355 E(BOND)=230.194 E(ANGL)=83.885 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1107.809 E(ELEC)=-13764.936 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11462.857 grad(E)=14.349 E(BOND)=234.381 E(ANGL)=90.140 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1099.252 E(ELEC)=-13856.340 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11612.971 grad(E)=13.855 E(BOND)=327.555 E(ANGL)=225.841 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1068.247 E(ELEC)=-14204.325 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11793.890 grad(E)=13.003 E(BOND)=458.468 E(ANGL)=145.158 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1046.792 E(ELEC)=-14414.019 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11878.640 grad(E)=13.269 E(BOND)=721.395 E(ANGL)=93.134 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1021.986 E(ELEC)=-14684.864 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12144.160 grad(E)=12.964 E(BOND)=770.294 E(ANGL)=97.056 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1027.005 E(ELEC)=-15008.225 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-12303.200 grad(E)=14.427 E(BOND)=1105.654 E(ANGL)=123.374 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1051.424 E(ELEC)=-15553.361 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-12712.972 grad(E)=16.490 E(BOND)=957.787 E(ANGL)=185.601 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1115.191 E(ELEC)=-15941.262 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12713.708 grad(E)=16.200 E(BOND)=957.388 E(ANGL)=173.763 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1111.289 E(ELEC)=-15925.858 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13148.719 grad(E)=14.741 E(BOND)=916.304 E(ANGL)=170.135 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1165.286 E(ELEC)=-16370.155 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13149.861 grad(E)=14.530 E(BOND)=911.013 E(ANGL)=157.734 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1161.169 E(ELEC)=-16349.488 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13319.874 grad(E)=13.547 E(BOND)=628.881 E(ANGL)=136.727 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1146.950 E(ELEC)=-16202.143 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13328.498 grad(E)=12.979 E(BOND)=665.341 E(ANGL)=116.308 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1149.063 E(ELEC)=-16228.921 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13406.649 grad(E)=12.569 E(BOND)=569.426 E(ANGL)=97.457 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1146.495 E(ELEC)=-16189.738 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13425.759 grad(E)=12.841 E(BOND)=514.993 E(ANGL)=103.160 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1144.957 E(ELEC)=-16158.579 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13488.024 grad(E)=13.111 E(BOND)=442.094 E(ANGL)=188.733 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1129.874 E(ELEC)=-16218.435 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13490.990 grad(E)=12.822 E(BOND)=452.289 E(ANGL)=162.695 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1132.242 E(ELEC)=-16207.927 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13591.779 grad(E)=12.683 E(BOND)=403.506 E(ANGL)=155.527 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1125.172 E(ELEC)=-16245.694 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13679.011 grad(E)=13.399 E(BOND)=403.474 E(ANGL)=151.559 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1120.426 E(ELEC)=-16324.180 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13910.733 grad(E)=13.461 E(BOND)=528.688 E(ANGL)=122.031 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1093.502 E(ELEC)=-16624.665 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-13925.030 grad(E)=14.024 E(BOND)=597.087 E(ANGL)=138.407 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1090.380 E(ELEC)=-16720.614 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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 560117 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13929.268 grad(E)=15.054 E(BOND)=1047.924 E(ANGL)=196.019 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1058.335 E(ELEC)=-17201.256 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-14052.516 grad(E)=12.632 E(BOND)=773.757 E(ANGL)=101.614 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1069.320 E(ELEC)=-16966.918 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14096.257 grad(E)=12.481 E(BOND)=711.779 E(ANGL)=99.363 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1067.624 E(ELEC)=-16944.732 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-14134.581 grad(E)=12.828 E(BOND)=622.166 E(ANGL)=106.553 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1065.017 E(ELEC)=-16898.027 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14192.736 grad(E)=13.256 E(BOND)=557.593 E(ANGL)=153.088 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1078.695 E(ELEC)=-16951.822 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14198.850 grad(E)=12.803 E(BOND)=568.229 E(ANGL)=127.457 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1074.977 E(ELEC)=-16939.224 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14272.803 grad(E)=12.843 E(BOND)=543.071 E(ANGL)=144.796 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1097.298 E(ELEC)=-17027.679 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14286.053 grad(E)=13.246 E(BOND)=548.541 E(ANGL)=168.116 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1116.542 E(ELEC)=-17088.962 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14354.903 grad(E)=12.826 E(BOND)=517.605 E(ANGL)=114.206 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1139.939 E(ELEC)=-17096.364 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14357.253 grad(E)=12.624 E(BOND)=520.020 E(ANGL)=112.219 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1135.986 E(ELEC)=-17095.188 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14408.171 grad(E)=12.470 E(BOND)=532.292 E(ANGL)=106.221 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1145.269 E(ELEC)=-17161.663 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14475.118 grad(E)=13.096 E(BOND)=633.112 E(ANGL)=129.658 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1185.258 E(ELEC)=-17392.856 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-14509.833 grad(E)=13.915 E(BOND)=839.203 E(ANGL)=157.696 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1247.685 E(ELEC)=-17724.128 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14548.315 grad(E)=12.795 E(BOND)=730.094 E(ANGL)=119.058 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1217.451 E(ELEC)=-17584.629 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-14627.273 grad(E)=12.574 E(BOND)=644.399 E(ANGL)=104.723 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1235.967 E(ELEC)=-17582.073 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-14649.044 grad(E)=13.056 E(BOND)=595.226 E(ANGL)=112.728 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1253.201 E(ELEC)=-17579.910 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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 560688 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14726.713 grad(E)=12.943 E(BOND)=567.911 E(ANGL)=139.807 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1300.480 E(ELEC)=-17704.622 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-14733.809 grad(E)=12.596 E(BOND)=564.818 E(ANGL)=119.802 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1289.137 E(ELEC)=-17677.277 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-14782.075 grad(E)=12.458 E(BOND)=512.948 E(ANGL)=123.651 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1281.293 E(ELEC)=-17669.678 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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 | ------------------------------------------------------------------------------- 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 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 560686 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 =-14782.075 grad(E)=12.458 E(BOND)=512.948 E(ANGL)=123.651 | | E(DIHE)=912.893 E(IMPR)=0.188 E(VDW )=1281.293 E(ELEC)=-17669.678 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=53.884 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14765.188 grad(E)=12.225 E(BOND)=503.932 E(ANGL)=122.988 | | E(DIHE)=912.848 E(IMPR)=29.400 E(VDW )=1279.380 E(ELEC)=-17670.210 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=53.773 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14783.400 grad(E)=12.430 E(BOND)=511.977 E(ANGL)=123.580 | | E(DIHE)=912.888 E(IMPR)=0.188 E(VDW )=1281.089 E(ELEC)=-17669.734 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=53.872 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.736 grad(E)=12.342 E(BOND)=507.931 E(ANGL)=123.282 | | E(DIHE)=912.868 E(IMPR)=29.379 E(VDW )=1280.234 E(ELEC)=-17669.972 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=53.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14783.664 grad(E)=12.424 E(BOND)=511.784 E(ANGL)=123.566 | | E(DIHE)=912.887 E(IMPR)=0.188 E(VDW )=1281.048 E(ELEC)=-17669.746 | | E(HARM)=0.000 E(CDIH)=2.740 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14786.301 grad(E)=12.368 E(BOND)=509.852 E(ANGL)=123.423 | | E(DIHE)=912.878 E(IMPR)=0.188 E(VDW )=1280.641 E(ELEC)=-17669.859 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=53.846 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.616 grad(E)=12.340 E(BOND)=508.890 E(ANGL)=123.352 | | E(DIHE)=912.873 E(IMPR)=0.188 E(VDW )=1280.437 E(ELEC)=-17669.915 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=53.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.083 grad(E)=12.356 E(BOND)=508.410 E(ANGL)=123.317 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.335 E(ELEC)=-17669.944 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.619 grad(E)=12.340 E(BOND)=508.887 E(ANGL)=123.352 | | E(DIHE)=912.873 E(IMPR)=0.188 E(VDW )=1280.437 E(ELEC)=-17669.916 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=53.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14787.946 grad(E)=12.333 E(BOND)=508.649 E(ANGL)=123.335 | | E(DIHE)=912.872 E(IMPR)=0.188 E(VDW )=1280.386 E(ELEC)=-17669.930 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=53.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.109 grad(E)=12.329 E(BOND)=508.530 E(ANGL)=123.326 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.361 E(ELEC)=-17669.937 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.190 grad(E)=12.328 E(BOND)=508.470 E(ANGL)=123.322 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.348 E(ELEC)=-17669.940 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.043 grad(E)=12.357 E(BOND)=508.440 E(ANGL)=123.319 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.342 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.190 grad(E)=12.328 E(BOND)=508.470 E(ANGL)=123.322 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.348 E(ELEC)=-17669.940 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.210 grad(E)=12.327 E(BOND)=508.455 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.345 E(ELEC)=-17669.941 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.221 grad(E)=12.327 E(BOND)=508.448 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.038 grad(E)=12.357 E(BOND)=508.444 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.221 grad(E)=12.327 E(BOND)=508.448 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.221 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.035 grad(E)=12.357 E(BOND)=508.446 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.221 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.221 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.357 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.221 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.221 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.357 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.357 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.357 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14771.181 grad(E)=12.097 E(BOND)=499.562 E(ANGL)=122.667 | | E(DIHE)=912.826 E(IMPR)=29.424 E(VDW )=1278.425 E(ELEC)=-17670.479 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=53.717 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14760.325 grad(E)=12.330 E(BOND)=507.501 E(ANGL)=123.250 | | E(DIHE)=912.866 E(IMPR)=29.381 E(VDW )=1280.141 E(ELEC)=-17669.998 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=53.817 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.048 grad(E)=12.358 E(BOND)=508.436 E(ANGL)=123.319 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.341 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.358 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.358 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.358 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.358 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.358 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.358 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14759.034 grad(E)=12.358 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=29.376 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16969 1.87449 36.48225 velocity [A/ps] : 0.00820 -0.00981 0.00379 ang. mom. [amu A/ps] : 92466.65845 -43406.89288 58815.99670 kin. ener. [Kcal/mol] : 0.06225 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16969 1.87449 36.48225 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13044.548 E(kin)=1743.674 temperature=99.824 | | Etotal =-14788.222 grad(E)=12.327 E(BOND)=508.447 E(ANGL)=123.320 | | E(DIHE)=912.871 E(IMPR)=0.188 E(VDW )=1280.343 E(ELEC)=-17669.942 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=53.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12801.939 E(kin)=1749.888 temperature=100.180 | | Etotal =-14551.827 grad(E)=15.172 E(BOND)=844.839 E(ANGL)=509.908 | | E(DIHE)=880.382 E(IMPR)=60.640 E(VDW )=843.502 E(ELEC)=-18494.059 | | E(HARM)=767.474 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=31.280 | | 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)=-12772.545 E(kin)=1716.581 temperature=98.273 | | Etotal =-14489.126 grad(E)=14.654 E(BOND)=740.517 E(ANGL)=444.440 | | E(DIHE)=888.500 E(IMPR)=48.741 E(VDW )=854.244 E(ELEC)=-18159.055 | | E(HARM)=662.053 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=26.019 | | 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)=104.261 E(kin)=122.794 temperature=7.030 | | Etotal =120.617 grad(E)=1.382 E(BOND)=77.219 E(ANGL)=90.146 | | E(DIHE)=8.772 E(IMPR)=13.581 E(VDW )=130.081 E(ELEC)=235.129 | | E(HARM)=300.047 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=11.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13104.225 E(kin)=1786.563 temperature=102.280 | | Etotal =-14890.787 grad(E)=15.065 E(BOND)=760.971 E(ANGL)=546.761 | | E(DIHE)=865.264 E(IMPR)=91.231 E(VDW )=845.240 E(ELEC)=-18825.097 | | E(HARM)=796.717 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=23.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12968.883 E(kin)=1798.686 temperature=102.974 | | Etotal =-14767.570 grad(E)=14.391 E(BOND)=741.758 E(ANGL)=520.109 | | E(DIHE)=870.671 E(IMPR)=82.513 E(VDW )=855.835 E(ELEC)=-18686.992 | | E(HARM)=814.864 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=29.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.938 E(kin)=74.681 temperature=4.275 | | Etotal =97.731 grad(E)=0.988 E(BOND)=68.719 E(ANGL)=40.662 | | E(DIHE)=4.086 E(IMPR)=7.773 E(VDW )=16.101 E(ELEC)=98.703 | | E(HARM)=23.379 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=3.191 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12870.714 E(kin)=1757.634 temperature=100.624 | | Etotal =-14628.348 grad(E)=14.522 E(BOND)=741.137 E(ANGL)=482.275 | | E(DIHE)=879.585 E(IMPR)=65.627 E(VDW )=855.040 E(ELEC)=-18423.023 | | E(HARM)=738.459 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=27.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.999 E(kin)=109.604 temperature=6.275 | | Etotal =177.292 grad(E)=1.209 E(BOND)=73.095 E(ANGL)=79.507 | | E(DIHE)=11.237 E(IMPR)=20.188 E(VDW )=92.686 E(ELEC)=319.677 | | E(HARM)=226.109 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=8.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13141.682 E(kin)=1783.572 temperature=102.109 | | Etotal =-14925.253 grad(E)=13.536 E(BOND)=669.268 E(ANGL)=456.125 | | E(DIHE)=873.692 E(IMPR)=57.776 E(VDW )=838.460 E(ELEC)=-18598.230 | | E(HARM)=744.383 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=29.662 | | 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)=-13155.651 E(kin)=1751.822 temperature=100.291 | | Etotal =-14907.474 grad(E)=14.004 E(BOND)=717.828 E(ANGL)=491.341 | | E(DIHE)=866.386 E(IMPR)=78.548 E(VDW )=855.390 E(ELEC)=-18666.186 | | E(HARM)=721.507 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=22.867 | | 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)=17.449 E(kin)=67.493 temperature=3.864 | | Etotal =64.814 grad(E)=0.924 E(BOND)=65.509 E(ANGL)=38.260 | | E(DIHE)=3.169 E(IMPR)=11.624 E(VDW )=21.210 E(ELEC)=53.133 | | E(HARM)=34.060 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=2.821 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12965.693 E(kin)=1755.697 temperature=100.513 | | Etotal =-14721.390 grad(E)=14.350 E(BOND)=733.367 E(ANGL)=485.297 | | E(DIHE)=875.186 E(IMPR)=69.934 E(VDW )=855.156 E(ELEC)=-18504.078 | | E(HARM)=732.808 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=26.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.534 E(kin)=97.646 temperature=5.590 | | Etotal =199.171 grad(E)=1.148 E(BOND)=71.506 E(ANGL)=68.705 | | E(DIHE)=11.236 E(IMPR)=18.811 E(VDW )=76.663 E(ELEC)=286.722 | | E(HARM)=185.833 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=7.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13215.297 E(kin)=1695.499 temperature=97.066 | | Etotal =-14910.796 grad(E)=14.025 E(BOND)=697.716 E(ANGL)=474.427 | | E(DIHE)=879.306 E(IMPR)=53.022 E(VDW )=815.471 E(ELEC)=-18574.550 | | E(HARM)=712.770 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=26.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13176.386 E(kin)=1758.277 temperature=100.660 | | Etotal =-14934.664 grad(E)=13.950 E(BOND)=698.547 E(ANGL)=464.941 | | E(DIHE)=874.409 E(IMPR)=56.388 E(VDW )=816.047 E(ELEC)=-18595.723 | | E(HARM)=718.361 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=27.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.919 E(kin)=48.345 temperature=2.768 | | Etotal =51.082 grad(E)=0.654 E(BOND)=57.111 E(ANGL)=18.443 | | E(DIHE)=3.796 E(IMPR)=4.892 E(VDW )=17.296 E(ELEC)=43.246 | | E(HARM)=20.902 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=2.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13018.367 E(kin)=1756.342 temperature=100.550 | | Etotal =-14774.708 grad(E)=14.250 E(BOND)=724.662 E(ANGL)=480.208 | | E(DIHE)=874.991 E(IMPR)=66.548 E(VDW )=845.379 E(ELEC)=-18526.989 | | E(HARM)=729.196 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=26.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.215 E(kin)=87.958 temperature=5.036 | | Etotal =197.314 grad(E)=1.061 E(BOND)=69.840 E(ANGL)=60.853 | | E(DIHE)=9.920 E(IMPR)=17.486 E(VDW )=69.061 E(ELEC)=252.387 | | E(HARM)=161.397 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=6.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17047 1.87809 36.48326 velocity [A/ps] : 0.00113 0.01092 0.03014 ang. mom. [amu A/ps] : 41102.13211 -20382.61246-100749.39132 kin. ener. [Kcal/mol] : 0.36019 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17047 1.87809 36.48326 velocity [A/ps] : 0.01054 0.02517 -0.01726 ang. mom. [amu A/ps] : 176629.99537 -7254.24044 52380.38013 kin. ener. [Kcal/mol] : 0.36518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17047 1.87809 36.48326 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12113.691 E(kin)=3509.875 temperature=200.938 | | Etotal =-15623.565 grad(E)=13.854 E(BOND)=697.716 E(ANGL)=474.427 | | E(DIHE)=879.306 E(IMPR)=53.022 E(VDW )=815.471 E(ELEC)=-18574.550 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=26.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9979.641 E(kin)=3269.373 temperature=187.170 | | Etotal =-13249.015 grad(E)=23.395 E(BOND)=1475.086 E(ANGL)=970.367 | | E(DIHE)=864.786 E(IMPR)=86.843 E(VDW )=716.796 E(ELEC)=-18567.152 | | E(HARM)=1160.274 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=40.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10786.994 E(kin)=3147.058 temperature=180.167 | | Etotal =-13934.051 grad(E)=21.031 E(BOND)=1196.963 E(ANGL)=816.793 | | E(DIHE)=867.992 E(IMPR)=76.348 E(VDW )=791.784 E(ELEC)=-18654.619 | | E(HARM)=934.670 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=29.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=692.365 E(kin)=233.398 temperature=13.362 | | Etotal =573.044 grad(E)=2.064 E(BOND)=133.839 E(ANGL)=122.341 | | E(DIHE)=4.325 E(IMPR)=9.907 E(VDW )=43.395 E(ELEC)=87.561 | | E(HARM)=425.444 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=5.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10055.572 E(kin)=3441.267 temperature=197.011 | | Etotal =-13496.839 grad(E)=23.402 E(BOND)=1302.987 E(ANGL)=1058.916 | | E(DIHE)=854.039 E(IMPR)=100.796 E(VDW )=862.474 E(ELEC)=-18842.251 | | E(HARM)=1130.605 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=28.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10003.839 E(kin)=3512.349 temperature=201.080 | | Etotal =-13516.187 grad(E)=22.340 E(BOND)=1296.319 E(ANGL)=941.587 | | E(DIHE)=857.472 E(IMPR)=99.924 E(VDW )=778.988 E(ELEC)=-18645.895 | | E(HARM)=1117.796 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=29.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.827 E(kin)=147.303 temperature=8.433 | | Etotal =145.977 grad(E)=1.349 E(BOND)=111.063 E(ANGL)=84.349 | | E(DIHE)=3.794 E(IMPR)=4.003 E(VDW )=53.488 E(ELEC)=108.983 | | E(HARM)=18.068 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=3.305 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10395.416 E(kin)=3329.703 temperature=190.624 | | Etotal =-13725.119 grad(E)=21.686 E(BOND)=1246.641 E(ANGL)=879.190 | | E(DIHE)=862.732 E(IMPR)=88.136 E(VDW )=785.386 E(ELEC)=-18650.257 | | E(HARM)=1026.233 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=29.666 | | 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 100 steps ----------------------- | E(kin)+E(total)=627.423 E(kin)=267.293 temperature=15.302 | | Etotal =467.436 grad(E)=1.862 E(BOND)=132.634 E(ANGL)=122.206 | | E(DIHE)=6.650 E(IMPR)=14.002 E(VDW )=49.122 E(ELEC)=98.950 | | E(HARM)=314.719 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=4.294 | | 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 561697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10088.197 E(kin)=3583.781 temperature=205.170 | | Etotal =-13671.978 grad(E)=21.377 E(BOND)=1221.573 E(ANGL)=833.382 | | E(DIHE)=871.836 E(IMPR)=87.928 E(VDW )=748.821 E(ELEC)=-18526.015 | | E(HARM)=1047.275 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=37.130 | | 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)=-10092.947 E(kin)=3501.333 temperature=200.449 | | Etotal =-13594.280 grad(E)=22.125 E(BOND)=1278.875 E(ANGL)=921.788 | | E(DIHE)=858.444 E(IMPR)=93.300 E(VDW )=810.944 E(ELEC)=-18627.189 | | E(HARM)=1027.134 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=34.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.081 E(kin)=124.364 temperature=7.120 | | Etotal =124.059 grad(E)=1.122 E(BOND)=94.528 E(ANGL)=67.142 | | E(DIHE)=6.354 E(IMPR)=5.486 E(VDW )=42.597 E(ELEC)=85.250 | | E(HARM)=48.785 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=1.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10294.593 E(kin)=3386.913 temperature=193.899 | | Etotal =-13681.506 grad(E)=21.832 E(BOND)=1257.386 E(ANGL)=893.389 | | E(DIHE)=861.303 E(IMPR)=89.857 E(VDW )=793.905 E(ELEC)=-18642.568 | | E(HARM)=1026.533 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=31.432 | | 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)=532.240 E(kin)=243.581 temperature=13.945 | | Etotal =393.191 grad(E)=1.666 E(BOND)=122.218 E(ANGL)=108.914 | | E(DIHE)=6.857 E(IMPR)=12.110 E(VDW )=48.566 E(ELEC)=95.227 | | E(HARM)=258.507 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=4.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10076.761 E(kin)=3435.755 temperature=196.695 | | Etotal =-13512.515 grad(E)=22.197 E(BOND)=1287.687 E(ANGL)=815.602 | | E(DIHE)=888.043 E(IMPR)=75.522 E(VDW )=860.691 E(ELEC)=-18445.244 | | E(HARM)=956.123 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=40.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10093.687 E(kin)=3490.280 temperature=199.817 | | Etotal =-13583.968 grad(E)=22.133 E(BOND)=1266.812 E(ANGL)=882.361 | | E(DIHE)=875.770 E(IMPR)=81.470 E(VDW )=767.226 E(ELEC)=-18555.365 | | E(HARM)=1056.850 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=33.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.996 E(kin)=86.511 temperature=4.953 | | Etotal =84.065 grad(E)=0.672 E(BOND)=88.245 E(ANGL)=45.621 | | E(DIHE)=6.401 E(IMPR)=3.621 E(VDW )=31.731 E(ELEC)=76.833 | | E(HARM)=53.199 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=6.893 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10244.367 E(kin)=3412.755 temperature=195.378 | | Etotal =-13657.122 grad(E)=21.908 E(BOND)=1259.742 E(ANGL)=890.632 | | E(DIHE)=864.920 E(IMPR)=87.760 E(VDW )=787.235 E(ELEC)=-18620.767 | | E(HARM)=1034.113 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=31.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=469.167 E(kin)=219.939 temperature=12.591 | | Etotal =345.687 grad(E)=1.487 E(BOND)=114.745 E(ANGL)=97.158 | | E(DIHE)=9.206 E(IMPR)=11.245 E(VDW )=46.413 E(ELEC)=98.503 | | E(HARM)=225.830 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=5.211 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17046 1.87758 36.48688 velocity [A/ps] : 0.02901 -0.04292 -0.01525 ang. mom. [amu A/ps] : 104317.99818 183382.82136 91548.56931 kin. ener. [Kcal/mol] : 1.02094 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17046 1.87758 36.48688 velocity [A/ps] : -0.01669 0.02436 0.01039 ang. mom. [amu A/ps] : -84651.35964 -31142.67833 14746.83801 kin. ener. [Kcal/mol] : 0.34317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17046 1.87758 36.48688 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9244.725 E(kin)=5223.913 temperature=299.066 | | Etotal =-14468.638 grad(E)=21.829 E(BOND)=1287.687 E(ANGL)=815.602 | | E(DIHE)=888.043 E(IMPR)=75.522 E(VDW )=860.691 E(ELEC)=-18445.244 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=40.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6531.336 E(kin)=5040.222 temperature=288.550 | | Etotal =-11571.558 grad(E)=29.229 E(BOND)=2012.391 E(ANGL)=1396.799 | | E(DIHE)=867.446 E(IMPR)=115.013 E(VDW )=702.196 E(ELEC)=-18300.607 | | E(HARM)=1587.133 E(CDIH)=10.075 E(NCS )=0.000 E(NOE )=37.995 | | 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)=-7611.972 E(kin)=4795.819 temperature=274.558 | | Etotal =-12407.791 grad(E)=27.155 E(BOND)=1776.780 E(ANGL)=1210.409 | | E(DIHE)=874.997 E(IMPR)=98.850 E(VDW )=852.806 E(ELEC)=-18496.925 | | E(HARM)=1229.253 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=36.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=896.634 E(kin)=247.568 temperature=14.173 | | Etotal =759.729 grad(E)=1.615 E(BOND)=150.579 E(ANGL)=132.263 | | E(DIHE)=5.427 E(IMPR)=9.898 E(VDW )=70.719 E(ELEC)=121.699 | | E(HARM)=540.149 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=3.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6530.955 E(kin)=5226.767 temperature=299.230 | | Etotal =-11757.722 grad(E)=29.216 E(BOND)=1951.474 E(ANGL)=1416.925 | | E(DIHE)=854.432 E(IMPR)=131.009 E(VDW )=855.929 E(ELEC)=-18563.206 | | E(HARM)=1542.875 E(CDIH)=10.665 E(NCS )=0.000 E(NOE )=42.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6523.623 E(kin)=5245.366 temperature=300.294 | | Etotal =-11768.989 grad(E)=28.685 E(BOND)=1939.415 E(ANGL)=1366.960 | | E(DIHE)=861.665 E(IMPR)=130.651 E(VDW )=771.482 E(ELEC)=-18370.402 | | E(HARM)=1481.573 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=39.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.770 E(kin)=93.290 temperature=5.341 | | Etotal =90.140 grad(E)=0.598 E(BOND)=93.878 E(ANGL)=65.112 | | E(DIHE)=4.164 E(IMPR)=6.135 E(VDW )=55.063 E(ELEC)=98.897 | | E(HARM)=39.715 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=4.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7067.797 E(kin)=5020.592 temperature=287.426 | | Etotal =-12088.390 grad(E)=27.920 E(BOND)=1858.097 E(ANGL)=1288.685 | | E(DIHE)=868.331 E(IMPR)=114.751 E(VDW )=812.144 E(ELEC)=-18433.663 | | E(HARM)=1355.413 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=37.724 | | 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 100 steps ----------------------- | E(kin)+E(total)=835.620 E(kin)=292.437 temperature=16.742 | | Etotal =628.231 grad(E)=1.438 E(BOND)=149.519 E(ANGL)=130.360 | | E(DIHE)=8.236 E(IMPR)=17.906 E(VDW )=75.299 E(ELEC)=127.662 | | E(HARM)=403.219 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=4.523 | | 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 561786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6655.048 E(kin)=5284.370 temperature=302.527 | | Etotal =-11939.419 grad(E)=28.076 E(BOND)=1859.454 E(ANGL)=1290.363 | | E(DIHE)=863.517 E(IMPR)=106.968 E(VDW )=802.033 E(ELEC)=-18305.888 | | E(HARM)=1391.975 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=40.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6643.309 E(kin)=5260.487 temperature=301.160 | | Etotal =-11903.796 grad(E)=28.485 E(BOND)=1917.709 E(ANGL)=1320.762 | | E(DIHE)=856.077 E(IMPR)=112.140 E(VDW )=862.978 E(ELEC)=-18435.222 | | E(HARM)=1415.987 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=34.927 | | 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)=53.039 E(kin)=85.291 temperature=4.883 | | Etotal =86.610 grad(E)=0.635 E(BOND)=71.531 E(ANGL)=49.919 | | E(DIHE)=2.874 E(IMPR)=8.074 E(VDW )=25.037 E(ELEC)=61.191 | | E(HARM)=54.334 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=3.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6926.301 E(kin)=5100.557 temperature=292.004 | | Etotal =-12026.858 grad(E)=28.108 E(BOND)=1877.968 E(ANGL)=1299.377 | | E(DIHE)=864.246 E(IMPR)=113.881 E(VDW )=829.089 E(ELEC)=-18434.183 | | E(HARM)=1375.604 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=36.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=711.679 E(kin)=268.750 temperature=15.386 | | Etotal =522.674 grad(E)=1.259 E(BOND)=131.906 E(ANGL)=111.303 | | E(DIHE)=9.019 E(IMPR)=15.395 E(VDW )=67.551 E(ELEC)=110.062 | | E(HARM)=331.949 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=4.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6755.427 E(kin)=5323.304 temperature=304.756 | | Etotal =-12078.731 grad(E)=27.451 E(BOND)=1807.277 E(ANGL)=1218.190 | | E(DIHE)=878.977 E(IMPR)=97.809 E(VDW )=791.782 E(ELEC)=-18212.325 | | E(HARM)=1288.389 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=40.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6674.533 E(kin)=5258.332 temperature=301.037 | | Etotal =-11932.865 grad(E)=28.338 E(BOND)=1889.565 E(ANGL)=1298.263 | | E(DIHE)=870.561 E(IMPR)=100.507 E(VDW )=780.728 E(ELEC)=-18337.424 | | E(HARM)=1419.708 E(CDIH)=10.508 E(NCS )=0.000 E(NOE )=34.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.614 E(kin)=70.405 temperature=4.031 | | Etotal =81.778 grad(E)=0.563 E(BOND)=77.320 E(ANGL)=45.476 | | E(DIHE)=4.305 E(IMPR)=3.342 E(VDW )=11.519 E(ELEC)=70.202 | | E(HARM)=69.799 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=6.960 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6863.359 E(kin)=5140.001 temperature=294.262 | | Etotal =-12003.360 grad(E)=28.166 E(BOND)=1880.867 E(ANGL)=1299.098 | | E(DIHE)=865.825 E(IMPR)=110.537 E(VDW )=816.998 E(ELEC)=-18409.993 | | E(HARM)=1386.630 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=36.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=626.087 E(kin)=245.105 temperature=14.032 | | Etotal =456.311 grad(E)=1.130 E(BOND)=120.703 E(ANGL)=99.038 | | E(DIHE)=8.551 E(IMPR)=14.631 E(VDW )=62.403 E(ELEC)=109.876 | | E(HARM)=290.216 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=5.254 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17140 1.87568 36.48697 velocity [A/ps] : -0.02710 0.01500 -0.01189 ang. mom. [amu A/ps] : 312956.08791 48706.49853 25595.17171 kin. ener. [Kcal/mol] : 0.38543 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17140 1.87568 36.48697 velocity [A/ps] : 0.02709 -0.02885 0.00396 ang. mom. [amu A/ps] : 13276.88186 -32045.92059-126215.10070 kin. ener. [Kcal/mol] : 0.55402 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17140 1.87568 36.48697 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6421.499 E(kin)=6945.620 temperature=397.633 | | Etotal =-13367.120 grad(E)=27.008 E(BOND)=1807.277 E(ANGL)=1218.190 | | E(DIHE)=878.977 E(IMPR)=97.809 E(VDW )=791.782 E(ELEC)=-18212.325 | | E(HARM)=0.000 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=40.545 | | 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 562164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3037.892 E(kin)=6800.241 temperature=389.310 | | Etotal =-9838.133 grad(E)=34.252 E(BOND)=2575.458 E(ANGL)=1858.297 | | E(DIHE)=866.774 E(IMPR)=124.517 E(VDW )=640.353 E(ELEC)=-17888.384 | | E(HARM)=1931.779 E(CDIH)=12.551 E(NCS )=0.000 E(NOE )=40.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4465.242 E(kin)=6433.204 temperature=368.298 | | Etotal =-10898.446 grad(E)=32.080 E(BOND)=2315.966 E(ANGL)=1617.049 | | E(DIHE)=869.336 E(IMPR)=112.934 E(VDW )=776.047 E(ELEC)=-18161.912 | | E(HARM)=1520.387 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=38.578 | | 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 50 steps ----------------------- | E(kin)+E(total)=1135.120 E(kin)=276.041 temperature=15.803 | | Etotal =1002.336 grad(E)=1.708 E(BOND)=174.290 E(ANGL)=154.570 | | E(DIHE)=2.947 E(IMPR)=12.674 E(VDW )=87.729 E(ELEC)=170.351 | | E(HARM)=677.285 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=3.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3065.405 E(kin)=6924.324 temperature=396.414 | | Etotal =-9989.728 grad(E)=35.021 E(BOND)=2666.686 E(ANGL)=1894.803 | | E(DIHE)=847.019 E(IMPR)=123.140 E(VDW )=790.958 E(ELEC)=-18253.118 | | E(HARM)=1879.145 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=49.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2998.604 E(kin)=6996.318 temperature=400.536 | | Etotal =-9994.922 grad(E)=33.974 E(BOND)=2557.666 E(ANGL)=1813.684 | | E(DIHE)=857.049 E(IMPR)=125.161 E(VDW )=735.045 E(ELEC)=-17973.376 | | E(HARM)=1834.502 E(CDIH)=14.105 E(NCS )=0.000 E(NOE )=41.242 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.374 E(kin)=111.594 temperature=6.389 | | Etotal =115.701 grad(E)=0.825 E(BOND)=97.596 E(ANGL)=79.453 | | E(DIHE)=4.658 E(IMPR)=6.186 E(VDW )=37.844 E(ELEC)=121.793 | | E(HARM)=44.784 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=2.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3731.923 E(kin)=6714.761 temperature=384.417 | | Etotal =-10446.684 grad(E)=33.027 E(BOND)=2436.816 E(ANGL)=1715.366 | | E(DIHE)=863.193 E(IMPR)=119.047 E(VDW )=755.546 E(ELEC)=-18067.644 | | E(HARM)=1677.445 E(CDIH)=13.637 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1087.361 E(kin)=351.568 temperature=20.127 | | Etotal =844.465 grad(E)=1.642 E(BOND)=185.892 E(ANGL)=157.380 | | E(DIHE)=7.275 E(IMPR)=11.697 E(VDW )=70.601 E(ELEC)=175.536 | | E(HARM)=505.002 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=3.390 | | 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 562309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3199.542 E(kin)=6985.053 temperature=399.891 | | Etotal =-10184.595 grad(E)=33.696 E(BOND)=2491.524 E(ANGL)=1779.708 | | E(DIHE)=864.114 E(IMPR)=121.728 E(VDW )=858.928 E(ELEC)=-18101.999 | | E(HARM)=1739.670 E(CDIH)=10.958 E(NCS )=0.000 E(NOE )=50.774 | | 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)=-3180.755 E(kin)=7008.572 temperature=401.237 | | Etotal =-10189.328 grad(E)=33.705 E(BOND)=2523.109 E(ANGL)=1782.654 | | E(DIHE)=856.186 E(IMPR)=124.670 E(VDW )=857.179 E(ELEC)=-18182.427 | | E(HARM)=1788.771 E(CDIH)=13.759 E(NCS )=0.000 E(NOE )=46.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.377 E(kin)=93.288 temperature=5.341 | | Etotal =92.992 grad(E)=0.661 E(BOND)=77.159 E(ANGL)=78.355 | | E(DIHE)=6.036 E(IMPR)=1.651 E(VDW )=17.303 E(ELEC)=63.920 | | E(HARM)=40.113 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3548.200 E(kin)=6812.698 temperature=390.023 | | Etotal =-10360.899 grad(E)=33.253 E(BOND)=2465.580 E(ANGL)=1737.796 | | E(DIHE)=860.857 E(IMPR)=120.922 E(VDW )=789.424 E(ELEC)=-18105.905 | | E(HARM)=1714.553 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=42.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=925.521 E(kin)=323.241 temperature=18.505 | | Etotal =702.150 grad(E)=1.430 E(BOND)=163.329 E(ANGL)=139.875 | | E(DIHE)=7.638 E(IMPR)=9.957 E(VDW )=75.619 E(ELEC)=157.581 | | E(HARM)=416.303 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=5.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3203.178 E(kin)=7103.975 temperature=406.699 | | Etotal =-10307.154 grad(E)=32.871 E(BOND)=2428.443 E(ANGL)=1689.852 | | E(DIHE)=876.992 E(IMPR)=109.604 E(VDW )=720.447 E(ELEC)=-17885.797 | | E(HARM)=1690.112 E(CDIH)=17.054 E(NCS )=0.000 E(NOE )=46.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3195.093 E(kin)=6990.168 temperature=400.183 | | Etotal =-10185.261 grad(E)=33.663 E(BOND)=2506.275 E(ANGL)=1742.526 | | E(DIHE)=863.951 E(IMPR)=114.510 E(VDW )=766.383 E(ELEC)=-18004.419 | | E(HARM)=1772.353 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=40.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.367 E(kin)=69.651 temperature=3.987 | | Etotal =73.816 grad(E)=0.526 E(BOND)=84.773 E(ANGL)=60.661 | | E(DIHE)=6.046 E(IMPR)=6.244 E(VDW )=34.423 E(ELEC)=89.643 | | E(HARM)=50.345 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3459.924 E(kin)=6857.066 temperature=392.563 | | Etotal =-10316.989 grad(E)=33.355 E(BOND)=2475.754 E(ANGL)=1738.978 | | E(DIHE)=861.631 E(IMPR)=119.319 E(VDW )=783.664 E(ELEC)=-18080.533 | | E(HARM)=1729.003 E(CDIH)=13.403 E(NCS )=0.000 E(NOE )=41.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=816.085 E(kin)=292.372 temperature=16.738 | | Etotal =613.928 grad(E)=1.278 E(BOND)=148.709 E(ANGL)=124.892 | | E(DIHE)=7.395 E(IMPR)=9.582 E(VDW )=68.443 E(ELEC)=150.213 | | E(HARM)=362.273 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=5.249 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16811 1.87991 36.48118 velocity [A/ps] : -0.03360 -0.03496 -0.00641 ang. mom. [amu A/ps] :-237430.48193 65943.07663 -86038.60157 kin. ener. [Kcal/mol] : 0.83766 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16811 1.87991 36.48118 velocity [A/ps] : -0.04161 -0.01424 0.01607 ang. mom. [amu A/ps] :-544850.01243 -5166.97876 112960.00578 kin. ener. [Kcal/mol] : 0.76767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16811 1.87991 36.48118 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3249.722 E(kin)=8747.543 temperature=500.792 | | Etotal =-11997.266 grad(E)=32.383 E(BOND)=2428.443 E(ANGL)=1689.852 | | E(DIHE)=876.992 E(IMPR)=109.604 E(VDW )=720.447 E(ELEC)=-17885.797 | | E(HARM)=0.000 E(CDIH)=17.054 E(NCS )=0.000 E(NOE )=46.141 | | 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 562236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=509.531 E(kin)=8566.340 temperature=490.418 | | Etotal =-8056.809 grad(E)=38.672 E(BOND)=3196.060 E(ANGL)=2321.435 | | E(DIHE)=853.904 E(IMPR)=148.783 E(VDW )=583.423 E(ELEC)=-17647.578 | | E(HARM)=2406.403 E(CDIH)=17.886 E(NCS )=0.000 E(NOE )=62.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1163.861 E(kin)=8115.848 temperature=464.628 | | Etotal =-9279.709 grad(E)=36.586 E(BOND)=2859.646 E(ANGL)=2063.060 | | E(DIHE)=865.146 E(IMPR)=128.960 E(VDW )=733.205 E(ELEC)=-17800.345 | | E(HARM)=1802.837 E(CDIH)=18.786 E(NCS )=0.000 E(NOE )=48.997 | | 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)=1283.453 E(kin)=294.520 temperature=16.861 | | Etotal =1178.118 grad(E)=1.604 E(BOND)=201.286 E(ANGL)=177.660 | | E(DIHE)=8.003 E(IMPR)=12.356 E(VDW )=95.204 E(ELEC)=150.530 | | E(HARM)=816.615 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=6.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=433.025 E(kin)=8630.774 temperature=494.107 | | Etotal =-8197.749 grad(E)=38.754 E(BOND)=3239.286 E(ANGL)=2323.954 | | E(DIHE)=852.675 E(IMPR)=147.847 E(VDW )=824.186 E(ELEC)=-17920.655 | | E(HARM)=2252.810 E(CDIH)=18.345 E(NCS )=0.000 E(NOE )=63.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=442.401 E(kin)=8748.805 temperature=500.865 | | Etotal =-8306.405 grad(E)=38.359 E(BOND)=3117.040 E(ANGL)=2258.619 | | E(DIHE)=855.202 E(IMPR)=150.188 E(VDW )=669.238 E(ELEC)=-17626.501 | | E(HARM)=2194.447 E(CDIH)=22.939 E(NCS )=0.000 E(NOE )=52.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.142 E(kin)=89.037 temperature=5.097 | | Etotal =102.565 grad(E)=0.484 E(BOND)=95.876 E(ANGL)=66.775 | | E(DIHE)=3.092 E(IMPR)=6.519 E(VDW )=63.092 E(ELEC)=106.409 | | E(HARM)=78.944 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=8.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-360.730 E(kin)=8432.326 temperature=482.746 | | Etotal =-8793.057 grad(E)=37.472 E(BOND)=2988.343 E(ANGL)=2160.840 | | E(DIHE)=860.174 E(IMPR)=139.574 E(VDW )=701.221 E(ELEC)=-17713.423 | | E(HARM)=1998.642 E(CDIH)=20.862 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1212.863 E(kin)=384.049 temperature=21.987 | | Etotal =967.508 grad(E)=1.480 E(BOND)=203.512 E(ANGL)=166.048 | | E(DIHE)=7.844 E(IMPR)=14.500 E(VDW )=86.862 E(ELEC)=156.673 | | E(HARM)=612.279 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=7.317 | | 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 562918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=322.500 E(kin)=8696.115 temperature=497.848 | | Etotal =-8373.614 grad(E)=38.163 E(BOND)=3075.961 E(ANGL)=2252.616 | | E(DIHE)=877.060 E(IMPR)=133.424 E(VDW )=703.457 E(ELEC)=-17513.173 | | E(HARM)=2025.319 E(CDIH)=19.333 E(NCS )=0.000 E(NOE )=52.388 | | 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)=339.419 E(kin)=8751.676 temperature=501.029 | | Etotal =-8412.257 grad(E)=38.178 E(BOND)=3097.023 E(ANGL)=2227.212 | | E(DIHE)=865.384 E(IMPR)=139.713 E(VDW )=792.703 E(ELEC)=-17717.889 | | E(HARM)=2113.042 E(CDIH)=18.694 E(NCS )=0.000 E(NOE )=51.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.557 E(kin)=72.312 temperature=4.140 | | Etotal =86.828 grad(E)=0.395 E(BOND)=77.275 E(ANGL)=51.829 | | E(DIHE)=8.766 E(IMPR)=3.587 E(VDW )=38.101 E(ELEC)=95.264 | | E(HARM)=83.698 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=7.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-127.347 E(kin)=8538.776 temperature=488.840 | | Etotal =-8666.123 grad(E)=37.708 E(BOND)=3024.570 E(ANGL)=2182.964 | | E(DIHE)=861.911 E(IMPR)=139.620 E(VDW )=731.715 E(ELEC)=-17714.911 | | E(HARM)=2036.775 E(CDIH)=20.139 E(NCS )=0.000 E(NOE )=51.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1044.602 E(kin)=350.336 temperature=20.057 | | Etotal =811.655 grad(E)=1.274 E(BOND)=179.518 E(ANGL)=142.322 | | E(DIHE)=8.524 E(IMPR)=12.019 E(VDW )=85.870 E(ELEC)=139.262 | | E(HARM)=505.141 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=7.253 | | 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 561978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=285.336 E(kin)=8923.555 temperature=510.869 | | Etotal =-8638.219 grad(E)=37.177 E(BOND)=2928.818 E(ANGL)=2133.519 | | E(DIHE)=866.992 E(IMPR)=128.755 E(VDW )=753.568 E(ELEC)=-17613.365 | | E(HARM)=2091.820 E(CDIH)=20.005 E(NCS )=0.000 E(NOE )=51.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=342.911 E(kin)=8745.114 temperature=500.653 | | Etotal =-8402.203 grad(E)=38.125 E(BOND)=3079.844 E(ANGL)=2197.915 | | E(DIHE)=875.914 E(IMPR)=133.466 E(VDW )=679.667 E(ELEC)=-17580.288 | | E(HARM)=2145.390 E(CDIH)=18.544 E(NCS )=0.000 E(NOE )=47.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.911 E(kin)=89.585 temperature=5.129 | | Etotal =98.277 grad(E)=0.579 E(BOND)=97.759 E(ANGL)=41.409 | | E(DIHE)=6.092 E(IMPR)=4.168 E(VDW )=34.893 E(ELEC)=97.621 | | E(HARM)=50.870 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=5.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9.783 E(kin)=8590.361 temperature=491.794 | | Etotal =-8600.143 grad(E)=37.812 E(BOND)=3038.388 E(ANGL)=2186.702 | | E(DIHE)=865.412 E(IMPR)=138.082 E(VDW )=718.703 E(ELEC)=-17681.256 | | E(HARM)=2063.929 E(CDIH)=19.741 E(NCS )=0.000 E(NOE )=50.156 | | 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 200 steps ----------------------- | E(kin)+E(total)=927.432 E(kin)=319.438 temperature=18.288 | | Etotal =713.837 grad(E)=1.155 E(BOND)=164.718 E(ANGL)=125.149 | | E(DIHE)=10.027 E(IMPR)=10.945 E(VDW )=79.640 E(ELEC)=142.569 | | E(HARM)=440.720 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=7.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.00547 -0.02225 0.01249 ang. mom. [amu A/ps] : 91209.95663 -16405.58811-215223.88139 kin. ener. [Kcal/mol] : 0.23852 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.00957 0.02227 -0.05118 ang. mom. [amu A/ps] :-281911.39166 184963.02518 268724.56372 kin. ener. [Kcal/mol] : 1.12298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/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 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 562120 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)=-234.180 E(kin)=8761.875 temperature=501.613 | | Etotal =-8996.056 grad(E)=36.689 E(BOND)=2928.818 E(ANGL)=2133.519 | | E(DIHE)=2600.975 E(IMPR)=128.755 E(VDW )=753.568 E(ELEC)=-17613.365 | | E(HARM)=0.000 E(CDIH)=20.005 E(NCS )=0.000 E(NOE )=51.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-479.034 E(kin)=8893.200 temperature=509.131 | | Etotal =-9372.235 grad(E)=35.994 E(BOND)=2727.522 E(ANGL)=2441.238 | | E(DIHE)=2143.827 E(IMPR)=170.298 E(VDW )=624.276 E(ELEC)=-17570.184 | | E(HARM)=0.000 E(CDIH)=20.925 E(NCS )=0.000 E(NOE )=69.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-223.384 E(kin)=8766.075 temperature=501.853 | | Etotal =-8989.459 grad(E)=36.462 E(BOND)=2920.802 E(ANGL)=2337.985 | | E(DIHE)=2359.132 E(IMPR)=156.644 E(VDW )=826.240 E(ELEC)=-17670.305 | | E(HARM)=0.000 E(CDIH)=21.609 E(NCS )=0.000 E(NOE )=58.433 | | 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)=94.537 E(kin)=101.207 temperature=5.794 | | Etotal =162.119 grad(E)=0.323 E(BOND)=75.787 E(ANGL)=90.883 | | E(DIHE)=131.678 E(IMPR)=12.073 E(VDW )=135.352 E(ELEC)=84.600 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=8.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-970.932 E(kin)=8713.127 temperature=498.822 | | Etotal =-9684.059 grad(E)=36.112 E(BOND)=2754.870 E(ANGL)=2446.974 | | E(DIHE)=2044.413 E(IMPR)=196.998 E(VDW )=560.843 E(ELEC)=-17789.921 | | E(HARM)=0.000 E(CDIH)=22.832 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-799.922 E(kin)=8791.689 temperature=503.320 | | Etotal =-9591.610 grad(E)=35.906 E(BOND)=2826.351 E(ANGL)=2438.997 | | E(DIHE)=2075.468 E(IMPR)=189.446 E(VDW )=554.462 E(ELEC)=-17769.459 | | E(HARM)=0.000 E(CDIH)=20.176 E(NCS )=0.000 E(NOE )=72.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.003 E(kin)=80.165 temperature=4.589 | | Etotal =139.098 grad(E)=0.544 E(BOND)=63.909 E(ANGL)=70.563 | | E(DIHE)=29.473 E(IMPR)=8.865 E(VDW )=28.769 E(ELEC)=65.761 | | E(HARM)=0.000 E(CDIH)=4.334 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-511.653 E(kin)=8778.882 temperature=502.586 | | Etotal =-9290.535 grad(E)=36.184 E(BOND)=2873.577 E(ANGL)=2388.491 | | E(DIHE)=2217.300 E(IMPR)=173.045 E(VDW )=690.351 E(ELEC)=-17719.882 | | E(HARM)=0.000 E(CDIH)=20.892 E(NCS )=0.000 E(NOE )=65.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=312.947 E(kin)=92.188 temperature=5.278 | | Etotal =336.841 grad(E)=0.527 E(BOND)=84.523 E(ANGL)=95.762 | | E(DIHE)=170.939 E(IMPR)=19.524 E(VDW )=167.451 E(ELEC)=90.547 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=10.643 | | 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 568755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1313.014 E(kin)=8640.631 temperature=494.672 | | Etotal =-9953.645 grad(E)=36.327 E(BOND)=2755.299 E(ANGL)=2506.502 | | E(DIHE)=2026.907 E(IMPR)=213.678 E(VDW )=692.236 E(ELEC)=-18253.484 | | E(HARM)=0.000 E(CDIH)=21.325 E(NCS )=0.000 E(NOE )=83.892 | | 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)=-1118.470 E(kin)=8776.802 temperature=502.467 | | Etotal =-9895.272 grad(E)=35.510 E(BOND)=2786.424 E(ANGL)=2446.397 | | E(DIHE)=2034.158 E(IMPR)=205.475 E(VDW )=617.431 E(ELEC)=-18070.936 | | E(HARM)=0.000 E(CDIH)=19.251 E(NCS )=0.000 E(NOE )=66.528 | | 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)=102.470 E(kin)=69.143 temperature=3.958 | | Etotal =135.160 grad(E)=0.609 E(BOND)=67.487 E(ANGL)=72.496 | | E(DIHE)=6.462 E(IMPR)=7.347 E(VDW )=39.092 E(ELEC)=119.079 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-713.925 E(kin)=8778.189 temperature=502.547 | | Etotal =-9492.114 grad(E)=35.960 E(BOND)=2844.526 E(ANGL)=2407.793 | | E(DIHE)=2156.253 E(IMPR)=183.855 E(VDW )=666.045 E(ELEC)=-17836.900 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=65.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=388.096 E(kin)=85.207 temperature=4.878 | | Etotal =403.731 grad(E)=0.640 E(BOND)=89.269 E(ANGL)=92.793 | | E(DIHE)=164.157 E(IMPR)=22.491 E(VDW )=142.773 E(ELEC)=193.853 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=9.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1633.640 E(kin)=8831.216 temperature=505.583 | | Etotal =-10464.856 grad(E)=34.671 E(BOND)=2679.647 E(ANGL)=2366.374 | | E(DIHE)=1982.043 E(IMPR)=228.744 E(VDW )=638.264 E(ELEC)=-18460.230 | | E(HARM)=0.000 E(CDIH)=22.606 E(NCS )=0.000 E(NOE )=77.698 | | 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)=-1495.265 E(kin)=8774.827 temperature=502.354 | | Etotal =-10270.092 grad(E)=35.117 E(BOND)=2738.541 E(ANGL)=2420.475 | | E(DIHE)=1998.855 E(IMPR)=213.228 E(VDW )=639.161 E(ELEC)=-18383.549 | | E(HARM)=0.000 E(CDIH)=22.675 E(NCS )=0.000 E(NOE )=80.522 | | 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)=87.774 E(kin)=74.551 temperature=4.268 | | Etotal =113.959 grad(E)=0.620 E(BOND)=72.387 E(ANGL)=65.619 | | E(DIHE)=20.902 E(IMPR)=8.022 E(VDW )=34.615 E(ELEC)=56.993 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=6.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-909.260 E(kin)=8777.348 temperature=502.499 | | Etotal =-9686.608 grad(E)=35.749 E(BOND)=2818.029 E(ANGL)=2410.964 | | E(DIHE)=2116.903 E(IMPR)=191.198 E(VDW )=659.324 E(ELEC)=-17973.562 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=69.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=478.913 E(kin)=82.685 temperature=4.734 | | Etotal =488.856 grad(E)=0.732 E(BOND)=96.916 E(ANGL)=86.974 | | E(DIHE)=158.003 E(IMPR)=23.606 E(VDW )=125.392 E(ELEC)=291.592 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=10.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1820.908 E(kin)=8765.322 temperature=501.810 | | Etotal =-10586.230 grad(E)=34.136 E(BOND)=2706.678 E(ANGL)=2432.654 | | E(DIHE)=1939.175 E(IMPR)=200.770 E(VDW )=718.678 E(ELEC)=-18697.476 | | E(HARM)=0.000 E(CDIH)=27.359 E(NCS )=0.000 E(NOE )=85.931 | | 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)=-1740.036 E(kin)=8753.369 temperature=501.126 | | Etotal =-10493.406 grad(E)=34.930 E(BOND)=2710.238 E(ANGL)=2442.105 | | E(DIHE)=1954.554 E(IMPR)=209.186 E(VDW )=675.633 E(ELEC)=-18591.728 | | E(HARM)=0.000 E(CDIH)=20.274 E(NCS )=0.000 E(NOE )=86.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.487 E(kin)=67.861 temperature=3.885 | | Etotal =91.518 grad(E)=0.572 E(BOND)=54.342 E(ANGL)=60.136 | | E(DIHE)=11.871 E(IMPR)=6.790 E(VDW )=22.028 E(ELEC)=54.798 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=7.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1075.416 E(kin)=8772.552 temperature=502.224 | | Etotal =-9847.968 grad(E)=35.585 E(BOND)=2796.471 E(ANGL)=2417.192 | | E(DIHE)=2084.433 E(IMPR)=194.796 E(VDW )=662.585 E(ELEC)=-18097.195 | | E(HARM)=0.000 E(CDIH)=20.797 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=542.815 E(kin)=80.514 temperature=4.609 | | Etotal =544.983 grad(E)=0.776 E(BOND)=99.819 E(ANGL)=83.247 | | E(DIHE)=155.619 E(IMPR)=22.512 E(VDW )=112.775 E(ELEC)=360.225 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=12.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1933.416 E(kin)=8833.046 temperature=505.687 | | Etotal =-10766.462 grad(E)=34.319 E(BOND)=2696.677 E(ANGL)=2407.909 | | E(DIHE)=1950.235 E(IMPR)=213.707 E(VDW )=677.504 E(ELEC)=-18808.987 | | E(HARM)=0.000 E(CDIH)=21.189 E(NCS )=0.000 E(NOE )=75.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1809.343 E(kin)=8750.462 temperature=500.959 | | Etotal =-10559.805 grad(E)=34.910 E(BOND)=2705.149 E(ANGL)=2476.184 | | E(DIHE)=1935.308 E(IMPR)=213.973 E(VDW )=731.847 E(ELEC)=-18736.558 | | E(HARM)=0.000 E(CDIH)=25.254 E(NCS )=0.000 E(NOE )=89.037 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.817 E(kin)=62.731 temperature=3.591 | | Etotal =93.208 grad(E)=0.494 E(BOND)=54.987 E(ANGL)=56.616 | | E(DIHE)=8.373 E(IMPR)=6.934 E(VDW )=36.690 E(ELEC)=39.407 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=10.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1197.737 E(kin)=8768.871 temperature=502.013 | | Etotal =-9966.607 grad(E)=35.473 E(BOND)=2781.251 E(ANGL)=2427.024 | | E(DIHE)=2059.579 E(IMPR)=197.992 E(VDW )=674.129 E(ELEC)=-18203.756 | | E(HARM)=0.000 E(CDIH)=21.540 E(NCS )=0.000 E(NOE )=75.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=566.333 E(kin)=78.267 temperature=4.481 | | Etotal =565.093 grad(E)=0.778 E(BOND)=99.827 E(ANGL)=82.417 | | E(DIHE)=152.583 E(IMPR)=21.941 E(VDW )=107.187 E(ELEC)=406.410 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=13.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2010.165 E(kin)=8743.739 temperature=500.574 | | Etotal =-10753.904 grad(E)=34.461 E(BOND)=2728.243 E(ANGL)=2421.706 | | E(DIHE)=1943.804 E(IMPR)=212.185 E(VDW )=695.255 E(ELEC)=-18853.680 | | E(HARM)=0.000 E(CDIH)=20.280 E(NCS )=0.000 E(NOE )=78.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1962.731 E(kin)=8740.991 temperature=500.417 | | Etotal =-10703.722 grad(E)=34.741 E(BOND)=2690.078 E(ANGL)=2436.809 | | E(DIHE)=1947.841 E(IMPR)=215.491 E(VDW )=726.675 E(ELEC)=-18826.609 | | E(HARM)=0.000 E(CDIH)=21.789 E(NCS )=0.000 E(NOE )=84.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.392 E(kin)=41.122 temperature=2.354 | | Etotal =51.376 grad(E)=0.288 E(BOND)=47.665 E(ANGL)=50.007 | | E(DIHE)=9.831 E(IMPR)=6.477 E(VDW )=16.097 E(ELEC)=36.808 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=7.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1307.022 E(kin)=8764.888 temperature=501.785 | | Etotal =-10071.909 grad(E)=35.368 E(BOND)=2768.226 E(ANGL)=2428.422 | | E(DIHE)=2043.617 E(IMPR)=200.492 E(VDW )=681.636 E(ELEC)=-18292.735 | | E(HARM)=0.000 E(CDIH)=21.575 E(NCS )=0.000 E(NOE )=76.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=588.803 E(kin)=74.749 temperature=4.279 | | Etotal =583.626 grad(E)=0.772 E(BOND)=99.419 E(ANGL)=78.684 | | E(DIHE)=146.623 E(IMPR)=21.357 E(VDW )=101.108 E(ELEC)=435.053 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=13.008 | | 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 608875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2055.634 E(kin)=8730.440 temperature=499.813 | | Etotal =-10786.074 grad(E)=34.410 E(BOND)=2694.132 E(ANGL)=2403.571 | | E(DIHE)=1933.827 E(IMPR)=188.542 E(VDW )=644.845 E(ELEC)=-18742.740 | | E(HARM)=0.000 E(CDIH)=29.733 E(NCS )=0.000 E(NOE )=62.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2041.453 E(kin)=8738.756 temperature=500.289 | | Etotal =-10780.209 grad(E)=34.685 E(BOND)=2673.240 E(ANGL)=2440.085 | | E(DIHE)=1937.973 E(IMPR)=206.922 E(VDW )=642.977 E(ELEC)=-18783.793 | | E(HARM)=0.000 E(CDIH)=23.255 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.988 E(kin)=46.874 temperature=2.684 | | Etotal =48.111 grad(E)=0.266 E(BOND)=54.504 E(ANGL)=40.363 | | E(DIHE)=9.180 E(IMPR)=8.587 E(VDW )=75.657 E(ELEC)=97.150 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=5.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1398.826 E(kin)=8761.621 temperature=501.598 | | Etotal =-10160.447 grad(E)=35.283 E(BOND)=2756.353 E(ANGL)=2429.880 | | E(DIHE)=2030.411 E(IMPR)=201.296 E(VDW )=676.803 E(ELEC)=-18354.117 | | E(HARM)=0.000 E(CDIH)=21.785 E(NCS )=0.000 E(NOE )=77.142 | | 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 400 steps ----------------------- | E(kin)+E(total)=602.009 E(kin)=72.376 temperature=4.143 | | Etotal =594.310 grad(E)=0.763 E(BOND)=100.034 E(ANGL)=75.072 | | E(DIHE)=141.570 E(IMPR)=20.319 E(VDW )=99.116 E(ELEC)=439.507 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=12.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2097.139 E(kin)=8885.097 temperature=508.667 | | Etotal =-10982.236 grad(E)=34.065 E(BOND)=2727.379 E(ANGL)=2432.208 | | E(DIHE)=1944.940 E(IMPR)=198.646 E(VDW )=634.335 E(ELEC)=-19022.066 | | E(HARM)=0.000 E(CDIH)=21.137 E(NCS )=0.000 E(NOE )=81.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2044.055 E(kin)=8742.508 temperature=500.504 | | Etotal =-10786.564 grad(E)=34.689 E(BOND)=2675.365 E(ANGL)=2437.547 | | E(DIHE)=1942.644 E(IMPR)=193.293 E(VDW )=619.348 E(ELEC)=-18748.290 | | E(HARM)=0.000 E(CDIH)=26.015 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.468 E(kin)=57.293 temperature=3.280 | | Etotal =67.474 grad(E)=0.375 E(BOND)=60.179 E(ANGL)=58.777 | | E(DIHE)=13.284 E(IMPR)=6.311 E(VDW )=21.154 E(ELEC)=90.847 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=8.647 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1470.518 E(kin)=8759.498 temperature=501.477 | | Etotal =-10230.015 grad(E)=35.217 E(BOND)=2747.354 E(ANGL)=2430.732 | | E(DIHE)=2020.659 E(IMPR)=200.406 E(VDW )=670.419 E(ELEC)=-18397.914 | | E(HARM)=0.000 E(CDIH)=22.255 E(NCS )=0.000 E(NOE )=76.072 | | 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 450 steps ----------------------- | E(kin)+E(total)=602.789 E(kin)=71.113 temperature=4.071 | | Etotal =594.292 grad(E)=0.753 E(BOND)=99.726 E(ANGL)=73.480 | | E(DIHE)=136.366 E(IMPR)=19.435 E(VDW )=95.437 E(ELEC)=433.550 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=12.356 | | 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 628558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2245.833 E(kin)=8756.411 temperature=501.300 | | Etotal =-11002.244 grad(E)=34.417 E(BOND)=2657.955 E(ANGL)=2461.145 | | E(DIHE)=1911.551 E(IMPR)=194.692 E(VDW )=586.538 E(ELEC)=-18927.896 | | E(HARM)=0.000 E(CDIH)=19.503 E(NCS )=0.000 E(NOE )=94.267 | | 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)=-2205.751 E(kin)=8750.207 temperature=500.945 | | Etotal =-10955.958 grad(E)=34.566 E(BOND)=2668.338 E(ANGL)=2452.846 | | E(DIHE)=1926.666 E(IMPR)=195.549 E(VDW )=654.936 E(ELEC)=-18961.305 | | E(HARM)=0.000 E(CDIH)=23.938 E(NCS )=0.000 E(NOE )=83.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.749 E(kin)=57.845 temperature=3.312 | | Etotal =69.404 grad(E)=0.436 E(BOND)=56.078 E(ANGL)=47.138 | | E(DIHE)=18.433 E(IMPR)=7.773 E(VDW )=39.486 E(ELEC)=58.615 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=9.621 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1544.041 E(kin)=8758.569 temperature=501.423 | | Etotal =-10302.610 grad(E)=35.152 E(BOND)=2739.453 E(ANGL)=2432.943 | | E(DIHE)=2011.260 E(IMPR)=199.921 E(VDW )=668.871 E(ELEC)=-18454.253 | | E(HARM)=0.000 E(CDIH)=22.424 E(NCS )=0.000 E(NOE )=76.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=613.105 E(kin)=69.955 temperature=4.005 | | Etotal =604.794 grad(E)=0.754 E(BOND)=99.132 E(ANGL)=71.593 | | E(DIHE)=132.534 E(IMPR)=18.658 E(VDW )=91.514 E(ELEC)=445.061 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=12.291 | | 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 638448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2239.450 E(kin)=8653.480 temperature=495.407 | | Etotal =-10892.931 grad(E)=35.067 E(BOND)=2693.806 E(ANGL)=2502.179 | | E(DIHE)=1966.687 E(IMPR)=199.693 E(VDW )=600.866 E(ELEC)=-18937.963 | | E(HARM)=0.000 E(CDIH)=20.699 E(NCS )=0.000 E(NOE )=61.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2250.105 E(kin)=8732.808 temperature=499.949 | | Etotal =-10982.913 grad(E)=34.492 E(BOND)=2655.456 E(ANGL)=2407.004 | | E(DIHE)=1945.636 E(IMPR)=200.721 E(VDW )=601.053 E(ELEC)=-18884.047 | | E(HARM)=0.000 E(CDIH)=20.419 E(NCS )=0.000 E(NOE )=70.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.630 E(kin)=66.225 temperature=3.791 | | Etotal =71.957 grad(E)=0.474 E(BOND)=51.175 E(ANGL)=43.168 | | E(DIHE)=24.516 E(IMPR)=9.774 E(VDW )=22.998 E(ELEC)=55.020 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=7.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1608.229 E(kin)=8756.227 temperature=501.289 | | Etotal =-10364.455 grad(E)=35.092 E(BOND)=2731.816 E(ANGL)=2430.585 | | E(DIHE)=2005.294 E(IMPR)=199.993 E(VDW )=662.706 E(ELEC)=-18493.325 | | E(HARM)=0.000 E(CDIH)=22.241 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=618.858 E(kin)=70.017 temperature=4.008 | | Etotal =609.297 grad(E)=0.757 E(BOND)=98.767 E(ANGL)=69.890 | | E(DIHE)=127.980 E(IMPR)=18.033 E(VDW )=89.676 E(ELEC)=442.283 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=12.035 | | 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 646210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2363.091 E(kin)=8742.250 temperature=500.489 | | Etotal =-11105.341 grad(E)=34.675 E(BOND)=2624.398 E(ANGL)=2383.047 | | E(DIHE)=1954.547 E(IMPR)=205.778 E(VDW )=488.449 E(ELEC)=-18870.941 | | E(HARM)=0.000 E(CDIH)=26.776 E(NCS )=0.000 E(NOE )=82.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.988 E(kin)=8751.226 temperature=501.003 | | Etotal =-11067.214 grad(E)=34.457 E(BOND)=2633.017 E(ANGL)=2388.402 | | E(DIHE)=1941.584 E(IMPR)=199.648 E(VDW )=521.320 E(ELEC)=-18847.812 | | E(HARM)=0.000 E(CDIH)=22.328 E(NCS )=0.000 E(NOE )=74.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.031 E(kin)=45.521 temperature=2.606 | | Etotal =60.803 grad(E)=0.277 E(BOND)=44.875 E(ANGL)=44.852 | | E(DIHE)=15.204 E(IMPR)=6.448 E(VDW )=33.768 E(ELEC)=38.668 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=5.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1667.209 E(kin)=8755.810 temperature=501.266 | | Etotal =-10423.019 grad(E)=35.039 E(BOND)=2723.583 E(ANGL)=2427.070 | | E(DIHE)=1999.985 E(IMPR)=199.965 E(VDW )=650.924 E(ELEC)=-18522.866 | | E(HARM)=0.000 E(CDIH)=22.248 E(NCS )=0.000 E(NOE )=76.073 | | 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 600 steps ----------------------- | E(kin)+E(total)=624.109 E(kin)=68.326 temperature=3.912 | | Etotal =615.094 grad(E)=0.750 E(BOND)=99.275 E(ANGL)=69.146 | | E(DIHE)=123.868 E(IMPR)=17.366 E(VDW )=94.835 E(ELEC)=434.783 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=11.659 | | 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 654759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2482.895 E(kin)=8697.665 temperature=497.937 | | Etotal =-11180.561 grad(E)=34.757 E(BOND)=2627.484 E(ANGL)=2369.036 | | E(DIHE)=1916.015 E(IMPR)=201.899 E(VDW )=575.303 E(ELEC)=-18971.599 | | E(HARM)=0.000 E(CDIH)=18.551 E(NCS )=0.000 E(NOE )=82.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2412.063 E(kin)=8746.948 temperature=500.758 | | Etotal =-11159.011 grad(E)=34.412 E(BOND)=2624.275 E(ANGL)=2382.631 | | E(DIHE)=1929.737 E(IMPR)=205.468 E(VDW )=525.154 E(ELEC)=-18924.296 | | E(HARM)=0.000 E(CDIH)=21.997 E(NCS )=0.000 E(NOE )=76.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.135 E(kin)=51.405 temperature=2.943 | | Etotal =63.628 grad(E)=0.346 E(BOND)=48.708 E(ANGL)=45.073 | | E(DIHE)=9.862 E(IMPR)=5.512 E(VDW )=18.645 E(ELEC)=47.334 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=8.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1724.505 E(kin)=8755.128 temperature=501.226 | | Etotal =-10479.633 grad(E)=34.991 E(BOND)=2715.944 E(ANGL)=2423.651 | | E(DIHE)=1994.581 E(IMPR)=200.388 E(VDW )=641.249 E(ELEC)=-18553.745 | | E(HARM)=0.000 E(CDIH)=22.229 E(NCS )=0.000 E(NOE )=76.069 | | 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 650 steps ----------------------- | E(kin)+E(total)=631.683 E(kin)=67.217 temperature=3.848 | | Etotal =622.906 grad(E)=0.746 E(BOND)=99.900 E(ANGL)=68.628 | | E(DIHE)=120.503 E(IMPR)=16.819 E(VDW )=97.220 E(ELEC)=431.404 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=11.452 | | 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 661432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2443.866 E(kin)=8628.642 temperature=493.985 | | Etotal =-11072.508 grad(E)=34.692 E(BOND)=2652.288 E(ANGL)=2381.450 | | E(DIHE)=1928.505 E(IMPR)=208.637 E(VDW )=548.030 E(ELEC)=-18903.194 | | E(HARM)=0.000 E(CDIH)=25.598 E(NCS )=0.000 E(NOE )=86.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2516.760 E(kin)=8726.780 temperature=499.604 | | Etotal =-11243.540 grad(E)=34.370 E(BOND)=2629.761 E(ANGL)=2352.009 | | E(DIHE)=1905.897 E(IMPR)=201.617 E(VDW )=551.789 E(ELEC)=-18988.490 | | E(HARM)=0.000 E(CDIH)=18.329 E(NCS )=0.000 E(NOE )=85.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.924 E(kin)=59.864 temperature=3.427 | | Etotal =70.502 grad(E)=0.231 E(BOND)=49.478 E(ANGL)=41.774 | | E(DIHE)=10.718 E(IMPR)=7.554 E(VDW )=27.017 E(ELEC)=51.997 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=8.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1781.095 E(kin)=8753.103 temperature=501.111 | | Etotal =-10534.198 grad(E)=34.946 E(BOND)=2709.788 E(ANGL)=2418.534 | | E(DIHE)=1988.247 E(IMPR)=200.476 E(VDW )=634.859 E(ELEC)=-18584.798 | | E(HARM)=0.000 E(CDIH)=21.951 E(NCS )=0.000 E(NOE )=76.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=642.059 E(kin)=67.117 temperature=3.842 | | Etotal =631.947 grad(E)=0.739 E(BOND)=99.673 E(ANGL)=69.559 | | E(DIHE)=118.379 E(IMPR)=16.335 E(VDW )=96.745 E(ELEC)=430.750 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=11.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2510.411 E(kin)=8742.799 temperature=500.521 | | Etotal =-11253.211 grad(E)=34.441 E(BOND)=2569.007 E(ANGL)=2372.835 | | E(DIHE)=1870.372 E(IMPR)=182.064 E(VDW )=536.765 E(ELEC)=-18912.652 | | E(HARM)=0.000 E(CDIH)=29.267 E(NCS )=0.000 E(NOE )=99.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2507.759 E(kin)=8744.297 temperature=500.606 | | Etotal =-11252.056 grad(E)=34.408 E(BOND)=2629.907 E(ANGL)=2383.689 | | E(DIHE)=1893.433 E(IMPR)=195.069 E(VDW )=572.583 E(ELEC)=-19032.524 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=87.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.972 E(kin)=56.805 temperature=3.252 | | Etotal =67.034 grad(E)=0.218 E(BOND)=53.736 E(ANGL)=38.690 | | E(DIHE)=18.995 E(IMPR)=5.565 E(VDW )=20.486 E(ELEC)=65.315 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=8.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1829.539 E(kin)=8752.516 temperature=501.077 | | Etotal =-10582.055 grad(E)=34.910 E(BOND)=2704.463 E(ANGL)=2416.211 | | E(DIHE)=1981.926 E(IMPR)=200.115 E(VDW )=630.707 E(ELEC)=-18614.647 | | E(HARM)=0.000 E(CDIH)=21.736 E(NCS )=0.000 E(NOE )=77.433 | | 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 750 steps ----------------------- | E(kin)+E(total)=646.369 E(kin)=66.516 temperature=3.808 | | Etotal =636.472 grad(E)=0.728 E(BOND)=99.307 E(ANGL)=68.493 | | E(DIHE)=116.888 E(IMPR)=15.904 E(VDW )=94.894 E(ELEC)=431.199 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=11.648 | | 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 676007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2547.805 E(kin)=8692.206 temperature=497.624 | | Etotal =-11240.011 grad(E)=34.137 E(BOND)=2622.424 E(ANGL)=2426.720 | | E(DIHE)=1869.487 E(IMPR)=204.203 E(VDW )=504.712 E(ELEC)=-18976.038 | | E(HARM)=0.000 E(CDIH)=16.709 E(NCS )=0.000 E(NOE )=91.772 | | 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)=-2559.060 E(kin)=8736.031 temperature=500.133 | | Etotal =-11295.091 grad(E)=34.275 E(BOND)=2612.053 E(ANGL)=2393.415 | | E(DIHE)=1869.975 E(IMPR)=195.213 E(VDW )=511.120 E(ELEC)=-18981.472 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=85.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.783 E(kin)=43.023 temperature=2.463 | | Etotal =46.741 grad(E)=0.255 E(BOND)=53.849 E(ANGL)=36.218 | | E(DIHE)=7.270 E(IMPR)=11.312 E(VDW )=16.041 E(ELEC)=58.479 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=9.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1875.134 E(kin)=8751.486 temperature=501.018 | | Etotal =-10626.620 grad(E)=34.871 E(BOND)=2698.687 E(ANGL)=2414.786 | | E(DIHE)=1974.929 E(IMPR)=199.809 E(VDW )=623.233 E(ELEC)=-18637.573 | | E(HARM)=0.000 E(CDIH)=21.575 E(NCS )=0.000 E(NOE )=77.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=650.312 E(kin)=65.417 temperature=3.745 | | Etotal =640.082 grad(E)=0.725 E(BOND)=99.635 E(ANGL)=67.160 | | E(DIHE)=116.389 E(IMPR)=15.701 E(VDW )=96.416 E(ELEC)=427.095 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=11.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2553.169 E(kin)=8731.905 temperature=499.897 | | Etotal =-11285.073 grad(E)=34.258 E(BOND)=2599.828 E(ANGL)=2413.957 | | E(DIHE)=1906.898 E(IMPR)=203.375 E(VDW )=451.189 E(ELEC)=-18975.247 | | E(HARM)=0.000 E(CDIH)=19.352 E(NCS )=0.000 E(NOE )=95.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.150 E(kin)=8736.722 temperature=500.173 | | Etotal =-11257.871 grad(E)=34.323 E(BOND)=2612.545 E(ANGL)=2393.354 | | E(DIHE)=1899.266 E(IMPR)=202.766 E(VDW )=494.567 E(ELEC)=-18964.709 | | E(HARM)=0.000 E(CDIH)=21.344 E(NCS )=0.000 E(NOE )=82.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.892 E(kin)=34.850 temperature=1.995 | | Etotal =37.248 grad(E)=0.147 E(BOND)=47.846 E(ANGL)=27.155 | | E(DIHE)=15.841 E(IMPR)=2.714 E(VDW )=35.166 E(ELEC)=43.488 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=13.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1913.135 E(kin)=8750.617 temperature=500.968 | | Etotal =-10663.752 grad(E)=34.839 E(BOND)=2693.620 E(ANGL)=2413.526 | | E(DIHE)=1970.478 E(IMPR)=199.983 E(VDW )=615.665 E(ELEC)=-18656.817 | | E(HARM)=0.000 E(CDIH)=21.562 E(NCS )=0.000 E(NOE )=78.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=648.962 E(kin)=64.119 temperature=3.671 | | Etotal =638.551 grad(E)=0.716 E(BOND)=99.442 E(ANGL)=65.681 | | E(DIHE)=114.374 E(IMPR)=15.263 E(VDW )=98.684 E(ELEC)=421.564 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=11.832 | | 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 686581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2530.725 E(kin)=8749.631 temperature=500.912 | | Etotal =-11280.356 grad(E)=34.240 E(BOND)=2569.998 E(ANGL)=2375.556 | | E(DIHE)=1879.625 E(IMPR)=213.456 E(VDW )=549.993 E(ELEC)=-18951.869 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=65.601 | | 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)=-2513.142 E(kin)=8731.022 temperature=499.846 | | Etotal =-11244.164 grad(E)=34.292 E(BOND)=2616.970 E(ANGL)=2387.488 | | E(DIHE)=1881.955 E(IMPR)=199.266 E(VDW )=517.823 E(ELEC)=-18942.150 | | E(HARM)=0.000 E(CDIH)=19.095 E(NCS )=0.000 E(NOE )=75.390 | | 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)=32.846 E(kin)=38.522 temperature=2.205 | | Etotal =45.251 grad(E)=0.143 E(BOND)=53.158 E(ANGL)=35.036 | | E(DIHE)=14.023 E(IMPR)=7.087 E(VDW )=44.647 E(ELEC)=41.064 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=10.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1946.469 E(kin)=8749.529 temperature=500.906 | | Etotal =-10695.998 grad(E)=34.808 E(BOND)=2689.362 E(ANGL)=2412.079 | | E(DIHE)=1965.560 E(IMPR)=199.943 E(VDW )=610.229 E(ELEC)=-18672.668 | | E(HARM)=0.000 E(CDIH)=21.425 E(NCS )=0.000 E(NOE )=78.073 | | 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 900 steps ----------------------- | E(kin)+E(total)=645.526 E(kin)=63.130 temperature=3.614 | | Etotal =634.731 grad(E)=0.707 E(BOND)=99.018 E(ANGL)=64.638 | | E(DIHE)=113.034 E(IMPR)=14.927 E(VDW )=99.048 E(ELEC)=414.980 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=11.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2663.663 E(kin)=8842.628 temperature=506.236 | | Etotal =-11506.290 grad(E)=34.053 E(BOND)=2524.425 E(ANGL)=2378.596 | | E(DIHE)=1901.511 E(IMPR)=191.460 E(VDW )=431.002 E(ELEC)=-19032.560 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=84.674 | | 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)=-2561.664 E(kin)=8752.713 temperature=501.088 | | Etotal =-11314.376 grad(E)=34.277 E(BOND)=2619.190 E(ANGL)=2370.771 | | E(DIHE)=1886.059 E(IMPR)=205.762 E(VDW )=480.394 E(ELEC)=-18971.990 | | E(HARM)=0.000 E(CDIH)=21.813 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.503 E(kin)=41.422 temperature=2.371 | | Etotal =65.438 grad(E)=0.180 E(BOND)=55.352 E(ANGL)=28.479 | | E(DIHE)=9.903 E(IMPR)=6.917 E(VDW )=37.248 E(ELEC)=57.982 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=7.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1978.847 E(kin)=8749.696 temperature=500.916 | | Etotal =-10728.544 grad(E)=34.780 E(BOND)=2685.668 E(ANGL)=2409.905 | | E(DIHE)=1961.376 E(IMPR)=200.249 E(VDW )=603.395 E(ELEC)=-18688.422 | | E(HARM)=0.000 E(CDIH)=21.445 E(NCS )=0.000 E(NOE )=77.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=643.196 E(kin)=62.181 temperature=3.560 | | Etotal =633.223 grad(E)=0.700 E(BOND)=98.465 E(ANGL)=63.922 | | E(DIHE)=111.465 E(IMPR)=14.673 E(VDW )=101.033 E(ELEC)=409.621 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=11.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2563.140 E(kin)=8734.684 temperature=500.056 | | Etotal =-11297.824 grad(E)=34.499 E(BOND)=2609.834 E(ANGL)=2319.434 | | E(DIHE)=1898.744 E(IMPR)=202.433 E(VDW )=426.784 E(ELEC)=-18857.236 | | E(HARM)=0.000 E(CDIH)=21.708 E(NCS )=0.000 E(NOE )=80.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.807 E(kin)=8718.850 temperature=499.150 | | Etotal =-11422.657 grad(E)=34.245 E(BOND)=2603.466 E(ANGL)=2356.575 | | E(DIHE)=1904.094 E(IMPR)=194.702 E(VDW )=402.004 E(ELEC)=-18976.768 | | E(HARM)=0.000 E(CDIH)=21.404 E(NCS )=0.000 E(NOE )=71.865 | | 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)=61.556 E(kin)=51.730 temperature=2.962 | | Etotal =89.739 grad(E)=0.181 E(BOND)=43.711 E(ANGL)=33.683 | | E(DIHE)=9.626 E(IMPR)=4.322 E(VDW )=29.690 E(ELEC)=67.394 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=5.964 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2015.095 E(kin)=8748.154 temperature=500.827 | | Etotal =-10763.249 grad(E)=34.753 E(BOND)=2681.558 E(ANGL)=2407.238 | | E(DIHE)=1958.512 E(IMPR)=199.972 E(VDW )=593.326 E(ELEC)=-18702.839 | | E(HARM)=0.000 E(CDIH)=21.443 E(NCS )=0.000 E(NOE )=77.541 | | 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 1000 steps ----------------------- | E(kin)+E(total)=646.661 E(kin)=62.066 temperature=3.553 | | Etotal =635.776 grad(E)=0.693 E(BOND)=98.118 E(ANGL)=63.824 | | E(DIHE)=109.379 E(IMPR)=14.385 E(VDW )=108.018 E(ELEC)=404.446 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=11.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2516.994 E(kin)=8785.200 temperature=502.948 | | Etotal =-11302.195 grad(E)=34.162 E(BOND)=2563.867 E(ANGL)=2330.917 | | E(DIHE)=1856.276 E(IMPR)=193.113 E(VDW )=394.612 E(ELEC)=-18753.488 | | E(HARM)=0.000 E(CDIH)=24.600 E(NCS )=0.000 E(NOE )=87.909 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2545.501 E(kin)=8728.770 temperature=499.717 | | Etotal =-11274.271 grad(E)=34.408 E(BOND)=2622.378 E(ANGL)=2335.498 | | E(DIHE)=1883.621 E(IMPR)=198.083 E(VDW )=443.805 E(ELEC)=-18858.723 | | E(HARM)=0.000 E(CDIH)=23.232 E(NCS )=0.000 E(NOE )=77.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.303 E(kin)=36.576 temperature=2.094 | | Etotal =39.725 grad(E)=0.199 E(BOND)=55.290 E(ANGL)=40.986 | | E(DIHE)=11.770 E(IMPR)=4.697 E(VDW )=23.693 E(ELEC)=53.955 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2040.353 E(kin)=8747.231 temperature=500.774 | | Etotal =-10787.584 grad(E)=34.737 E(BOND)=2678.740 E(ANGL)=2403.822 | | E(DIHE)=1954.946 E(IMPR)=199.882 E(VDW )=586.206 E(ELEC)=-18710.262 | | E(HARM)=0.000 E(CDIH)=21.528 E(NCS )=0.000 E(NOE )=77.555 | | 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 1050 steps ----------------------- | E(kin)+E(total)=641.118 E(kin)=61.233 temperature=3.506 | | Etotal =629.985 grad(E)=0.682 E(BOND)=97.330 E(ANGL)=64.753 | | E(DIHE)=107.959 E(IMPR)=14.082 E(VDW )=110.240 E(ELEC)=396.267 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=11.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2492.147 E(kin)=8724.448 temperature=499.470 | | Etotal =-11216.596 grad(E)=34.260 E(BOND)=2642.809 E(ANGL)=2393.211 | | E(DIHE)=1884.410 E(IMPR)=206.861 E(VDW )=272.192 E(ELEC)=-18708.863 | | E(HARM)=0.000 E(CDIH)=14.901 E(NCS )=0.000 E(NOE )=77.884 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2511.492 E(kin)=8728.545 temperature=499.705 | | Etotal =-11240.037 grad(E)=34.505 E(BOND)=2636.335 E(ANGL)=2385.770 | | E(DIHE)=1866.771 E(IMPR)=211.949 E(VDW )=398.369 E(ELEC)=-18837.173 | | E(HARM)=0.000 E(CDIH)=21.689 E(NCS )=0.000 E(NOE )=76.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.808 E(kin)=31.694 temperature=1.814 | | Etotal =34.354 grad(E)=0.168 E(BOND)=45.723 E(ANGL)=25.895 | | E(DIHE)=12.786 E(IMPR)=7.645 E(VDW )=58.983 E(ELEC)=70.755 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=7.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2061.768 E(kin)=8746.382 temperature=500.726 | | Etotal =-10808.150 grad(E)=34.726 E(BOND)=2676.813 E(ANGL)=2403.002 | | E(DIHE)=1950.938 E(IMPR)=200.430 E(VDW )=577.668 E(ELEC)=-18716.031 | | E(HARM)=0.000 E(CDIH)=21.536 E(NCS )=0.000 E(NOE )=77.495 | | 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 1100 steps ----------------------- | E(kin)+E(total)=634.027 E(kin)=60.331 temperature=3.454 | | Etotal =622.717 grad(E)=0.669 E(BOND)=95.997 E(ANGL)=63.616 | | E(DIHE)=107.098 E(IMPR)=14.080 E(VDW )=115.280 E(ELEC)=388.351 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=11.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2596.534 E(kin)=8730.774 temperature=499.832 | | Etotal =-11327.308 grad(E)=34.454 E(BOND)=2724.026 E(ANGL)=2304.482 | | E(DIHE)=1881.242 E(IMPR)=199.655 E(VDW )=340.386 E(ELEC)=-18862.774 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=71.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2556.437 E(kin)=8748.333 temperature=500.837 | | Etotal =-11304.770 grad(E)=34.416 E(BOND)=2607.868 E(ANGL)=2367.417 | | E(DIHE)=1898.189 E(IMPR)=199.963 E(VDW )=315.140 E(ELEC)=-18786.538 | | E(HARM)=0.000 E(CDIH)=18.013 E(NCS )=0.000 E(NOE )=75.177 | | 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)=49.398 E(kin)=48.201 temperature=2.759 | | Etotal =62.182 grad(E)=0.208 E(BOND)=51.401 E(ANGL)=33.784 | | E(DIHE)=11.301 E(IMPR)=5.157 E(VDW )=31.402 E(ELEC)=53.602 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=3.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2083.276 E(kin)=8746.466 temperature=500.731 | | Etotal =-10829.742 grad(E)=34.713 E(BOND)=2673.815 E(ANGL)=2401.455 | | E(DIHE)=1948.644 E(IMPR)=200.410 E(VDW )=566.254 E(ELEC)=-18719.097 | | E(HARM)=0.000 E(CDIH)=21.382 E(NCS )=0.000 E(NOE )=77.395 | | 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 1150 steps ----------------------- | E(kin)+E(total)=628.327 E(kin)=59.856 temperature=3.427 | | Etotal =617.529 grad(E)=0.659 E(BOND)=95.537 E(ANGL)=63.034 | | E(DIHE)=105.321 E(IMPR)=13.813 E(VDW )=124.984 E(ELEC)=380.251 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=10.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2485.737 E(kin)=8684.726 temperature=497.196 | | Etotal =-11170.463 grad(E)=34.902 E(BOND)=2742.019 E(ANGL)=2369.042 | | E(DIHE)=1857.273 E(IMPR)=200.680 E(VDW )=470.244 E(ELEC)=-18920.729 | | E(HARM)=0.000 E(CDIH)=19.709 E(NCS )=0.000 E(NOE )=91.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2586.968 E(kin)=8719.755 temperature=499.201 | | Etotal =-11306.723 grad(E)=34.402 E(BOND)=2615.856 E(ANGL)=2368.170 | | E(DIHE)=1878.675 E(IMPR)=202.434 E(VDW )=408.316 E(ELEC)=-18879.813 | | E(HARM)=0.000 E(CDIH)=20.677 E(NCS )=0.000 E(NOE )=78.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.318 E(kin)=63.877 temperature=3.657 | | Etotal =94.515 grad(E)=0.178 E(BOND)=50.664 E(ANGL)=57.194 | | E(DIHE)=13.071 E(IMPR)=5.549 E(VDW )=50.257 E(ELEC)=35.288 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2104.263 E(kin)=8745.353 temperature=500.667 | | Etotal =-10849.616 grad(E)=34.700 E(BOND)=2671.400 E(ANGL)=2400.068 | | E(DIHE)=1945.729 E(IMPR)=200.494 E(VDW )=559.673 E(ELEC)=-18725.793 | | E(HARM)=0.000 E(CDIH)=21.353 E(NCS )=0.000 E(NOE )=77.460 | | 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 1200 steps ----------------------- | E(kin)+E(total)=623.439 E(kin)=60.266 temperature=3.450 | | Etotal =612.299 grad(E)=0.649 E(BOND)=94.806 E(ANGL)=63.153 | | E(DIHE)=104.082 E(IMPR)=13.576 E(VDW )=126.773 E(ELEC)=373.697 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=10.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2555.688 E(kin)=8713.711 temperature=498.855 | | Etotal =-11269.399 grad(E)=34.675 E(BOND)=2683.263 E(ANGL)=2384.654 | | E(DIHE)=1865.453 E(IMPR)=205.188 E(VDW )=286.557 E(ELEC)=-18786.450 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=77.629 | | 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)=-2499.266 E(kin)=8742.842 temperature=500.523 | | Etotal =-11242.108 grad(E)=34.499 E(BOND)=2640.905 E(ANGL)=2381.343 | | E(DIHE)=1858.348 E(IMPR)=205.327 E(VDW )=409.157 E(ELEC)=-18839.987 | | E(HARM)=0.000 E(CDIH)=20.893 E(NCS )=0.000 E(NOE )=81.907 | | 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)=32.207 E(kin)=52.324 temperature=2.996 | | Etotal =62.354 grad(E)=0.300 E(BOND)=43.190 E(ANGL)=31.094 | | E(DIHE)=9.311 E(IMPR)=7.492 E(VDW )=66.746 E(ELEC)=45.921 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=5.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2120.063 E(kin)=8745.253 temperature=500.661 | | Etotal =-10865.316 grad(E)=34.692 E(BOND)=2670.180 E(ANGL)=2399.319 | | E(DIHE)=1942.234 E(IMPR)=200.688 E(VDW )=553.652 E(ELEC)=-18730.361 | | E(HARM)=0.000 E(CDIH)=21.335 E(NCS )=0.000 E(NOE )=77.638 | | 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 1250 steps ----------------------- | E(kin)+E(total)=615.761 E(kin)=59.970 temperature=3.433 | | Etotal =604.966 grad(E)=0.640 E(BOND)=93.482 E(ANGL)=62.297 | | E(DIHE)=103.423 E(IMPR)=13.419 E(VDW )=128.361 E(ELEC)=366.945 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=10.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2452.186 E(kin)=8721.863 temperature=499.322 | | Etotal =-11174.049 grad(E)=34.907 E(BOND)=2733.053 E(ANGL)=2336.738 | | E(DIHE)=1891.906 E(IMPR)=196.612 E(VDW )=334.697 E(ELEC)=-18747.203 | | E(HARM)=0.000 E(CDIH)=20.080 E(NCS )=0.000 E(NOE )=60.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.881 E(kin)=8720.980 temperature=499.272 | | Etotal =-11189.862 grad(E)=34.580 E(BOND)=2650.730 E(ANGL)=2350.363 | | E(DIHE)=1867.399 E(IMPR)=193.638 E(VDW )=376.854 E(ELEC)=-18731.122 | | E(HARM)=0.000 E(CDIH)=19.412 E(NCS )=0.000 E(NOE )=82.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.855 E(kin)=31.989 temperature=1.831 | | Etotal =37.837 grad(E)=0.187 E(BOND)=45.830 E(ANGL)=23.495 | | E(DIHE)=11.005 E(IMPR)=10.755 E(VDW )=43.216 E(ELEC)=32.779 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=11.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2133.479 E(kin)=8744.319 temperature=500.608 | | Etotal =-10877.798 grad(E)=34.688 E(BOND)=2669.432 E(ANGL)=2397.436 | | E(DIHE)=1939.355 E(IMPR)=200.417 E(VDW )=546.852 E(ELEC)=-18730.390 | | E(HARM)=0.000 E(CDIH)=21.261 E(NCS )=0.000 E(NOE )=77.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=607.568 E(kin)=59.323 temperature=3.396 | | Etotal =596.539 grad(E)=0.629 E(BOND)=92.183 E(ANGL)=61.980 | | E(DIHE)=102.454 E(IMPR)=13.395 E(VDW )=130.655 E(ELEC)=359.877 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=10.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2436.121 E(kin)=8749.977 temperature=500.932 | | Etotal =-11186.098 grad(E)=34.643 E(BOND)=2717.656 E(ANGL)=2351.039 | | E(DIHE)=1845.597 E(IMPR)=183.683 E(VDW )=355.870 E(ELEC)=-18728.308 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=69.247 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2483.778 E(kin)=8731.055 temperature=499.848 | | Etotal =-11214.833 grad(E)=34.622 E(BOND)=2650.177 E(ANGL)=2343.346 | | E(DIHE)=1866.903 E(IMPR)=201.151 E(VDW )=315.648 E(ELEC)=-18689.860 | | E(HARM)=0.000 E(CDIH)=18.841 E(NCS )=0.000 E(NOE )=78.961 | | 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)=17.339 E(kin)=36.134 temperature=2.069 | | Etotal =40.628 grad(E)=0.181 E(BOND)=46.314 E(ANGL)=31.372 | | E(DIHE)=9.625 E(IMPR)=8.509 E(VDW )=20.986 E(ELEC)=37.207 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=8.748 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2146.453 E(kin)=8743.828 temperature=500.580 | | Etotal =-10890.281 grad(E)=34.685 E(BOND)=2668.719 E(ANGL)=2395.432 | | E(DIHE)=1936.672 E(IMPR)=200.444 E(VDW )=538.289 E(ELEC)=-18728.889 | | E(HARM)=0.000 E(CDIH)=21.171 E(NCS )=0.000 E(NOE )=77.880 | | 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 1350 steps ----------------------- | E(kin)+E(total)=599.879 E(kin)=58.682 temperature=3.360 | | Etotal =588.890 grad(E)=0.618 E(BOND)=90.970 E(ANGL)=61.968 | | E(DIHE)=101.482 E(IMPR)=13.247 E(VDW )=135.504 E(ELEC)=353.305 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=10.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2389.206 E(kin)=8752.819 temperature=501.094 | | Etotal =-11142.026 grad(E)=34.327 E(BOND)=2629.602 E(ANGL)=2349.254 | | E(DIHE)=1846.320 E(IMPR)=200.349 E(VDW )=338.073 E(ELEC)=-18615.868 | | E(HARM)=0.000 E(CDIH)=22.772 E(NCS )=0.000 E(NOE )=87.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2486.997 E(kin)=8727.391 temperature=499.639 | | Etotal =-11214.389 grad(E)=34.606 E(BOND)=2645.227 E(ANGL)=2329.336 | | E(DIHE)=1847.833 E(IMPR)=191.245 E(VDW )=298.707 E(ELEC)=-18630.476 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=84.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.614 E(kin)=53.661 temperature=3.072 | | Etotal =76.803 grad(E)=0.271 E(BOND)=42.175 E(ANGL)=36.143 | | E(DIHE)=7.475 E(IMPR)=3.601 E(VDW )=29.995 E(ELEC)=35.269 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=8.681 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2158.615 E(kin)=8743.241 temperature=500.546 | | Etotal =-10901.856 grad(E)=34.682 E(BOND)=2667.880 E(ANGL)=2393.072 | | E(DIHE)=1933.499 E(IMPR)=200.115 E(VDW )=529.733 E(ELEC)=-18725.374 | | E(HARM)=0.000 E(CDIH)=21.095 E(NCS )=0.000 E(NOE )=78.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=592.524 E(kin)=58.589 temperature=3.354 | | Etotal =581.579 grad(E)=0.609 E(BOND)=89.792 E(ANGL)=62.450 | | E(DIHE)=101.018 E(IMPR)=13.137 E(VDW )=140.408 E(ELEC)=347.483 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=10.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2453.441 E(kin)=8682.245 temperature=497.054 | | Etotal =-11135.685 grad(E)=34.889 E(BOND)=2659.484 E(ANGL)=2428.708 | | E(DIHE)=1865.136 E(IMPR)=199.854 E(VDW )=446.101 E(ELEC)=-18824.527 | | E(HARM)=0.000 E(CDIH)=19.029 E(NCS )=0.000 E(NOE )=70.529 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2435.672 E(kin)=8741.847 temperature=500.466 | | Etotal =-11177.519 grad(E)=34.663 E(BOND)=2658.269 E(ANGL)=2350.146 | | E(DIHE)=1854.370 E(IMPR)=204.598 E(VDW )=378.872 E(ELEC)=-18713.985 | | E(HARM)=0.000 E(CDIH)=18.484 E(NCS )=0.000 E(NOE )=71.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.584 E(kin)=35.806 temperature=2.050 | | Etotal =42.902 grad(E)=0.243 E(BOND)=42.890 E(ANGL)=28.586 | | E(DIHE)=8.934 E(IMPR)=3.863 E(VDW )=39.412 E(ELEC)=86.356 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=6.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2168.169 E(kin)=8743.193 temperature=500.543 | | Etotal =-10911.362 grad(E)=34.682 E(BOND)=2667.549 E(ANGL)=2391.592 | | E(DIHE)=1930.771 E(IMPR)=200.270 E(VDW )=524.531 E(ELEC)=-18724.982 | | E(HARM)=0.000 E(CDIH)=21.005 E(NCS )=0.000 E(NOE )=77.903 | | 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 1450 steps ----------------------- | E(kin)+E(total)=584.439 E(kin)=57.954 temperature=3.318 | | Etotal =573.728 grad(E)=0.600 E(BOND)=88.606 E(ANGL)=62.089 | | E(DIHE)=100.319 E(IMPR)=12.955 E(VDW )=140.875 E(ELEC)=341.822 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=10.669 | | 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 680691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2489.074 E(kin)=8669.236 temperature=496.309 | | Etotal =-11158.310 grad(E)=34.527 E(BOND)=2673.657 E(ANGL)=2373.996 | | E(DIHE)=1860.238 E(IMPR)=197.320 E(VDW )=428.906 E(ELEC)=-18769.401 | | E(HARM)=0.000 E(CDIH)=20.403 E(NCS )=0.000 E(NOE )=56.572 | | 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)=-2512.430 E(kin)=8736.942 temperature=500.185 | | Etotal =-11249.372 grad(E)=34.636 E(BOND)=2654.721 E(ANGL)=2351.653 | | E(DIHE)=1866.713 E(IMPR)=193.415 E(VDW )=409.207 E(ELEC)=-18820.188 | | E(HARM)=0.000 E(CDIH)=21.045 E(NCS )=0.000 E(NOE )=74.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.633 E(kin)=58.476 temperature=3.348 | | Etotal =77.166 grad(E)=0.159 E(BOND)=37.826 E(ANGL)=34.723 | | E(DIHE)=4.735 E(IMPR)=9.506 E(VDW )=29.083 E(ELEC)=32.676 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=10.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2179.644 E(kin)=8742.985 temperature=500.531 | | Etotal =-10922.629 grad(E)=34.680 E(BOND)=2667.121 E(ANGL)=2390.260 | | E(DIHE)=1928.635 E(IMPR)=200.041 E(VDW )=520.686 E(ELEC)=-18728.155 | | E(HARM)=0.000 E(CDIH)=21.006 E(NCS )=0.000 E(NOE )=77.775 | | 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 1500 steps ----------------------- | E(kin)+E(total)=578.038 E(kin)=57.982 temperature=3.319 | | Etotal =567.514 grad(E)=0.591 E(BOND)=87.420 E(ANGL)=61.791 | | E(DIHE)=99.305 E(IMPR)=12.913 E(VDW )=140.147 E(ELEC)=336.564 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=10.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2446.124 E(kin)=8709.822 temperature=498.633 | | Etotal =-11155.946 grad(E)=34.470 E(BOND)=2578.497 E(ANGL)=2317.390 | | E(DIHE)=1865.463 E(IMPR)=195.568 E(VDW )=510.974 E(ELEC)=-18726.625 | | E(HARM)=0.000 E(CDIH)=20.243 E(NCS )=0.000 E(NOE )=82.543 | | 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)=-2433.163 E(kin)=8728.963 temperature=499.729 | | Etotal =-11162.126 grad(E)=34.676 E(BOND)=2660.182 E(ANGL)=2358.021 | | E(DIHE)=1853.722 E(IMPR)=203.898 E(VDW )=398.940 E(ELEC)=-18729.842 | | E(HARM)=0.000 E(CDIH)=23.363 E(NCS )=0.000 E(NOE )=69.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.246 E(kin)=48.168 temperature=2.758 | | Etotal =50.128 grad(E)=0.159 E(BOND)=34.196 E(ANGL)=28.106 | | E(DIHE)=6.939 E(IMPR)=10.386 E(VDW )=41.791 E(ELEC)=51.335 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=9.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2187.822 E(kin)=8742.532 temperature=500.505 | | Etotal =-10930.355 grad(E)=34.680 E(BOND)=2666.897 E(ANGL)=2389.220 | | E(DIHE)=1926.219 E(IMPR)=200.166 E(VDW )=516.759 E(ELEC)=-18728.210 | | E(HARM)=0.000 E(CDIH)=21.082 E(NCS )=0.000 E(NOE )=77.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=570.426 E(kin)=57.745 temperature=3.306 | | Etotal =559.959 grad(E)=0.582 E(BOND)=86.227 E(ANGL)=61.260 | | E(DIHE)=98.591 E(IMPR)=12.858 E(VDW )=139.737 E(ELEC)=331.219 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=10.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2372.434 E(kin)=8698.643 temperature=497.993 | | Etotal =-11071.077 grad(E)=34.821 E(BOND)=2631.702 E(ANGL)=2373.960 | | E(DIHE)=1854.352 E(IMPR)=216.064 E(VDW )=301.387 E(ELEC)=-18550.450 | | E(HARM)=0.000 E(CDIH)=21.433 E(NCS )=0.000 E(NOE )=80.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2405.864 E(kin)=8725.682 temperature=499.541 | | Etotal =-11131.546 grad(E)=34.679 E(BOND)=2660.980 E(ANGL)=2374.377 | | E(DIHE)=1842.191 E(IMPR)=200.664 E(VDW )=371.804 E(ELEC)=-18679.141 | | E(HARM)=0.000 E(CDIH)=19.129 E(NCS )=0.000 E(NOE )=78.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.249 E(kin)=48.232 temperature=2.761 | | Etotal =53.550 grad(E)=0.261 E(BOND)=39.175 E(ANGL)=31.815 | | E(DIHE)=14.975 E(IMPR)=8.560 E(VDW )=60.616 E(ELEC)=49.046 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=7.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2194.636 E(kin)=8742.006 temperature=500.475 | | Etotal =-10936.642 grad(E)=34.680 E(BOND)=2666.712 E(ANGL)=2388.757 | | E(DIHE)=1923.593 E(IMPR)=200.181 E(VDW )=512.229 E(ELEC)=-18726.676 | | E(HARM)=0.000 E(CDIH)=21.021 E(NCS )=0.000 E(NOE )=77.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=562.743 E(kin)=57.546 temperature=3.294 | | Etotal =552.332 grad(E)=0.575 E(BOND)=85.157 E(ANGL)=60.612 | | E(DIHE)=98.169 E(IMPR)=12.746 E(VDW )=140.240 E(ELEC)=326.230 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=10.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2307.663 E(kin)=8707.307 temperature=498.489 | | Etotal =-11014.970 grad(E)=35.196 E(BOND)=2646.340 E(ANGL)=2390.296 | | E(DIHE)=1872.710 E(IMPR)=189.889 E(VDW )=400.159 E(ELEC)=-18612.054 | | E(HARM)=0.000 E(CDIH)=11.057 E(NCS )=0.000 E(NOE )=86.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2336.478 E(kin)=8727.379 temperature=499.638 | | Etotal =-11063.857 grad(E)=34.735 E(BOND)=2670.933 E(ANGL)=2371.671 | | E(DIHE)=1872.549 E(IMPR)=189.876 E(VDW )=346.807 E(ELEC)=-18610.318 | | E(HARM)=0.000 E(CDIH)=17.934 E(NCS )=0.000 E(NOE )=76.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.588 E(kin)=50.717 temperature=2.904 | | Etotal =56.486 grad(E)=0.409 E(BOND)=40.703 E(ANGL)=31.893 | | E(DIHE)=9.449 E(IMPR)=13.298 E(VDW )=46.005 E(ELEC)=50.887 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=3.954 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2198.934 E(kin)=8741.563 temperature=500.450 | | Etotal =-10940.497 grad(E)=34.682 E(BOND)=2666.840 E(ANGL)=2388.239 | | E(DIHE)=1922.046 E(IMPR)=199.869 E(VDW )=507.216 E(ELEC)=-18723.150 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=77.515 | | 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 1650 steps ----------------------- | E(kin)+E(total)=554.697 E(kin)=57.406 temperature=3.286 | | Etotal =544.425 grad(E)=0.571 E(BOND)=84.159 E(ANGL)=60.016 | | E(DIHE)=97.079 E(IMPR)=12.884 E(VDW )=141.207 E(ELEC)=321.989 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=10.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2219.108 E(kin)=8734.808 temperature=500.063 | | Etotal =-10953.917 grad(E)=34.995 E(BOND)=2633.772 E(ANGL)=2419.956 | | E(DIHE)=1841.457 E(IMPR)=193.420 E(VDW )=369.993 E(ELEC)=-18503.520 | | E(HARM)=0.000 E(CDIH)=21.190 E(NCS )=0.000 E(NOE )=69.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.744 E(kin)=8723.465 temperature=499.414 | | Etotal =-11020.209 grad(E)=34.766 E(BOND)=2669.231 E(ANGL)=2349.992 | | E(DIHE)=1861.820 E(IMPR)=187.350 E(VDW )=370.847 E(ELEC)=-18555.584 | | E(HARM)=0.000 E(CDIH)=18.642 E(NCS )=0.000 E(NOE )=77.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.746 E(kin)=50.841 temperature=2.911 | | Etotal =60.250 grad(E)=0.329 E(BOND)=40.560 E(ANGL)=39.033 | | E(DIHE)=17.170 E(IMPR)=13.518 E(VDW )=31.736 E(ELEC)=48.510 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=6.703 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2201.811 E(kin)=8741.030 temperature=500.419 | | Etotal =-10942.841 grad(E)=34.684 E(BOND)=2666.910 E(ANGL)=2387.114 | | E(DIHE)=1920.275 E(IMPR)=199.501 E(VDW )=503.206 E(ELEC)=-18718.222 | | E(HARM)=0.000 E(CDIH)=20.861 E(NCS )=0.000 E(NOE )=77.514 | | 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 1700 steps ----------------------- | E(kin)+E(total)=546.744 E(kin)=57.305 temperature=3.281 | | Etotal =536.627 grad(E)=0.565 E(BOND)=83.204 E(ANGL)=59.855 | | E(DIHE)=96.226 E(IMPR)=13.076 E(VDW )=141.115 E(ELEC)=318.588 | | E(HARM)=0.000 E(CDIH)=5.138 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 674343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2236.849 E(kin)=8719.410 temperature=499.182 | | Etotal =-10956.260 grad(E)=35.049 E(BOND)=2729.866 E(ANGL)=2331.651 | | E(DIHE)=1876.452 E(IMPR)=189.298 E(VDW )=420.123 E(ELEC)=-18608.702 | | E(HARM)=0.000 E(CDIH)=15.566 E(NCS )=0.000 E(NOE )=89.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2233.227 E(kin)=8735.391 temperature=500.097 | | Etotal =-10968.618 grad(E)=34.839 E(BOND)=2680.301 E(ANGL)=2397.188 | | E(DIHE)=1866.397 E(IMPR)=199.524 E(VDW )=338.987 E(ELEC)=-18545.984 | | E(HARM)=0.000 E(CDIH)=21.497 E(NCS )=0.000 E(NOE )=73.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.849 E(kin)=57.154 temperature=3.272 | | Etotal =61.042 grad(E)=0.356 E(BOND)=50.376 E(ANGL)=44.181 | | E(DIHE)=14.317 E(IMPR)=9.977 E(VDW )=72.227 E(ELEC)=64.486 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=7.906 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2202.709 E(kin)=8740.869 temperature=500.410 | | Etotal =-10943.578 grad(E)=34.689 E(BOND)=2667.293 E(ANGL)=2387.402 | | E(DIHE)=1918.735 E(IMPR)=199.502 E(VDW )=498.514 E(ELEC)=-18713.301 | | E(HARM)=0.000 E(CDIH)=20.879 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=538.917 E(kin)=57.308 temperature=3.281 | | Etotal =529.024 grad(E)=0.561 E(BOND)=82.478 E(ANGL)=59.488 | | E(DIHE)=95.296 E(IMPR)=12.997 E(VDW )=142.275 E(ELEC)=315.501 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=10.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2227.220 E(kin)=8775.428 temperature=502.389 | | Etotal =-11002.649 grad(E)=34.209 E(BOND)=2644.613 E(ANGL)=2324.766 | | E(DIHE)=1847.456 E(IMPR)=191.184 E(VDW )=229.297 E(ELEC)=-18353.892 | | E(HARM)=0.000 E(CDIH)=16.100 E(NCS )=0.000 E(NOE )=97.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.895 E(kin)=8731.635 temperature=499.882 | | Etotal =-10977.529 grad(E)=34.888 E(BOND)=2688.437 E(ANGL)=2374.203 | | E(DIHE)=1849.231 E(IMPR)=199.500 E(VDW )=306.208 E(ELEC)=-18496.914 | | E(HARM)=0.000 E(CDIH)=18.073 E(NCS )=0.000 E(NOE )=83.733 | | 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)=29.948 E(kin)=54.017 temperature=3.092 | | Etotal =62.271 grad(E)=0.364 E(BOND)=48.550 E(ANGL)=45.381 | | E(DIHE)=11.787 E(IMPR)=6.848 E(VDW )=52.136 E(ELEC)=77.902 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=7.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2203.908 E(kin)=8740.613 temperature=500.395 | | Etotal =-10944.521 grad(E)=34.694 E(BOND)=2667.880 E(ANGL)=2387.035 | | E(DIHE)=1916.805 E(IMPR)=199.501 E(VDW )=493.172 E(ELEC)=-18707.290 | | E(HARM)=0.000 E(CDIH)=20.801 E(NCS )=0.000 E(NOE )=77.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=531.450 E(kin)=57.240 temperature=3.277 | | Etotal =521.757 grad(E)=0.557 E(BOND)=81.800 E(ANGL)=59.181 | | E(DIHE)=94.675 E(IMPR)=12.866 E(VDW )=144.063 E(ELEC)=313.383 | | E(HARM)=0.000 E(CDIH)=5.141 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 673491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2042.780 E(kin)=8777.104 temperature=502.485 | | Etotal =-10819.884 grad(E)=34.805 E(BOND)=2709.029 E(ANGL)=2400.499 | | E(DIHE)=1847.218 E(IMPR)=188.453 E(VDW )=363.148 E(ELEC)=-18439.171 | | E(HARM)=0.000 E(CDIH)=27.121 E(NCS )=0.000 E(NOE )=83.819 | | 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)=-2106.761 E(kin)=8712.307 temperature=498.775 | | Etotal =-10819.067 grad(E)=35.025 E(BOND)=2694.064 E(ANGL)=2424.416 | | E(DIHE)=1837.507 E(IMPR)=185.358 E(VDW )=268.589 E(ELEC)=-18329.182 | | E(HARM)=0.000 E(CDIH)=21.778 E(NCS )=0.000 E(NOE )=78.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.742 E(kin)=62.022 temperature=3.551 | | Etotal =70.999 grad(E)=0.349 E(BOND)=50.674 E(ANGL)=39.881 | | E(DIHE)=8.640 E(IMPR)=7.576 E(VDW )=62.162 E(ELEC)=62.707 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=9.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2201.283 E(kin)=8739.848 temperature=500.352 | | Etotal =-10941.130 grad(E)=34.703 E(BOND)=2668.588 E(ANGL)=2388.045 | | E(DIHE)=1914.662 E(IMPR)=199.119 E(VDW )=487.102 E(ELEC)=-18697.071 | | E(HARM)=0.000 E(CDIH)=20.827 E(NCS )=0.000 E(NOE )=77.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=524.528 E(kin)=57.557 temperature=3.295 | | Etotal =515.192 grad(E)=0.555 E(BOND)=81.227 E(ANGL)=59.055 | | E(DIHE)=94.278 E(IMPR)=12.957 E(VDW )=147.051 E(ELEC)=315.310 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=10.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2202.869 E(kin)=8795.135 temperature=503.517 | | Etotal =-10998.004 grad(E)=35.088 E(BOND)=2701.138 E(ANGL)=2326.840 | | E(DIHE)=1842.303 E(IMPR)=166.812 E(VDW )=390.433 E(ELEC)=-18526.709 | | E(HARM)=0.000 E(CDIH)=14.389 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2108.330 E(kin)=8755.628 temperature=501.255 | | Etotal =-10863.957 grad(E)=35.054 E(BOND)=2715.864 E(ANGL)=2384.275 | | E(DIHE)=1837.654 E(IMPR)=181.530 E(VDW )=383.288 E(ELEC)=-18467.317 | | E(HARM)=0.000 E(CDIH)=20.607 E(NCS )=0.000 E(NOE )=80.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.463 E(kin)=45.700 temperature=2.616 | | Etotal =65.639 grad(E)=0.312 E(BOND)=39.395 E(ANGL)=42.658 | | E(DIHE)=8.977 E(IMPR)=6.826 E(VDW )=20.750 E(ELEC)=38.048 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=6.203 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2198.837 E(kin)=8740.263 temperature=500.375 | | Etotal =-10939.100 grad(E)=34.712 E(BOND)=2669.832 E(ANGL)=2387.946 | | E(DIHE)=1912.635 E(IMPR)=198.656 E(VDW )=484.370 E(ELEC)=-18691.025 | | E(HARM)=0.000 E(CDIH)=20.821 E(NCS )=0.000 E(NOE )=77.664 | | 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 1900 steps ----------------------- | E(kin)+E(total)=517.830 E(kin)=57.333 temperature=3.282 | | Etotal =508.630 grad(E)=0.553 E(BOND)=80.760 E(ANGL)=58.685 | | E(DIHE)=93.854 E(IMPR)=13.138 E(VDW )=146.090 E(ELEC)=313.360 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=10.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2205.788 E(kin)=8683.866 temperature=497.147 | | Etotal =-10889.653 grad(E)=34.779 E(BOND)=2737.056 E(ANGL)=2394.294 | | E(DIHE)=1851.416 E(IMPR)=195.151 E(VDW )=379.080 E(ELEC)=-18533.420 | | E(HARM)=0.000 E(CDIH)=21.948 E(NCS )=0.000 E(NOE )=64.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2214.809 E(kin)=8730.848 temperature=499.836 | | Etotal =-10945.657 grad(E)=34.862 E(BOND)=2688.641 E(ANGL)=2364.321 | | E(DIHE)=1839.683 E(IMPR)=196.446 E(VDW )=324.289 E(ELEC)=-18453.834 | | E(HARM)=0.000 E(CDIH)=14.910 E(NCS )=0.000 E(NOE )=79.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.327 E(kin)=43.967 temperature=2.517 | | Etotal =45.679 grad(E)=0.187 E(BOND)=48.080 E(ANGL)=39.225 | | E(DIHE)=4.979 E(IMPR)=13.224 E(VDW )=34.052 E(ELEC)=48.246 | | E(HARM)=0.000 E(CDIH)=4.357 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 1950 steps ----------------------------- | E(kin)+E(total)=-2199.246 E(kin)=8740.021 temperature=500.362 | | Etotal =-10939.268 grad(E)=34.716 E(BOND)=2670.314 E(ANGL)=2387.340 | | E(DIHE)=1910.764 E(IMPR)=198.600 E(VDW )=480.265 E(ELEC)=-18684.943 | | E(HARM)=0.000 E(CDIH)=20.670 E(NCS )=0.000 E(NOE )=77.721 | | 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 1950 steps ----------------------- | E(kin)+E(total)=511.164 E(kin)=57.048 temperature=3.266 | | Etotal =502.121 grad(E)=0.547 E(BOND)=80.144 E(ANGL)=58.387 | | E(DIHE)=93.361 E(IMPR)=13.145 E(VDW )=146.510 E(ELEC)=311.676 | | E(HARM)=0.000 E(CDIH)=5.253 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 673589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2236.233 E(kin)=8839.169 temperature=506.038 | | Etotal =-11075.401 grad(E)=34.435 E(BOND)=2702.771 E(ANGL)=2375.398 | | E(DIHE)=1855.581 E(IMPR)=200.011 E(VDW )=402.083 E(ELEC)=-18707.166 | | E(HARM)=0.000 E(CDIH)=24.548 E(NCS )=0.000 E(NOE )=71.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.037 E(kin)=8740.866 temperature=500.410 | | Etotal =-10950.903 grad(E)=34.835 E(BOND)=2684.981 E(ANGL)=2382.045 | | E(DIHE)=1850.982 E(IMPR)=193.350 E(VDW )=416.728 E(ELEC)=-18572.296 | | E(HARM)=0.000 E(CDIH)=22.283 E(NCS )=0.000 E(NOE )=71.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.287 E(kin)=54.398 temperature=3.114 | | Etotal =55.696 grad(E)=0.200 E(BOND)=49.670 E(ANGL)=34.192 | | E(DIHE)=6.275 E(IMPR)=4.055 E(VDW )=26.642 E(ELEC)=56.341 | | E(HARM)=0.000 E(CDIH)=4.546 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 2000 steps ----------------------------- | E(kin)+E(total)=-2199.516 E(kin)=8740.043 temperature=500.363 | | Etotal =-10939.559 grad(E)=34.719 E(BOND)=2670.681 E(ANGL)=2387.208 | | E(DIHE)=1909.270 E(IMPR)=198.468 E(VDW )=478.677 E(ELEC)=-18682.127 | | E(HARM)=0.000 E(CDIH)=20.710 E(NCS )=0.000 E(NOE )=77.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=504.748 E(kin)=56.984 temperature=3.262 | | Etotal =495.886 grad(E)=0.542 E(BOND)=79.558 E(ANGL)=57.911 | | E(DIHE)=92.663 E(IMPR)=13.021 E(VDW )=145.068 E(ELEC)=308.386 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=10.216 | | 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] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.07056 -0.05075 0.00735 ang. mom. [amu A/ps] :-111344.01643-168142.60779 -34074.29115 kin. ener. [Kcal/mol] : 2.66402 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/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 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 673580 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)=-1074.069 E(kin)=8668.118 temperature=496.245 | | Etotal =-9742.186 grad(E)=33.949 E(BOND)=2651.967 E(ANGL)=2442.357 | | E(DIHE)=3092.636 E(IMPR)=280.016 E(VDW )=402.083 E(ELEC)=-18707.166 | | E(HARM)=0.000 E(CDIH)=24.548 E(NCS )=0.000 E(NOE )=71.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1064.912 E(kin)=8755.768 temperature=501.263 | | Etotal =-9820.680 grad(E)=34.304 E(BOND)=2822.229 E(ANGL)=2316.346 | | E(DIHE)=2932.505 E(IMPR)=240.127 E(VDW )=350.864 E(ELEC)=-18571.769 | | E(HARM)=0.000 E(CDIH)=19.213 E(NCS )=0.000 E(NOE )=69.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-981.715 E(kin)=8735.605 temperature=500.109 | | Etotal =-9717.321 grad(E)=35.275 E(BOND)=2731.745 E(ANGL)=2445.216 | | E(DIHE)=2965.197 E(IMPR)=258.425 E(VDW )=362.378 E(ELEC)=-18581.219 | | E(HARM)=0.000 E(CDIH)=23.728 E(NCS )=0.000 E(NOE )=77.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.469 E(kin)=95.561 temperature=5.471 | | Etotal =111.540 grad(E)=0.627 E(BOND)=54.101 E(ANGL)=82.845 | | E(DIHE)=43.671 E(IMPR)=10.653 E(VDW )=18.863 E(ELEC)=35.755 | | E(HARM)=0.000 E(CDIH)=5.312 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 672381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1120.120 E(kin)=8766.174 temperature=501.859 | | Etotal =-9886.294 grad(E)=34.510 E(BOND)=2737.797 E(ANGL)=2321.035 | | E(DIHE)=2925.250 E(IMPR)=227.245 E(VDW )=425.075 E(ELEC)=-18618.289 | | E(HARM)=0.000 E(CDIH)=13.310 E(NCS )=0.000 E(NOE )=82.284 | | 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)=-1094.447 E(kin)=8741.028 temperature=500.419 | | Etotal =-9835.474 grad(E)=35.190 E(BOND)=2723.000 E(ANGL)=2388.464 | | E(DIHE)=2916.180 E(IMPR)=241.224 E(VDW )=389.586 E(ELEC)=-18589.906 | | E(HARM)=0.000 E(CDIH)=15.754 E(NCS )=0.000 E(NOE )=80.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.387 E(kin)=69.760 temperature=3.994 | | Etotal =80.019 grad(E)=0.539 E(BOND)=51.838 E(ANGL)=61.169 | | E(DIHE)=17.092 E(IMPR)=7.577 E(VDW )=28.069 E(ELEC)=51.284 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=11.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1038.081 E(kin)=8738.316 temperature=500.264 | | Etotal =-9776.397 grad(E)=35.232 E(BOND)=2727.372 E(ANGL)=2416.840 | | E(DIHE)=2940.688 E(IMPR)=249.824 E(VDW )=375.982 E(ELEC)=-18585.563 | | E(HARM)=0.000 E(CDIH)=19.741 E(NCS )=0.000 E(NOE )=78.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=74.735 E(kin)=83.705 temperature=4.792 | | Etotal =113.632 grad(E)=0.586 E(BOND)=53.162 E(ANGL)=78.151 | | E(DIHE)=41.235 E(IMPR)=12.626 E(VDW )=27.512 E(ELEC)=44.419 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=10.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1079.708 E(kin)=8702.826 temperature=498.232 | | Etotal =-9782.534 grad(E)=35.245 E(BOND)=2748.062 E(ANGL)=2420.787 | | E(DIHE)=2893.001 E(IMPR)=223.958 E(VDW )=377.802 E(ELEC)=-18554.669 | | E(HARM)=0.000 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=95.469 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1089.295 E(kin)=8729.697 temperature=499.771 | | Etotal =-9818.992 grad(E)=35.195 E(BOND)=2724.779 E(ANGL)=2428.341 | | E(DIHE)=2900.365 E(IMPR)=229.713 E(VDW )=406.941 E(ELEC)=-18609.523 | | E(HARM)=0.000 E(CDIH)=18.339 E(NCS )=0.000 E(NOE )=82.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.488 E(kin)=61.805 temperature=3.538 | | Etotal =67.049 grad(E)=0.471 E(BOND)=45.425 E(ANGL)=55.586 | | E(DIHE)=9.756 E(IMPR)=9.736 E(VDW )=19.868 E(ELEC)=27.821 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1055.152 E(kin)=8735.443 temperature=500.100 | | Etotal =-9790.596 grad(E)=35.220 E(BOND)=2726.508 E(ANGL)=2420.674 | | E(DIHE)=2927.247 E(IMPR)=243.120 E(VDW )=386.302 E(ELEC)=-18593.549 | | E(HARM)=0.000 E(CDIH)=19.274 E(NCS )=0.000 E(NOE )=79.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=66.485 E(kin)=77.207 temperature=4.420 | | Etotal =102.517 grad(E)=0.551 E(BOND)=50.729 E(ANGL)=71.632 | | E(DIHE)=39.072 E(IMPR)=15.092 E(VDW )=29.141 E(ELEC)=41.243 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=9.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1019.446 E(kin)=8683.678 temperature=497.136 | | Etotal =-9703.124 grad(E)=35.563 E(BOND)=2763.094 E(ANGL)=2406.546 | | E(DIHE)=2901.612 E(IMPR)=229.009 E(VDW )=261.512 E(ELEC)=-18351.838 | | E(HARM)=0.000 E(CDIH)=21.035 E(NCS )=0.000 E(NOE )=65.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1055.744 E(kin)=8727.203 temperature=499.628 | | Etotal =-9782.946 grad(E)=35.205 E(BOND)=2726.250 E(ANGL)=2417.470 | | E(DIHE)=2896.025 E(IMPR)=230.161 E(VDW )=290.924 E(ELEC)=-18457.764 | | E(HARM)=0.000 E(CDIH)=19.078 E(NCS )=0.000 E(NOE )=94.909 | | 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)=19.589 E(kin)=54.356 temperature=3.112 | | Etotal =62.461 grad(E)=0.447 E(BOND)=42.255 E(ANGL)=52.534 | | E(DIHE)=13.327 E(IMPR)=7.788 E(VDW )=29.781 E(ELEC)=62.085 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=14.265 | | 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)=-1055.300 E(kin)=8733.383 temperature=499.982 | | Etotal =-9788.683 grad(E)=35.216 E(BOND)=2726.444 E(ANGL)=2419.873 | | E(DIHE)=2919.442 E(IMPR)=239.881 E(VDW )=362.457 E(ELEC)=-18559.603 | | E(HARM)=0.000 E(CDIH)=19.225 E(NCS )=0.000 E(NOE )=83.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=58.406 E(kin)=72.264 temperature=4.137 | | Etotal =94.174 grad(E)=0.527 E(BOND)=48.749 E(ANGL)=67.381 | | E(DIHE)=37.042 E(IMPR)=14.747 E(VDW )=50.639 E(ELEC)=75.475 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=12.945 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00949 0.07963 0.00372 ang. mom. [amu A/ps] : 295725.46015 289606.42623-247614.66740 kin. ener. [Kcal/mol] : 2.25655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1158.206 E(kin)=8440.622 temperature=483.221 | | Etotal =-9598.828 grad(E)=35.071 E(BOND)=2710.844 E(ANGL)=2471.489 | | E(DIHE)=2901.612 E(IMPR)=320.612 E(VDW )=261.512 E(ELEC)=-18351.838 | | E(HARM)=0.000 E(CDIH)=21.035 E(NCS )=0.000 E(NOE )=65.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1859.168 E(kin)=8284.625 temperature=474.290 | | Etotal =-10143.793 grad(E)=34.561 E(BOND)=2635.614 E(ANGL)=2335.742 | | E(DIHE)=2876.903 E(IMPR)=266.112 E(VDW )=427.620 E(ELEC)=-18784.097 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=88.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1622.803 E(kin)=8380.697 temperature=479.790 | | Etotal =-10003.500 grad(E)=34.665 E(BOND)=2655.073 E(ANGL)=2357.375 | | E(DIHE)=2891.829 E(IMPR)=284.020 E(VDW )=365.577 E(ELEC)=-18665.411 | | E(HARM)=0.000 E(CDIH)=18.244 E(NCS )=0.000 E(NOE )=89.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=223.094 E(kin)=61.100 temperature=3.498 | | Etotal =182.386 grad(E)=0.299 E(BOND)=47.119 E(ANGL)=60.560 | | E(DIHE)=10.290 E(IMPR)=15.874 E(VDW )=34.494 E(ELEC)=132.111 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=8.632 | | 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 669561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1919.125 E(kin)=8297.014 temperature=475.000 | | Etotal =-10216.139 grad(E)=33.898 E(BOND)=2533.211 E(ANGL)=2317.414 | | E(DIHE)=2909.020 E(IMPR)=242.381 E(VDW )=228.420 E(ELEC)=-18529.563 | | E(HARM)=0.000 E(CDIH)=19.248 E(NCS )=0.000 E(NOE )=63.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1915.442 E(kin)=8302.220 temperature=475.298 | | Etotal =-10217.662 grad(E)=34.361 E(BOND)=2609.725 E(ANGL)=2294.738 | | E(DIHE)=2901.613 E(IMPR)=256.396 E(VDW )=295.115 E(ELEC)=-18668.455 | | E(HARM)=0.000 E(CDIH)=17.565 E(NCS )=0.000 E(NOE )=75.641 | | 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)=26.476 E(kin)=42.988 temperature=2.461 | | Etotal =44.754 grad(E)=0.228 E(BOND)=40.494 E(ANGL)=48.252 | | E(DIHE)=15.271 E(IMPR)=10.897 E(VDW )=67.257 E(ELEC)=82.878 | | E(HARM)=0.000 E(CDIH)=5.106 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)=-1769.123 E(kin)=8341.458 temperature=477.544 | | Etotal =-10110.581 grad(E)=34.513 E(BOND)=2632.399 E(ANGL)=2326.057 | | E(DIHE)=2896.721 E(IMPR)=270.208 E(VDW )=330.346 E(ELEC)=-18666.933 | | E(HARM)=0.000 E(CDIH)=17.904 E(NCS )=0.000 E(NOE )=82.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=215.975 E(kin)=65.804 temperature=3.767 | | Etotal =170.588 grad(E)=0.306 E(BOND)=49.438 E(ANGL)=63.077 | | E(DIHE)=13.910 E(IMPR)=19.394 E(VDW )=64.015 E(ELEC)=110.287 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=10.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1847.897 E(kin)=8317.099 temperature=476.150 | | Etotal =-10164.997 grad(E)=34.617 E(BOND)=2668.425 E(ANGL)=2251.096 | | E(DIHE)=2899.812 E(IMPR)=250.161 E(VDW )=325.909 E(ELEC)=-18662.906 | | E(HARM)=0.000 E(CDIH)=14.898 E(NCS )=0.000 E(NOE )=87.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.289 E(kin)=8291.375 temperature=474.677 | | Etotal =-10185.664 grad(E)=34.403 E(BOND)=2624.351 E(ANGL)=2284.132 | | E(DIHE)=2896.829 E(IMPR)=256.567 E(VDW )=306.214 E(ELEC)=-18642.832 | | E(HARM)=0.000 E(CDIH)=16.538 E(NCS )=0.000 E(NOE )=72.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.546 E(kin)=53.374 temperature=3.056 | | Etotal =65.281 grad(E)=0.289 E(BOND)=46.826 E(ANGL)=37.805 | | E(DIHE)=8.217 E(IMPR)=10.522 E(VDW )=60.877 E(ELEC)=50.164 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=10.282 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1810.845 E(kin)=8324.764 temperature=476.588 | | Etotal =-10135.609 grad(E)=34.477 E(BOND)=2629.716 E(ANGL)=2312.082 | | E(DIHE)=2896.757 E(IMPR)=265.661 E(VDW )=322.302 E(ELEC)=-18658.899 | | E(HARM)=0.000 E(CDIH)=17.449 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.349 E(kin)=66.286 temperature=3.795 | | Etotal =148.571 grad(E)=0.305 E(BOND)=48.731 E(ANGL)=59.325 | | E(DIHE)=12.308 E(IMPR)=18.139 E(VDW )=64.005 E(ELEC)=95.272 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=11.415 | | 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 672091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1889.957 E(kin)=8298.450 temperature=475.082 | | Etotal =-10188.407 grad(E)=34.432 E(BOND)=2604.355 E(ANGL)=2312.472 | | E(DIHE)=2935.478 E(IMPR)=253.656 E(VDW )=324.868 E(ELEC)=-18714.848 | | E(HARM)=0.000 E(CDIH)=24.038 E(NCS )=0.000 E(NOE )=71.573 | | 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)=-1848.248 E(kin)=8300.693 temperature=475.210 | | Etotal =-10148.941 grad(E)=34.436 E(BOND)=2626.079 E(ANGL)=2301.914 | | E(DIHE)=2918.672 E(IMPR)=252.589 E(VDW )=277.629 E(ELEC)=-18617.427 | | E(HARM)=0.000 E(CDIH)=17.803 E(NCS )=0.000 E(NOE )=73.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.751 E(kin)=55.964 temperature=3.204 | | Etotal =62.469 grad(E)=0.168 E(BOND)=38.845 E(ANGL)=32.238 | | E(DIHE)=16.693 E(IMPR)=6.582 E(VDW )=34.808 E(ELEC)=79.351 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1820.196 E(kin)=8318.746 temperature=476.244 | | Etotal =-10138.942 grad(E)=34.467 E(BOND)=2628.807 E(ANGL)=2309.540 | | E(DIHE)=2902.236 E(IMPR)=262.393 E(VDW )=311.134 E(ELEC)=-18648.531 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=77.943 | | 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 200 steps ----------------------- | E(kin)+E(total)=164.087 E(kin)=64.707 temperature=3.704 | | Etotal =132.529 grad(E)=0.278 E(BOND)=46.484 E(ANGL)=54.026 | | E(DIHE)=16.533 E(IMPR)=17.018 E(VDW )=61.234 E(ELEC)=93.296 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=10.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.03324 -0.00452 0.00810 ang. mom. [amu A/ps] : 307049.17186-485579.86496 361733.02013 kin. ener. [Kcal/mol] : 0.41700 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2170.629 E(kin)=7901.186 temperature=452.339 | | Etotal =-10071.815 grad(E)=34.061 E(BOND)=2558.185 E(ANGL)=2373.772 | | E(DIHE)=2935.478 E(IMPR)=355.119 E(VDW )=324.868 E(ELEC)=-18714.848 | | E(HARM)=0.000 E(CDIH)=24.038 E(NCS )=0.000 E(NOE )=71.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2817.364 E(kin)=7824.564 temperature=447.952 | | Etotal =-10641.927 grad(E)=33.482 E(BOND)=2539.860 E(ANGL)=2156.252 | | E(DIHE)=2881.398 E(IMPR)=266.422 E(VDW )=399.971 E(ELEC)=-19006.173 | | E(HARM)=0.000 E(CDIH)=24.288 E(NCS )=0.000 E(NOE )=96.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2551.824 E(kin)=7938.670 temperature=454.485 | | Etotal =-10490.494 grad(E)=33.517 E(BOND)=2528.498 E(ANGL)=2207.632 | | E(DIHE)=2903.617 E(IMPR)=306.677 E(VDW )=275.563 E(ELEC)=-18815.104 | | E(HARM)=0.000 E(CDIH)=20.606 E(NCS )=0.000 E(NOE )=82.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.516 E(kin)=61.686 temperature=3.531 | | Etotal =177.218 grad(E)=0.366 E(BOND)=49.334 E(ANGL)=59.207 | | E(DIHE)=15.813 E(IMPR)=23.010 E(VDW )=51.070 E(ELEC)=97.362 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=6.429 | | 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 674188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2933.667 E(kin)=7860.312 temperature=449.999 | | Etotal =-10793.980 grad(E)=33.068 E(BOND)=2501.781 E(ANGL)=2139.131 | | E(DIHE)=2892.253 E(IMPR)=277.697 E(VDW )=350.101 E(ELEC)=-19044.603 | | E(HARM)=0.000 E(CDIH)=24.785 E(NCS )=0.000 E(NOE )=64.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2865.699 E(kin)=7874.571 temperature=450.815 | | Etotal =-10740.271 grad(E)=33.104 E(BOND)=2494.991 E(ANGL)=2149.036 | | E(DIHE)=2893.496 E(IMPR)=280.501 E(VDW )=374.782 E(ELEC)=-19029.558 | | E(HARM)=0.000 E(CDIH)=18.247 E(NCS )=0.000 E(NOE )=78.236 | | 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)=40.136 E(kin)=60.804 temperature=3.481 | | Etotal =72.822 grad(E)=0.372 E(BOND)=43.182 E(ANGL)=41.575 | | E(DIHE)=4.278 E(IMPR)=7.797 E(VDW )=14.001 E(ELEC)=47.002 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=10.601 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2708.761 E(kin)=7906.621 temperature=452.650 | | Etotal =-10615.382 grad(E)=33.311 E(BOND)=2511.744 E(ANGL)=2178.334 | | E(DIHE)=2898.556 E(IMPR)=293.589 E(VDW )=325.172 E(ELEC)=-18922.331 | | E(HARM)=0.000 E(CDIH)=19.426 E(NCS )=0.000 E(NOE )=80.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=211.064 E(kin)=69.125 temperature=3.957 | | Etotal =184.260 grad(E)=0.423 E(BOND)=49.294 E(ANGL)=58.952 | | E(DIHE)=12.641 E(IMPR)=21.597 E(VDW )=62.155 E(ELEC)=131.689 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=8.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2986.916 E(kin)=7828.296 temperature=448.166 | | Etotal =-10815.213 grad(E)=33.051 E(BOND)=2461.357 E(ANGL)=2161.695 | | E(DIHE)=2879.164 E(IMPR)=289.538 E(VDW )=431.929 E(ELEC)=-19142.701 | | E(HARM)=0.000 E(CDIH)=13.937 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2967.991 E(kin)=7866.589 temperature=450.358 | | Etotal =-10834.580 grad(E)=33.011 E(BOND)=2493.817 E(ANGL)=2144.270 | | E(DIHE)=2882.255 E(IMPR)=291.431 E(VDW )=432.902 E(ELEC)=-19171.859 | | E(HARM)=0.000 E(CDIH)=14.405 E(NCS )=0.000 E(NOE )=78.200 | | 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)=15.087 E(kin)=50.040 temperature=2.865 | | Etotal =48.359 grad(E)=0.256 E(BOND)=46.585 E(ANGL)=40.790 | | E(DIHE)=11.566 E(IMPR)=9.643 E(VDW )=48.568 E(ELEC)=69.499 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=5.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2795.171 E(kin)=7893.277 temperature=451.886 | | Etotal =-10688.448 grad(E)=33.211 E(BOND)=2505.769 E(ANGL)=2166.979 | | E(DIHE)=2893.123 E(IMPR)=292.870 E(VDW )=361.082 E(ELEC)=-19005.507 | | E(HARM)=0.000 E(CDIH)=17.752 E(NCS )=0.000 E(NOE )=79.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.443 E(kin)=66.154 temperature=3.787 | | Etotal =184.638 grad(E)=0.402 E(BOND)=49.140 E(ANGL)=55.941 | | E(DIHE)=14.497 E(IMPR)=18.520 E(VDW )=77.076 E(ELEC)=164.341 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=7.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 675922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2977.735 E(kin)=7912.189 temperature=452.969 | | Etotal =-10889.924 grad(E)=32.676 E(BOND)=2376.576 E(ANGL)=2178.007 | | E(DIHE)=2888.742 E(IMPR)=309.264 E(VDW )=419.788 E(ELEC)=-19140.350 | | E(HARM)=0.000 E(CDIH)=14.009 E(NCS )=0.000 E(NOE )=64.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3010.431 E(kin)=7859.570 temperature=449.956 | | Etotal =-10870.002 grad(E)=33.016 E(BOND)=2482.665 E(ANGL)=2144.888 | | E(DIHE)=2877.249 E(IMPR)=301.466 E(VDW )=448.314 E(ELEC)=-19216.025 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=76.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.551 E(kin)=52.462 temperature=3.003 | | Etotal =59.538 grad(E)=0.267 E(BOND)=50.268 E(ANGL)=31.388 | | E(DIHE)=8.661 E(IMPR)=14.159 E(VDW )=12.603 E(ELEC)=37.800 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=8.349 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2848.986 E(kin)=7884.850 temperature=451.404 | | Etotal =-10733.836 grad(E)=33.162 E(BOND)=2499.993 E(ANGL)=2161.456 | | E(DIHE)=2889.154 E(IMPR)=295.019 E(VDW )=382.890 E(ELEC)=-19058.137 | | E(HARM)=0.000 E(CDIH)=17.030 E(NCS )=0.000 E(NOE )=78.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.117 E(kin)=64.679 temperature=3.703 | | Etotal =180.652 grad(E)=0.382 E(BOND)=50.427 E(ANGL)=51.815 | | E(DIHE)=14.954 E(IMPR)=17.922 E(VDW )=76.955 E(ELEC)=170.067 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=8.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.04297 0.06098 0.04335 ang. mom. [amu A/ps] : 39245.66735-174000.25928-200889.54943 kin. ener. [Kcal/mol] : 2.60684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3255.203 E(kin)=7494.859 temperature=429.077 | | Etotal =-10750.061 grad(E)=32.341 E(BOND)=2330.257 E(ANGL)=2240.483 | | E(DIHE)=2888.742 E(IMPR)=432.969 E(VDW )=419.788 E(ELEC)=-19140.350 | | E(HARM)=0.000 E(CDIH)=14.009 E(NCS )=0.000 E(NOE )=64.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3771.755 E(kin)=7397.137 temperature=423.482 | | Etotal =-11168.891 grad(E)=32.353 E(BOND)=2414.764 E(ANGL)=2041.434 | | E(DIHE)=2856.122 E(IMPR)=340.075 E(VDW )=460.439 E(ELEC)=-19370.424 | | E(HARM)=0.000 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=74.771 | | 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)=-3570.893 E(kin)=7486.313 temperature=428.588 | | Etotal =-11057.206 grad(E)=32.438 E(BOND)=2424.858 E(ANGL)=2090.656 | | E(DIHE)=2877.610 E(IMPR)=353.592 E(VDW )=373.881 E(ELEC)=-19262.954 | | E(HARM)=0.000 E(CDIH)=14.996 E(NCS )=0.000 E(NOE )=70.155 | | 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 50 steps ----------------------- | E(kin)+E(total)=164.765 E(kin)=59.170 temperature=3.387 | | Etotal =146.963 grad(E)=0.323 E(BOND)=44.413 E(ANGL)=58.709 | | E(DIHE)=11.047 E(IMPR)=19.090 E(VDW )=66.943 E(ELEC)=101.586 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3943.929 E(kin)=7506.926 temperature=429.768 | | Etotal =-11450.854 grad(E)=31.803 E(BOND)=2308.478 E(ANGL)=2053.761 | | E(DIHE)=2874.537 E(IMPR)=312.315 E(VDW )=486.099 E(ELEC)=-19591.557 | | E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=88.931 | | 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)=-3815.819 E(kin)=7446.782 temperature=426.324 | | Etotal =-11262.601 grad(E)=32.140 E(BOND)=2403.332 E(ANGL)=2052.481 | | E(DIHE)=2882.619 E(IMPR)=310.657 E(VDW )=408.669 E(ELEC)=-19412.458 | | E(HARM)=0.000 E(CDIH)=18.020 E(NCS )=0.000 E(NOE )=74.080 | | 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)=69.922 E(kin)=39.692 temperature=2.272 | | Etotal =90.654 grad(E)=0.256 E(BOND)=31.977 E(ANGL)=28.887 | | E(DIHE)=12.973 E(IMPR)=16.612 E(VDW )=47.701 E(ELEC)=88.757 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=6.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3693.356 E(kin)=7466.548 temperature=427.456 | | Etotal =-11159.903 grad(E)=32.289 E(BOND)=2414.095 E(ANGL)=2071.568 | | E(DIHE)=2880.114 E(IMPR)=332.124 E(VDW )=391.275 E(ELEC)=-19337.706 | | E(HARM)=0.000 E(CDIH)=16.508 E(NCS )=0.000 E(NOE )=72.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.112 E(kin)=54.120 temperature=3.098 | | Etotal =159.546 grad(E)=0.327 E(BOND)=40.167 E(ANGL)=50.049 | | E(DIHE)=12.306 E(IMPR)=27.947 E(VDW )=60.671 E(ELEC)=121.189 | | E(HARM)=0.000 E(CDIH)=4.116 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 679529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4003.724 E(kin)=7391.568 temperature=423.163 | | Etotal =-11395.293 grad(E)=32.449 E(BOND)=2409.298 E(ANGL)=2079.968 | | E(DIHE)=2880.815 E(IMPR)=301.334 E(VDW )=521.689 E(ELEC)=-19678.343 | | E(HARM)=0.000 E(CDIH)=18.883 E(NCS )=0.000 E(NOE )=71.063 | | 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)=-3950.528 E(kin)=7430.666 temperature=425.402 | | Etotal =-11381.194 grad(E)=32.000 E(BOND)=2394.287 E(ANGL)=2044.998 | | E(DIHE)=2888.344 E(IMPR)=311.417 E(VDW )=496.670 E(ELEC)=-19612.186 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=78.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.124 E(kin)=54.239 temperature=3.105 | | Etotal =62.796 grad(E)=0.362 E(BOND)=41.703 E(ANGL)=26.732 | | E(DIHE)=11.049 E(IMPR)=9.224 E(VDW )=18.176 E(ELEC)=39.635 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=5.250 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3779.080 E(kin)=7454.587 temperature=426.771 | | Etotal =-11233.667 grad(E)=32.193 E(BOND)=2407.492 E(ANGL)=2062.712 | | E(DIHE)=2882.858 E(IMPR)=325.222 E(VDW )=426.407 E(ELEC)=-19429.199 | | E(HARM)=0.000 E(CDIH)=16.603 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.684 E(kin)=56.739 temperature=3.248 | | Etotal =170.782 grad(E)=0.365 E(BOND)=41.743 E(ANGL)=45.443 | | E(DIHE)=12.518 E(IMPR)=25.384 E(VDW )=70.940 E(ELEC)=164.490 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=6.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4011.636 E(kin)=7473.059 temperature=427.829 | | Etotal =-11484.695 grad(E)=32.018 E(BOND)=2399.582 E(ANGL)=2041.508 | | E(DIHE)=2870.245 E(IMPR)=323.336 E(VDW )=506.052 E(ELEC)=-19709.361 | | E(HARM)=0.000 E(CDIH)=14.506 E(NCS )=0.000 E(NOE )=69.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3990.041 E(kin)=7425.053 temperature=425.080 | | Etotal =-11415.094 grad(E)=31.981 E(BOND)=2387.242 E(ANGL)=2047.446 | | E(DIHE)=2876.969 E(IMPR)=316.012 E(VDW )=570.768 E(ELEC)=-19705.789 | | E(HARM)=0.000 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=75.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.249 E(kin)=37.071 temperature=2.122 | | Etotal =40.198 grad(E)=0.219 E(BOND)=44.311 E(ANGL)=25.117 | | E(DIHE)=5.250 E(IMPR)=13.729 E(VDW )=28.987 E(ELEC)=29.725 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=7.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3831.820 E(kin)=7447.204 temperature=426.348 | | Etotal =-11279.024 grad(E)=32.140 E(BOND)=2402.430 E(ANGL)=2058.895 | | E(DIHE)=2881.386 E(IMPR)=322.919 E(VDW )=462.497 E(ELEC)=-19498.347 | | E(HARM)=0.000 E(CDIH)=16.590 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.404 E(kin)=54.052 temperature=3.094 | | Etotal =168.673 grad(E)=0.347 E(BOND)=43.297 E(ANGL)=41.835 | | E(DIHE)=11.442 E(IMPR)=23.373 E(VDW )=88.837 E(ELEC)=186.702 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=6.658 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.01681 -0.05044 0.00351 ang. mom. [amu A/ps] : -16643.36894 -24142.49676 -99140.39756 kin. ener. [Kcal/mol] : 0.99413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4444.220 E(kin)=6896.785 temperature=394.837 | | Etotal =-11341.006 grad(E)=31.776 E(BOND)=2357.099 E(ANGL)=2098.346 | | E(DIHE)=2870.245 E(IMPR)=452.671 E(VDW )=506.052 E(ELEC)=-19709.361 | | E(HARM)=0.000 E(CDIH)=14.506 E(NCS )=0.000 E(NOE )=69.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4729.585 E(kin)=7173.444 temperature=410.676 | | Etotal =-11903.029 grad(E)=30.908 E(BOND)=2195.340 E(ANGL)=1957.430 | | E(DIHE)=2866.235 E(IMPR)=326.341 E(VDW )=405.210 E(ELEC)=-19738.600 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=70.928 | | 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)=-4579.599 E(kin)=7027.792 temperature=402.337 | | Etotal =-11607.391 grad(E)=31.482 E(BOND)=2307.225 E(ANGL)=2001.558 | | E(DIHE)=2873.881 E(IMPR)=363.317 E(VDW )=454.117 E(ELEC)=-19693.730 | | E(HARM)=0.000 E(CDIH)=16.706 E(NCS )=0.000 E(NOE )=69.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.205 E(kin)=62.771 temperature=3.594 | | Etotal =107.212 grad(E)=0.269 E(BOND)=44.592 E(ANGL)=48.743 | | E(DIHE)=6.758 E(IMPR)=33.722 E(VDW )=27.254 E(ELEC)=17.187 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=6.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4882.319 E(kin)=6992.616 temperature=400.324 | | Etotal =-11874.935 grad(E)=31.290 E(BOND)=2288.611 E(ANGL)=1941.841 | | E(DIHE)=2888.106 E(IMPR)=337.251 E(VDW )=513.159 E(ELEC)=-19941.650 | | E(HARM)=0.000 E(CDIH)=19.650 E(NCS )=0.000 E(NOE )=78.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4839.621 E(kin)=7002.192 temperature=400.872 | | Etotal =-11841.813 grad(E)=31.248 E(BOND)=2288.461 E(ANGL)=1932.995 | | E(DIHE)=2878.236 E(IMPR)=328.815 E(VDW )=488.833 E(ELEC)=-19861.330 | | E(HARM)=0.000 E(CDIH)=17.359 E(NCS )=0.000 E(NOE )=84.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.888 E(kin)=46.543 temperature=2.665 | | Etotal =46.762 grad(E)=0.163 E(BOND)=39.769 E(ANGL)=22.326 | | E(DIHE)=9.534 E(IMPR)=9.253 E(VDW )=55.958 E(ELEC)=66.797 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=9.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4709.610 E(kin)=7014.992 temperature=401.605 | | Etotal =-11724.602 grad(E)=31.365 E(BOND)=2297.843 E(ANGL)=1967.276 | | E(DIHE)=2876.059 E(IMPR)=346.066 E(VDW )=471.475 E(ELEC)=-19777.530 | | E(HARM)=0.000 E(CDIH)=17.033 E(NCS )=0.000 E(NOE )=77.176 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.056 E(kin)=56.719 temperature=3.247 | | Etotal =143.454 grad(E)=0.252 E(BOND)=43.279 E(ANGL)=51.112 | | E(DIHE)=8.546 E(IMPR)=30.150 E(VDW )=47.311 E(ELEC)=96.959 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=10.998 | | 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 684349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5025.792 E(kin)=6929.677 temperature=396.720 | | Etotal =-11955.470 grad(E)=31.298 E(BOND)=2306.161 E(ANGL)=1943.340 | | E(DIHE)=2880.974 E(IMPR)=345.708 E(VDW )=562.127 E(ELEC)=-20096.101 | | E(HARM)=0.000 E(CDIH)=18.090 E(NCS )=0.000 E(NOE )=84.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4929.007 E(kin)=7003.715 temperature=400.959 | | Etotal =-11932.722 grad(E)=31.101 E(BOND)=2282.205 E(ANGL)=1928.980 | | E(DIHE)=2890.452 E(IMPR)=324.036 E(VDW )=574.900 E(ELEC)=-20026.053 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=76.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.130 E(kin)=48.498 temperature=2.776 | | Etotal =80.987 grad(E)=0.212 E(BOND)=37.114 E(ANGL)=34.036 | | E(DIHE)=6.991 E(IMPR)=11.942 E(VDW )=26.888 E(ELEC)=56.869 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4782.742 E(kin)=7011.233 temperature=401.389 | | Etotal =-11793.975 grad(E)=31.277 E(BOND)=2292.630 E(ANGL)=1954.511 | | E(DIHE)=2880.856 E(IMPR)=338.723 E(VDW )=505.950 E(ELEC)=-19860.371 | | E(HARM)=0.000 E(CDIH)=16.842 E(NCS )=0.000 E(NOE )=76.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.279 E(kin)=54.378 temperature=3.113 | | Etotal =159.784 grad(E)=0.270 E(BOND)=41.978 E(ANGL)=49.535 | | E(DIHE)=10.536 E(IMPR)=27.593 E(VDW )=64.111 E(ELEC)=145.157 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=9.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5147.029 E(kin)=6947.218 temperature=397.725 | | Etotal =-12094.247 grad(E)=30.878 E(BOND)=2231.798 E(ANGL)=1959.195 | | E(DIHE)=2877.414 E(IMPR)=357.321 E(VDW )=470.782 E(ELEC)=-20070.506 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=69.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5067.460 E(kin)=7001.594 temperature=400.838 | | Etotal =-12069.053 grad(E)=30.973 E(BOND)=2275.917 E(ANGL)=1938.158 | | E(DIHE)=2876.299 E(IMPR)=343.124 E(VDW )=561.585 E(ELEC)=-20163.001 | | E(HARM)=0.000 E(CDIH)=15.318 E(NCS )=0.000 E(NOE )=83.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.264 E(kin)=38.664 temperature=2.214 | | Etotal =57.809 grad(E)=0.230 E(BOND)=38.408 E(ANGL)=26.572 | | E(DIHE)=7.975 E(IMPR)=9.268 E(VDW )=55.991 E(ELEC)=52.598 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=8.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4853.922 E(kin)=7008.823 temperature=401.251 | | Etotal =-11862.745 grad(E)=31.201 E(BOND)=2288.452 E(ANGL)=1950.423 | | E(DIHE)=2879.717 E(IMPR)=339.823 E(VDW )=519.859 E(ELEC)=-19936.029 | | E(HARM)=0.000 E(CDIH)=16.461 E(NCS )=0.000 E(NOE )=78.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.384 E(kin)=51.077 temperature=2.924 | | Etotal =184.855 grad(E)=0.292 E(BOND)=41.747 E(ANGL)=45.463 | | E(DIHE)=10.152 E(IMPR)=24.416 E(VDW )=66.684 E(ELEC)=183.485 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=9.552 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.03345 -0.02889 0.02007 ang. mom. [amu A/ps] : -88089.73651-182149.23100 19382.30946 kin. ener. [Kcal/mol] : 0.82500 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5373.569 E(kin)=6563.544 temperature=375.759 | | Etotal =-11937.113 grad(E)=30.727 E(BOND)=2192.096 E(ANGL)=2013.102 | | E(DIHE)=2877.414 E(IMPR)=500.249 E(VDW )=470.782 E(ELEC)=-20070.506 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=69.417 | | 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 686691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5838.779 E(kin)=6574.483 temperature=376.386 | | Etotal =-12413.262 grad(E)=30.198 E(BOND)=2188.605 E(ANGL)=1849.511 | | E(DIHE)=2865.417 E(IMPR)=335.412 E(VDW )=558.388 E(ELEC)=-20304.861 | | E(HARM)=0.000 E(CDIH)=18.506 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5604.345 E(kin)=6608.481 temperature=378.332 | | Etotal =-12212.826 grad(E)=30.348 E(BOND)=2203.311 E(ANGL)=1897.507 | | E(DIHE)=2867.068 E(IMPR)=375.622 E(VDW )=541.333 E(ELEC)=-20191.361 | | E(HARM)=0.000 E(CDIH)=16.307 E(NCS )=0.000 E(NOE )=77.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.893 E(kin)=38.473 temperature=2.203 | | Etotal =145.184 grad(E)=0.256 E(BOND)=42.814 E(ANGL)=44.333 | | E(DIHE)=9.773 E(IMPR)=37.330 E(VDW )=30.226 E(ELEC)=78.994 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5953.259 E(kin)=6576.880 temperature=376.523 | | Etotal =-12530.139 grad(E)=29.951 E(BOND)=2135.405 E(ANGL)=1836.420 | | E(DIHE)=2877.422 E(IMPR)=358.364 E(VDW )=556.622 E(ELEC)=-20391.741 | | E(HARM)=0.000 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=86.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5974.159 E(kin)=6563.455 temperature=375.754 | | Etotal =-12537.615 grad(E)=29.910 E(BOND)=2155.494 E(ANGL)=1815.936 | | E(DIHE)=2869.049 E(IMPR)=331.838 E(VDW )=527.896 E(ELEC)=-20332.926 | | E(HARM)=0.000 E(CDIH)=16.080 E(NCS )=0.000 E(NOE )=79.018 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.446 E(kin)=42.778 temperature=2.449 | | Etotal =45.039 grad(E)=0.161 E(BOND)=34.726 E(ANGL)=25.514 | | E(DIHE)=5.364 E(IMPR)=14.620 E(VDW )=21.982 E(ELEC)=29.025 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=6.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5789.252 E(kin)=6585.968 temperature=377.043 | | Etotal =-12375.220 grad(E)=30.129 E(BOND)=2179.402 E(ANGL)=1856.721 | | E(DIHE)=2868.058 E(IMPR)=353.730 E(VDW )=534.615 E(ELEC)=-20262.143 | | E(HARM)=0.000 E(CDIH)=16.194 E(NCS )=0.000 E(NOE )=78.203 | | 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 100 steps ----------------------- | E(kin)+E(total)=213.045 E(kin)=46.496 temperature=2.662 | | Etotal =194.744 grad(E)=0.306 E(BOND)=45.729 E(ANGL)=54.513 | | E(DIHE)=7.945 E(IMPR)=35.817 E(VDW )=27.268 E(ELEC)=92.473 | | E(HARM)=0.000 E(CDIH)=4.036 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 688809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6077.527 E(kin)=6574.769 temperature=376.402 | | Etotal =-12652.296 grad(E)=29.907 E(BOND)=2184.424 E(ANGL)=1793.899 | | E(DIHE)=2862.447 E(IMPR)=335.579 E(VDW )=763.585 E(ELEC)=-20682.218 | | E(HARM)=0.000 E(CDIH)=10.673 E(NCS )=0.000 E(NOE )=79.316 | | 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)=-6033.940 E(kin)=6566.256 temperature=375.915 | | Etotal =-12600.196 grad(E)=29.836 E(BOND)=2156.704 E(ANGL)=1816.164 | | E(DIHE)=2866.044 E(IMPR)=333.274 E(VDW )=650.288 E(ELEC)=-20516.473 | | E(HARM)=0.000 E(CDIH)=15.786 E(NCS )=0.000 E(NOE )=78.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.931 E(kin)=40.818 temperature=2.337 | | Etotal =50.494 grad(E)=0.119 E(BOND)=37.263 E(ANGL)=33.700 | | E(DIHE)=5.665 E(IMPR)=14.474 E(VDW )=72.478 E(ELEC)=106.073 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=10.690 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5870.815 E(kin)=6579.397 temperature=376.667 | | Etotal =-12450.212 grad(E)=30.031 E(BOND)=2171.836 E(ANGL)=1843.202 | | E(DIHE)=2867.387 E(IMPR)=346.911 E(VDW )=573.173 E(ELEC)=-20346.920 | | E(HARM)=0.000 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=78.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.119 E(kin)=45.640 temperature=2.613 | | Etotal =193.342 grad(E)=0.294 E(BOND)=44.401 E(ANGL)=52.203 | | E(DIHE)=7.327 E(IMPR)=31.907 E(VDW )=72.251 E(ELEC)=154.355 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6177.181 E(kin)=6586.393 temperature=377.068 | | Etotal =-12763.574 grad(E)=29.895 E(BOND)=2174.278 E(ANGL)=1830.985 | | E(DIHE)=2869.030 E(IMPR)=354.155 E(VDW )=707.356 E(ELEC)=-20783.559 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=65.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6139.836 E(kin)=6562.975 temperature=375.727 | | Etotal =-12702.812 grad(E)=29.751 E(BOND)=2151.908 E(ANGL)=1820.776 | | E(DIHE)=2857.315 E(IMPR)=346.855 E(VDW )=669.775 E(ELEC)=-20640.133 | | E(HARM)=0.000 E(CDIH)=17.995 E(NCS )=0.000 E(NOE )=72.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.761 E(kin)=38.529 temperature=2.206 | | Etotal =40.477 grad(E)=0.204 E(BOND)=40.576 E(ANGL)=27.995 | | E(DIHE)=6.371 E(IMPR)=14.915 E(VDW )=30.484 E(ELEC)=47.481 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=6.165 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5938.070 E(kin)=6575.292 temperature=376.432 | | Etotal =-12513.362 grad(E)=29.961 E(BOND)=2166.854 E(ANGL)=1837.596 | | E(DIHE)=2864.869 E(IMPR)=346.897 E(VDW )=597.323 E(ELEC)=-20420.223 | | E(HARM)=0.000 E(CDIH)=16.542 E(NCS )=0.000 E(NOE )=76.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.335 E(kin)=44.541 temperature=2.550 | | Etotal =201.020 grad(E)=0.300 E(BOND)=44.324 E(ANGL)=48.313 | | E(DIHE)=8.332 E(IMPR)=28.621 E(VDW )=76.793 E(ELEC)=185.884 | | E(HARM)=0.000 E(CDIH)=4.260 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.03382 0.02806 0.06321 ang. mom. [amu A/ps] : 242175.75228 -25295.26010 200980.52352 kin. ener. [Kcal/mol] : 2.07529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6542.907 E(kin)=6063.603 temperature=347.138 | | Etotal =-12606.510 grad(E)=29.827 E(BOND)=2136.225 E(ANGL)=1884.440 | | E(DIHE)=2869.030 E(IMPR)=495.817 E(VDW )=707.356 E(ELEC)=-20783.559 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=65.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6947.803 E(kin)=6217.076 temperature=355.924 | | Etotal =-13164.879 grad(E)=28.988 E(BOND)=2090.940 E(ANGL)=1713.112 | | E(DIHE)=2868.121 E(IMPR)=316.766 E(VDW )=753.634 E(ELEC)=-20999.932 | | E(HARM)=0.000 E(CDIH)=13.179 E(NCS )=0.000 E(NOE )=79.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6743.500 E(kin)=6166.703 temperature=353.040 | | Etotal =-12910.203 grad(E)=29.449 E(BOND)=2138.427 E(ANGL)=1774.917 | | E(DIHE)=2870.691 E(IMPR)=369.767 E(VDW )=727.859 E(ELEC)=-20885.990 | | E(HARM)=0.000 E(CDIH)=17.543 E(NCS )=0.000 E(NOE )=76.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.442 E(kin)=47.528 temperature=2.721 | | Etotal =130.762 grad(E)=0.301 E(BOND)=47.698 E(ANGL)=47.709 | | E(DIHE)=6.838 E(IMPR)=38.655 E(VDW )=19.403 E(ELEC)=73.099 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=8.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7056.286 E(kin)=6045.747 temperature=346.116 | | Etotal =-13102.033 grad(E)=29.181 E(BOND)=2134.522 E(ANGL)=1676.083 | | E(DIHE)=2892.403 E(IMPR)=346.751 E(VDW )=729.718 E(ELEC)=-20980.000 | | E(HARM)=0.000 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=83.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7046.716 E(kin)=6122.532 temperature=350.512 | | Etotal =-13169.248 grad(E)=29.118 E(BOND)=2102.392 E(ANGL)=1712.104 | | E(DIHE)=2885.322 E(IMPR)=328.689 E(VDW )=744.955 E(ELEC)=-21031.914 | | E(HARM)=0.000 E(CDIH)=15.417 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.702 E(kin)=37.271 temperature=2.134 | | Etotal =47.493 grad(E)=0.165 E(BOND)=46.523 E(ANGL)=28.629 | | E(DIHE)=11.261 E(IMPR)=19.329 E(VDW )=28.519 E(ELEC)=33.601 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=8.311 | | 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)=-6895.108 E(kin)=6144.617 temperature=351.776 | | Etotal =-13039.725 grad(E)=29.283 E(BOND)=2120.410 E(ANGL)=1743.511 | | E(DIHE)=2878.007 E(IMPR)=349.228 E(VDW )=736.407 E(ELEC)=-20958.952 | | E(HARM)=0.000 E(CDIH)=16.480 E(NCS )=0.000 E(NOE )=75.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.302 E(kin)=48.081 temperature=2.753 | | Etotal =162.645 grad(E)=0.294 E(BOND)=50.442 E(ANGL)=50.341 | | E(DIHE)=11.845 E(IMPR)=36.821 E(VDW )=25.845 E(ELEC)=92.518 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=8.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7128.837 E(kin)=6118.483 temperature=350.280 | | Etotal =-13247.320 grad(E)=29.053 E(BOND)=2131.447 E(ANGL)=1674.866 | | E(DIHE)=2893.440 E(IMPR)=317.570 E(VDW )=696.781 E(ELEC)=-21049.573 | | E(HARM)=0.000 E(CDIH)=15.825 E(NCS )=0.000 E(NOE )=72.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7081.937 E(kin)=6125.557 temperature=350.685 | | Etotal =-13207.494 grad(E)=29.050 E(BOND)=2096.526 E(ANGL)=1724.967 | | E(DIHE)=2885.115 E(IMPR)=323.402 E(VDW )=686.038 E(ELEC)=-21016.772 | | E(HARM)=0.000 E(CDIH)=12.918 E(NCS )=0.000 E(NOE )=80.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.674 E(kin)=42.709 temperature=2.445 | | Etotal =56.446 grad(E)=0.190 E(BOND)=42.626 E(ANGL)=28.450 | | E(DIHE)=8.007 E(IMPR)=12.963 E(VDW )=18.345 E(ELEC)=44.132 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=11.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6957.384 E(kin)=6138.264 temperature=351.412 | | Etotal =-13095.648 grad(E)=29.206 E(BOND)=2112.448 E(ANGL)=1737.329 | | E(DIHE)=2880.376 E(IMPR)=340.619 E(VDW )=719.617 E(ELEC)=-20978.226 | | E(HARM)=0.000 E(CDIH)=15.292 E(NCS )=0.000 E(NOE )=76.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.993 E(kin)=47.222 temperature=2.703 | | Etotal =157.963 grad(E)=0.286 E(BOND)=49.282 E(ANGL)=45.119 | | E(DIHE)=11.231 E(IMPR)=33.288 E(VDW )=33.486 E(ELEC)=84.253 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=9.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7276.616 E(kin)=6135.913 temperature=351.278 | | Etotal =-13412.529 grad(E)=28.859 E(BOND)=2084.112 E(ANGL)=1683.202 | | E(DIHE)=2875.813 E(IMPR)=316.714 E(VDW )=857.106 E(ELEC)=-21315.934 | | E(HARM)=0.000 E(CDIH)=11.489 E(NCS )=0.000 E(NOE )=74.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7158.544 E(kin)=6131.202 temperature=351.008 | | Etotal =-13289.745 grad(E)=28.973 E(BOND)=2093.403 E(ANGL)=1706.623 | | E(DIHE)=2881.966 E(IMPR)=325.636 E(VDW )=815.350 E(ELEC)=-21202.001 | | E(HARM)=0.000 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=76.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.362 E(kin)=49.561 temperature=2.837 | | Etotal =76.418 grad(E)=0.259 E(BOND)=51.981 E(ANGL)=18.140 | | E(DIHE)=8.880 E(IMPR)=12.430 E(VDW )=48.534 E(ELEC)=84.892 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=8.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7007.674 E(kin)=6136.498 temperature=351.311 | | Etotal =-13144.172 grad(E)=29.147 E(BOND)=2107.687 E(ANGL)=1729.653 | | E(DIHE)=2880.774 E(IMPR)=336.873 E(VDW )=743.550 E(ELEC)=-21034.169 | | E(HARM)=0.000 E(CDIH)=14.554 E(NCS )=0.000 E(NOE )=76.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.360 E(kin)=47.915 temperature=2.743 | | Etotal =165.039 grad(E)=0.297 E(BOND)=50.646 E(ANGL)=42.259 | | E(DIHE)=10.714 E(IMPR)=30.196 E(VDW )=56.109 E(ELEC)=128.510 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=9.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.02708 -0.01563 -0.00232 ang. mom. [amu A/ps] : 215147.31083 90702.94935 40272.69249 kin. ener. [Kcal/mol] : 0.34409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7628.128 E(kin)=5640.629 temperature=322.923 | | Etotal =-13268.757 grad(E)=28.899 E(BOND)=2049.920 E(ANGL)=1734.481 | | E(DIHE)=2875.813 E(IMPR)=443.399 E(VDW )=857.106 E(ELEC)=-21315.934 | | E(HARM)=0.000 E(CDIH)=11.489 E(NCS )=0.000 E(NOE )=74.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8025.256 E(kin)=5752.202 temperature=329.311 | | Etotal =-13777.458 grad(E)=28.154 E(BOND)=2015.586 E(ANGL)=1577.234 | | E(DIHE)=2898.326 E(IMPR)=277.239 E(VDW )=795.617 E(ELEC)=-21425.174 | | E(HARM)=0.000 E(CDIH)=12.069 E(NCS )=0.000 E(NOE )=71.644 | | 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)=-7844.719 E(kin)=5727.918 temperature=327.920 | | Etotal =-13572.637 grad(E)=28.362 E(BOND)=2037.446 E(ANGL)=1629.086 | | E(DIHE)=2890.055 E(IMPR)=320.536 E(VDW )=805.207 E(ELEC)=-21342.543 | | E(HARM)=0.000 E(CDIH)=11.127 E(NCS )=0.000 E(NOE )=76.448 | | 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)=123.282 E(kin)=31.628 temperature=1.811 | | Etotal =118.811 grad(E)=0.195 E(BOND)=32.018 E(ANGL)=32.328 | | E(DIHE)=6.737 E(IMPR)=34.055 E(VDW )=29.766 E(ELEC)=48.381 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=11.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8110.084 E(kin)=5662.690 temperature=324.186 | | Etotal =-13772.774 grad(E)=28.112 E(BOND)=1962.141 E(ANGL)=1588.987 | | E(DIHE)=2881.418 E(IMPR)=320.433 E(VDW )=715.353 E(ELEC)=-21336.280 | | E(HARM)=0.000 E(CDIH)=13.230 E(NCS )=0.000 E(NOE )=81.943 | | 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)=-8094.518 E(kin)=5685.264 temperature=325.478 | | Etotal =-13779.783 grad(E)=28.051 E(BOND)=2009.314 E(ANGL)=1606.777 | | E(DIHE)=2887.135 E(IMPR)=308.530 E(VDW )=780.404 E(ELEC)=-21459.195 | | E(HARM)=0.000 E(CDIH)=10.533 E(NCS )=0.000 E(NOE )=76.720 | | 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)=28.121 E(kin)=35.444 temperature=2.029 | | Etotal =37.550 grad(E)=0.131 E(BOND)=31.623 E(ANGL)=30.756 | | E(DIHE)=5.478 E(IMPR)=10.462 E(VDW )=48.922 E(ELEC)=54.437 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=7.591 | | 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)=-7969.618 E(kin)=5706.591 temperature=326.699 | | Etotal =-13676.210 grad(E)=28.206 E(BOND)=2023.380 E(ANGL)=1617.932 | | E(DIHE)=2888.595 E(IMPR)=314.533 E(VDW )=792.805 E(ELEC)=-21400.869 | | E(HARM)=0.000 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=76.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.605 E(kin)=39.789 temperature=2.278 | | Etotal =135.979 grad(E)=0.228 E(BOND)=34.791 E(ANGL)=33.465 | | E(DIHE)=6.311 E(IMPR)=25.897 E(VDW )=42.349 E(ELEC)=77.807 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=9.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8324.385 E(kin)=5692.052 temperature=325.867 | | Etotal =-14016.437 grad(E)=27.615 E(BOND)=1948.436 E(ANGL)=1601.055 | | E(DIHE)=2868.525 E(IMPR)=316.171 E(VDW )=821.699 E(ELEC)=-21665.032 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=77.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8179.469 E(kin)=5703.405 temperature=326.517 | | Etotal =-13882.874 grad(E)=27.936 E(BOND)=1992.237 E(ANGL)=1582.394 | | E(DIHE)=2880.262 E(IMPR)=314.469 E(VDW )=778.219 E(ELEC)=-21516.402 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=75.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.718 E(kin)=29.763 temperature=1.704 | | Etotal =81.117 grad(E)=0.198 E(BOND)=27.332 E(ANGL)=29.817 | | E(DIHE)=10.579 E(IMPR)=10.051 E(VDW )=48.088 E(ELEC)=103.696 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=8.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8039.569 E(kin)=5705.529 temperature=326.639 | | Etotal =-13745.098 grad(E)=28.116 E(BOND)=2012.999 E(ANGL)=1606.086 | | E(DIHE)=2885.817 E(IMPR)=314.512 E(VDW )=787.943 E(ELEC)=-21439.380 | | E(HARM)=0.000 E(CDIH)=10.859 E(NCS )=0.000 E(NOE )=76.066 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.918 E(kin)=36.783 temperature=2.106 | | Etotal =154.956 grad(E)=0.253 E(BOND)=35.658 E(ANGL)=36.382 | | E(DIHE)=8.904 E(IMPR)=21.927 E(VDW )=44.875 E(ELEC)=102.891 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=9.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8380.212 E(kin)=5653.072 temperature=323.635 | | Etotal =-14033.284 grad(E)=27.853 E(BOND)=2011.552 E(ANGL)=1575.036 | | E(DIHE)=2870.304 E(IMPR)=323.197 E(VDW )=857.015 E(ELEC)=-21759.088 | | E(HARM)=0.000 E(CDIH)=19.958 E(NCS )=0.000 E(NOE )=68.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8352.586 E(kin)=5683.898 temperature=325.400 | | Etotal =-14036.484 grad(E)=27.718 E(BOND)=1980.264 E(ANGL)=1562.706 | | E(DIHE)=2868.680 E(IMPR)=325.585 E(VDW )=868.246 E(ELEC)=-21734.049 | | E(HARM)=0.000 E(CDIH)=19.385 E(NCS )=0.000 E(NOE )=72.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.601 E(kin)=39.241 temperature=2.247 | | Etotal =40.955 grad(E)=0.240 E(BOND)=29.670 E(ANGL)=32.561 | | E(DIHE)=4.599 E(IMPR)=15.635 E(VDW )=31.667 E(ELEC)=44.887 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8117.823 E(kin)=5700.121 temperature=326.329 | | Etotal =-13817.944 grad(E)=28.016 E(BOND)=2004.815 E(ANGL)=1595.241 | | E(DIHE)=2881.533 E(IMPR)=317.280 E(VDW )=808.019 E(ELEC)=-21513.047 | | E(HARM)=0.000 E(CDIH)=12.991 E(NCS )=0.000 E(NOE )=75.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.517 E(kin)=38.567 temperature=2.208 | | Etotal =185.331 grad(E)=0.303 E(BOND)=37.076 E(ANGL)=40.132 | | E(DIHE)=10.946 E(IMPR)=21.088 E(VDW )=54.498 E(ELEC)=157.239 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=8.939 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.01244 -0.02234 -0.01730 ang. mom. [amu A/ps] : -87500.00470 71065.88865 18641.52043 kin. ener. [Kcal/mol] : 0.33371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8611.006 E(kin)=5279.783 temperature=302.265 | | Etotal =-13890.789 grad(E)=27.990 E(BOND)=1979.674 E(ANGL)=1622.971 | | E(DIHE)=2870.304 E(IMPR)=449.635 E(VDW )=857.015 E(ELEC)=-21759.088 | | E(HARM)=0.000 E(CDIH)=19.958 E(NCS )=0.000 E(NOE )=68.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9058.347 E(kin)=5255.050 temperature=300.849 | | Etotal =-14313.397 grad(E)=27.178 E(BOND)=1926.589 E(ANGL)=1514.659 | | E(DIHE)=2879.640 E(IMPR)=310.305 E(VDW )=773.110 E(ELEC)=-21802.497 | | E(HARM)=0.000 E(CDIH)=14.624 E(NCS )=0.000 E(NOE )=70.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8937.535 E(kin)=5294.031 temperature=303.080 | | Etotal =-14231.566 grad(E)=27.145 E(BOND)=1931.897 E(ANGL)=1502.771 | | E(DIHE)=2878.721 E(IMPR)=336.528 E(VDW )=838.543 E(ELEC)=-21805.166 | | E(HARM)=0.000 E(CDIH)=16.586 E(NCS )=0.000 E(NOE )=68.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.833 E(kin)=50.951 temperature=2.917 | | Etotal =93.673 grad(E)=0.205 E(BOND)=38.703 E(ANGL)=23.490 | | E(DIHE)=6.606 E(IMPR)=26.801 E(VDW )=37.094 E(ELEC)=46.208 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=5.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9250.076 E(kin)=5228.494 temperature=299.329 | | Etotal =-14478.570 grad(E)=26.640 E(BOND)=1884.922 E(ANGL)=1463.360 | | E(DIHE)=2880.645 E(IMPR)=304.822 E(VDW )=898.643 E(ELEC)=-21998.933 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=75.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9163.125 E(kin)=5262.767 temperature=301.291 | | Etotal =-14425.892 grad(E)=26.845 E(BOND)=1904.116 E(ANGL)=1479.113 | | E(DIHE)=2884.404 E(IMPR)=310.829 E(VDW )=822.320 E(ELEC)=-21910.985 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=72.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.434 E(kin)=25.207 temperature=1.443 | | Etotal =47.491 grad(E)=0.135 E(BOND)=30.824 E(ANGL)=18.197 | | E(DIHE)=6.064 E(IMPR)=9.779 E(VDW )=48.554 E(ELEC)=85.138 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=4.848 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9050.330 E(kin)=5278.399 temperature=302.186 | | Etotal =-14328.729 grad(E)=26.995 E(BOND)=1918.007 E(ANGL)=1490.942 | | E(DIHE)=2881.563 E(IMPR)=323.679 E(VDW )=830.431 E(ELEC)=-21858.075 | | E(HARM)=0.000 E(CDIH)=14.385 E(NCS )=0.000 E(NOE )=70.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.008 E(kin)=43.129 temperature=2.469 | | Etotal =122.293 grad(E)=0.230 E(BOND)=37.642 E(ANGL)=24.112 | | E(DIHE)=6.948 E(IMPR)=23.918 E(VDW )=43.961 E(ELEC)=86.552 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=5.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9352.852 E(kin)=5223.248 temperature=299.028 | | Etotal =-14576.100 grad(E)=26.718 E(BOND)=1881.132 E(ANGL)=1468.277 | | E(DIHE)=2878.671 E(IMPR)=292.591 E(VDW )=962.101 E(ELEC)=-22139.174 | | E(HARM)=0.000 E(CDIH)=12.480 E(NCS )=0.000 E(NOE )=67.823 | | 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)=-9286.696 E(kin)=5253.105 temperature=300.738 | | Etotal =-14539.802 grad(E)=26.707 E(BOND)=1897.030 E(ANGL)=1462.071 | | E(DIHE)=2876.533 E(IMPR)=300.301 E(VDW )=916.439 E(ELEC)=-22076.032 | | E(HARM)=0.000 E(CDIH)=9.978 E(NCS )=0.000 E(NOE )=73.878 | | 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)=45.588 E(kin)=28.243 temperature=1.617 | | Etotal =54.833 grad(E)=0.160 E(BOND)=28.322 E(ANGL)=18.584 | | E(DIHE)=7.404 E(IMPR)=8.124 E(VDW )=20.776 E(ELEC)=52.873 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=9.406 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9129.119 E(kin)=5269.968 temperature=301.703 | | Etotal =-14399.086 grad(E)=26.899 E(BOND)=1911.015 E(ANGL)=1481.319 | | E(DIHE)=2879.886 E(IMPR)=315.886 E(VDW )=859.101 E(ELEC)=-21930.728 | | E(HARM)=0.000 E(CDIH)=12.916 E(NCS )=0.000 E(NOE )=71.519 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.257 E(kin)=40.597 temperature=2.324 | | Etotal =144.475 grad(E)=0.249 E(BOND)=36.191 E(ANGL)=26.229 | | E(DIHE)=7.489 E(IMPR)=22.909 E(VDW )=55.462 E(ELEC)=128.385 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=7.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9261.354 E(kin)=5224.765 temperature=299.115 | | Etotal =-14486.119 grad(E)=26.996 E(BOND)=1928.434 E(ANGL)=1511.880 | | E(DIHE)=2868.443 E(IMPR)=286.448 E(VDW )=908.178 E(ELEC)=-22069.671 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=70.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9288.644 E(kin)=5229.652 temperature=299.395 | | Etotal =-14518.296 grad(E)=26.715 E(BOND)=1898.713 E(ANGL)=1473.130 | | E(DIHE)=2873.978 E(IMPR)=304.357 E(VDW )=949.085 E(ELEC)=-22101.235 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=72.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.989 E(kin)=31.198 temperature=1.786 | | Etotal =30.473 grad(E)=0.147 E(BOND)=34.706 E(ANGL)=24.550 | | E(DIHE)=7.067 E(IMPR)=9.654 E(VDW )=37.218 E(ELEC)=58.723 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=4.329 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9169.000 E(kin)=5259.889 temperature=301.126 | | Etotal =-14428.889 grad(E)=26.853 E(BOND)=1907.939 E(ANGL)=1479.271 | | E(DIHE)=2878.409 E(IMPR)=313.004 E(VDW )=881.597 E(ELEC)=-21973.355 | | E(HARM)=0.000 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=71.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.704 E(kin)=42.239 temperature=2.418 | | Etotal =136.204 grad(E)=0.242 E(BOND)=36.219 E(ANGL)=26.061 | | E(DIHE)=7.816 E(IMPR)=21.020 E(VDW )=64.588 E(ELEC)=136.657 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00469 0.02576 0.00607 ang. mom. [amu A/ps] : 29155.00426 -20705.98851 1855.64000 kin. ener. [Kcal/mol] : 0.25297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9643.113 E(kin)=4736.496 temperature=271.162 | | Etotal =-14379.609 grad(E)=27.206 E(BOND)=1898.387 E(ANGL)=1558.632 | | E(DIHE)=2868.443 E(IMPR)=376.254 E(VDW )=908.178 E(ELEC)=-22069.671 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=70.324 | | 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 713114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10124.600 E(kin)=4851.508 temperature=277.746 | | Etotal =-14976.108 grad(E)=26.021 E(BOND)=1813.784 E(ANGL)=1363.374 | | E(DIHE)=2891.370 E(IMPR)=269.806 E(VDW )=950.592 E(ELEC)=-22354.037 | | E(HARM)=0.000 E(CDIH)=13.485 E(NCS )=0.000 E(NOE )=75.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9916.053 E(kin)=4864.006 temperature=278.462 | | Etotal =-14780.058 grad(E)=26.334 E(BOND)=1836.555 E(ANGL)=1407.724 | | E(DIHE)=2877.191 E(IMPR)=283.701 E(VDW )=916.595 E(ELEC)=-22186.220 | | E(HARM)=0.000 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=73.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.959 E(kin)=32.986 temperature=1.888 | | Etotal =137.952 grad(E)=0.219 E(BOND)=34.320 E(ANGL)=40.230 | | E(DIHE)=6.303 E(IMPR)=18.341 E(VDW )=17.543 E(ELEC)=84.696 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=4.635 | | 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 713958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10285.521 E(kin)=4807.631 temperature=275.234 | | Etotal =-15093.152 grad(E)=25.929 E(BOND)=1808.487 E(ANGL)=1370.121 | | E(DIHE)=2885.949 E(IMPR)=259.032 E(VDW )=976.411 E(ELEC)=-22484.549 | | E(HARM)=0.000 E(CDIH)=12.055 E(NCS )=0.000 E(NOE )=79.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10219.933 E(kin)=4822.286 temperature=276.073 | | Etotal =-15042.219 grad(E)=25.956 E(BOND)=1804.437 E(ANGL)=1369.352 | | E(DIHE)=2884.352 E(IMPR)=269.022 E(VDW )=961.770 E(ELEC)=-22416.336 | | E(HARM)=0.000 E(CDIH)=11.228 E(NCS )=0.000 E(NOE )=73.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.907 E(kin)=22.126 temperature=1.267 | | Etotal =44.513 grad(E)=0.152 E(BOND)=28.295 E(ANGL)=20.146 | | E(DIHE)=4.798 E(IMPR)=11.482 E(VDW )=19.185 E(ELEC)=48.092 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=10.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10067.993 E(kin)=4843.146 temperature=277.268 | | Etotal =-14911.139 grad(E)=26.145 E(BOND)=1820.496 E(ANGL)=1388.538 | | E(DIHE)=2880.771 E(IMPR)=276.361 E(VDW )=939.182 E(ELEC)=-22301.278 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=73.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.384 E(kin)=34.985 temperature=2.003 | | Etotal =166.398 grad(E)=0.267 E(BOND)=35.315 E(ANGL)=37.152 | | E(DIHE)=6.648 E(IMPR)=16.970 E(VDW )=29.123 E(ELEC)=134.095 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=8.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10344.497 E(kin)=4775.842 temperature=273.414 | | Etotal =-15120.340 grad(E)=25.920 E(BOND)=1786.232 E(ANGL)=1380.166 | | E(DIHE)=2875.840 E(IMPR)=281.791 E(VDW )=1085.985 E(ELEC)=-22602.131 | | E(HARM)=0.000 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=57.425 | | 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)=-10351.496 E(kin)=4810.406 temperature=275.393 | | Etotal =-15161.901 grad(E)=25.764 E(BOND)=1785.024 E(ANGL)=1348.127 | | E(DIHE)=2881.415 E(IMPR)=270.302 E(VDW )=1021.409 E(ELEC)=-22553.138 | | E(HARM)=0.000 E(CDIH)=12.724 E(NCS )=0.000 E(NOE )=72.235 | | 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)=23.821 E(kin)=29.918 temperature=1.713 | | Etotal =28.258 grad(E)=0.164 E(BOND)=37.324 E(ANGL)=21.865 | | E(DIHE)=3.922 E(IMPR)=13.461 E(VDW )=38.660 E(ELEC)=42.664 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=7.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10162.494 E(kin)=4832.232 temperature=276.643 | | Etotal =-14994.726 grad(E)=26.018 E(BOND)=1808.672 E(ANGL)=1375.068 | | E(DIHE)=2880.986 E(IMPR)=274.342 E(VDW )=966.591 E(ELEC)=-22385.231 | | E(HARM)=0.000 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=73.247 | | 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)=204.228 E(kin)=36.777 temperature=2.105 | | Etotal =180.828 grad(E)=0.298 E(BOND)=39.691 E(ANGL)=37.979 | | E(DIHE)=5.889 E(IMPR)=16.142 E(VDW )=50.657 E(ELEC)=163.373 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=8.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10403.162 E(kin)=4831.897 temperature=276.624 | | Etotal =-15235.059 grad(E)=25.748 E(BOND)=1816.991 E(ANGL)=1347.020 | | E(DIHE)=2867.932 E(IMPR)=257.898 E(VDW )=1015.409 E(ELEC)=-22623.036 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=71.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10378.900 E(kin)=4811.848 temperature=275.476 | | Etotal =-15190.748 grad(E)=25.748 E(BOND)=1792.078 E(ANGL)=1343.745 | | E(DIHE)=2870.780 E(IMPR)=275.082 E(VDW )=1054.443 E(ELEC)=-22604.913 | | E(HARM)=0.000 E(CDIH)=12.081 E(NCS )=0.000 E(NOE )=65.956 | | 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)=24.421 E(kin)=24.002 temperature=1.374 | | Etotal =31.643 grad(E)=0.117 E(BOND)=28.310 E(ANGL)=22.580 | | E(DIHE)=7.642 E(IMPR)=9.142 E(VDW )=30.760 E(ELEC)=38.068 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10216.595 E(kin)=4827.136 temperature=276.351 | | Etotal =-15043.732 grad(E)=25.950 E(BOND)=1804.524 E(ANGL)=1367.237 | | E(DIHE)=2878.434 E(IMPR)=274.527 E(VDW )=988.554 E(ELEC)=-22440.152 | | E(HARM)=0.000 E(CDIH)=11.720 E(NCS )=0.000 E(NOE )=71.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.529 E(kin)=35.162 temperature=2.013 | | Etotal =178.827 grad(E)=0.289 E(BOND)=37.862 E(ANGL)=37.326 | | E(DIHE)=7.755 E(IMPR)=14.711 E(VDW )=60.069 E(ELEC)=171.549 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=8.415 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.01228 0.00798 0.01084 ang. mom. [amu A/ps] : -97139.11790-219735.92313 73558.69293 kin. ener. [Kcal/mol] : 0.11625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10813.305 E(kin)=4321.903 temperature=247.427 | | Etotal =-15135.207 grad(E)=26.068 E(BOND)=1790.904 E(ANGL)=1389.728 | | E(DIHE)=2867.932 E(IMPR)=341.129 E(VDW )=1015.409 E(ELEC)=-22623.036 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=71.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11216.901 E(kin)=4386.229 temperature=251.109 | | Etotal =-15603.130 grad(E)=24.981 E(BOND)=1679.117 E(ANGL)=1276.032 | | E(DIHE)=2869.591 E(IMPR)=263.567 E(VDW )=1006.573 E(ELEC)=-22774.842 | | E(HARM)=0.000 E(CDIH)=9.607 E(NCS )=0.000 E(NOE )=67.225 | | 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)=-11030.813 E(kin)=4417.446 temperature=252.896 | | Etotal =-15448.259 grad(E)=25.084 E(BOND)=1706.702 E(ANGL)=1291.927 | | E(DIHE)=2876.384 E(IMPR)=272.511 E(VDW )=974.794 E(ELEC)=-22651.126 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=68.337 | | 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)=120.379 E(kin)=35.558 temperature=2.036 | | Etotal =117.996 grad(E)=0.310 E(BOND)=37.754 E(ANGL)=30.922 | | E(DIHE)=7.918 E(IMPR)=16.128 E(VDW )=21.064 E(ELEC)=60.869 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=3.393 | | 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 719950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11342.556 E(kin)=4346.656 temperature=248.844 | | Etotal =-15689.212 grad(E)=24.624 E(BOND)=1684.765 E(ANGL)=1241.780 | | E(DIHE)=2873.145 E(IMPR)=273.484 E(VDW )=1081.162 E(ELEC)=-22934.562 | | E(HARM)=0.000 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=77.863 | | 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)=-11260.476 E(kin)=4380.464 temperature=250.779 | | Etotal =-15640.940 grad(E)=24.789 E(BOND)=1687.498 E(ANGL)=1252.694 | | E(DIHE)=2870.352 E(IMPR)=269.307 E(VDW )=1080.612 E(ELEC)=-22887.454 | | E(HARM)=0.000 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=74.419 | | 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)=46.874 E(kin)=34.384 temperature=1.968 | | Etotal =61.953 grad(E)=0.289 E(BOND)=37.263 E(ANGL)=21.310 | | E(DIHE)=6.057 E(IMPR)=8.514 E(VDW )=17.951 E(ELEC)=55.732 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=7.039 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11145.645 E(kin)=4398.955 temperature=251.838 | | Etotal =-15544.600 grad(E)=24.936 E(BOND)=1697.100 E(ANGL)=1272.310 | | E(DIHE)=2873.368 E(IMPR)=270.909 E(VDW )=1027.703 E(ELEC)=-22769.290 | | E(HARM)=0.000 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=71.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.732 E(kin)=39.563 temperature=2.265 | | Etotal =134.767 grad(E)=0.334 E(BOND)=38.719 E(ANGL)=33.014 | | E(DIHE)=7.667 E(IMPR)=12.995 E(VDW )=56.412 E(ELEC)=131.789 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=6.307 | | 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 720933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11385.240 E(kin)=4374.876 temperature=250.459 | | Etotal =-15760.116 grad(E)=24.694 E(BOND)=1679.164 E(ANGL)=1239.190 | | E(DIHE)=2856.247 E(IMPR)=265.972 E(VDW )=1053.247 E(ELEC)=-22941.181 | | E(HARM)=0.000 E(CDIH)=8.287 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11357.354 E(kin)=4373.355 temperature=250.372 | | Etotal =-15730.709 grad(E)=24.664 E(BOND)=1677.113 E(ANGL)=1238.322 | | E(DIHE)=2867.023 E(IMPR)=263.067 E(VDW )=1053.567 E(ELEC)=-22913.615 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=74.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.652 E(kin)=26.532 temperature=1.519 | | Etotal =33.127 grad(E)=0.133 E(BOND)=37.526 E(ANGL)=17.413 | | E(DIHE)=5.474 E(IMPR)=9.485 E(VDW )=22.286 E(ELEC)=32.855 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=7.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11216.214 E(kin)=4390.422 temperature=251.349 | | Etotal =-15606.636 grad(E)=24.846 E(BOND)=1690.438 E(ANGL)=1260.981 | | E(DIHE)=2871.253 E(IMPR)=268.295 E(VDW )=1036.324 E(ELEC)=-22817.398 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=72.256 | | 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)=156.384 E(kin)=37.733 temperature=2.160 | | Etotal =142.024 grad(E)=0.311 E(BOND)=39.466 E(ANGL)=32.930 | | E(DIHE)=7.624 E(IMPR)=12.499 E(VDW )=49.353 E(ELEC)=128.715 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=6.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11442.416 E(kin)=4366.553 temperature=249.983 | | Etotal =-15808.969 grad(E)=24.417 E(BOND)=1690.737 E(ANGL)=1239.062 | | E(DIHE)=2857.948 E(IMPR)=269.400 E(VDW )=1043.152 E(ELEC)=-22989.651 | | E(HARM)=0.000 E(CDIH)=12.941 E(NCS )=0.000 E(NOE )=67.443 | | 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)=-11410.821 E(kin)=4373.046 temperature=250.355 | | Etotal =-15783.867 grad(E)=24.563 E(BOND)=1667.159 E(ANGL)=1234.736 | | E(DIHE)=2858.153 E(IMPR)=265.142 E(VDW )=1046.894 E(ELEC)=-22939.811 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=72.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.236 E(kin)=24.558 temperature=1.406 | | Etotal =34.786 grad(E)=0.149 E(BOND)=31.003 E(ANGL)=23.185 | | E(DIHE)=5.343 E(IMPR)=10.869 E(VDW )=15.552 E(ELEC)=35.742 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=4.425 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11264.866 E(kin)=4386.078 temperature=251.101 | | Etotal =-15650.944 grad(E)=24.775 E(BOND)=1684.618 E(ANGL)=1254.420 | | E(DIHE)=2867.978 E(IMPR)=267.507 E(VDW )=1038.967 E(ELEC)=-22848.001 | | E(HARM)=0.000 E(CDIH)=11.263 E(NCS )=0.000 E(NOE )=72.305 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.047 E(kin)=35.710 temperature=2.044 | | Etotal =146.014 grad(E)=0.305 E(BOND)=38.860 E(ANGL)=32.815 | | E(DIHE)=9.105 E(IMPR)=12.189 E(VDW )=43.683 E(ELEC)=124.718 | | E(HARM)=0.000 E(CDIH)=1.984 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.01961 -0.00533 0.00768 ang. mom. [amu A/ps] : 77189.10150 101724.20706 67835.26999 kin. ener. [Kcal/mol] : 0.16527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11704.021 E(kin)=4007.850 temperature=229.447 | | Etotal =-15711.871 grad(E)=24.962 E(BOND)=1665.644 E(ANGL)=1278.436 | | E(DIHE)=2857.948 E(IMPR)=352.217 E(VDW )=1043.152 E(ELEC)=-22989.651 | | E(HARM)=0.000 E(CDIH)=12.941 E(NCS )=0.000 E(NOE )=67.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12265.788 E(kin)=3947.694 temperature=226.003 | | Etotal =-16213.481 grad(E)=23.844 E(BOND)=1597.907 E(ANGL)=1137.286 | | E(DIHE)=2857.673 E(IMPR)=271.678 E(VDW )=1124.250 E(ELEC)=-23288.487 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=78.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12084.652 E(kin)=3997.402 temperature=228.849 | | Etotal =-16082.053 grad(E)=24.073 E(BOND)=1601.811 E(ANGL)=1168.318 | | E(DIHE)=2860.148 E(IMPR)=259.694 E(VDW )=1076.270 E(ELEC)=-23134.357 | | E(HARM)=0.000 E(CDIH)=11.987 E(NCS )=0.000 E(NOE )=74.077 | | 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)=159.180 E(kin)=49.882 temperature=2.856 | | Etotal =117.112 grad(E)=0.264 E(BOND)=30.374 E(ANGL)=29.680 | | E(DIHE)=5.694 E(IMPR)=15.741 E(VDW )=44.442 E(ELEC)=103.611 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=4.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12383.267 E(kin)=3946.892 temperature=225.958 | | Etotal =-16330.159 grad(E)=23.542 E(BOND)=1581.082 E(ANGL)=1133.170 | | E(DIHE)=2851.040 E(IMPR)=239.191 E(VDW )=1128.781 E(ELEC)=-23337.806 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=68.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12360.937 E(kin)=3944.354 temperature=225.812 | | Etotal =-16305.291 grad(E)=23.683 E(BOND)=1567.121 E(ANGL)=1126.287 | | E(DIHE)=2855.599 E(IMPR)=249.227 E(VDW )=1095.312 E(ELEC)=-23277.828 | | E(HARM)=0.000 E(CDIH)=8.910 E(NCS )=0.000 E(NOE )=70.080 | | 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)=43.206 E(kin)=24.757 temperature=1.417 | | Etotal =36.885 grad(E)=0.148 E(BOND)=26.839 E(ANGL)=25.642 | | E(DIHE)=5.006 E(IMPR)=7.922 E(VDW )=20.828 E(ELEC)=22.778 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=4.843 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12222.794 E(kin)=3970.878 temperature=227.331 | | Etotal =-16193.672 grad(E)=23.878 E(BOND)=1584.466 E(ANGL)=1147.303 | | E(DIHE)=2857.873 E(IMPR)=254.460 E(VDW )=1085.791 E(ELEC)=-23206.092 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=72.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.792 E(kin)=47.477 temperature=2.718 | | Etotal =141.410 grad(E)=0.290 E(BOND)=33.500 E(ANGL)=34.798 | | E(DIHE)=5.824 E(IMPR)=13.515 E(VDW )=35.988 E(ELEC)=103.793 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=5.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12531.244 E(kin)=3930.030 temperature=224.992 | | Etotal =-16461.274 grad(E)=23.598 E(BOND)=1569.991 E(ANGL)=1091.917 | | E(DIHE)=2865.388 E(IMPR)=253.928 E(VDW )=1182.985 E(ELEC)=-23506.937 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=71.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12455.467 E(kin)=3948.442 temperature=226.046 | | Etotal =-16403.909 grad(E)=23.518 E(BOND)=1572.988 E(ANGL)=1111.438 | | E(DIHE)=2866.309 E(IMPR)=242.706 E(VDW )=1191.279 E(ELEC)=-23468.545 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=70.595 | | 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 50 steps ----------------------- | E(kin)+E(total)=58.599 E(kin)=22.954 temperature=1.314 | | Etotal =62.545 grad(E)=0.149 E(BOND)=20.338 E(ANGL)=23.836 | | E(DIHE)=6.405 E(IMPR)=9.706 E(VDW )=30.562 E(ELEC)=83.226 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=4.488 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12300.352 E(kin)=3963.399 temperature=226.903 | | Etotal =-16263.751 grad(E)=23.758 E(BOND)=1580.640 E(ANGL)=1135.348 | | E(DIHE)=2860.685 E(IMPR)=250.542 E(VDW )=1120.954 E(ELEC)=-23293.577 | | E(HARM)=0.000 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=71.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.991 E(kin)=42.311 temperature=2.422 | | Etotal =156.388 grad(E)=0.304 E(BOND)=30.255 E(ANGL)=35.812 | | E(DIHE)=7.218 E(IMPR)=13.560 E(VDW )=60.395 E(ELEC)=157.473 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=5.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12519.034 E(kin)=3934.117 temperature=225.226 | | Etotal =-16453.152 grad(E)=23.433 E(BOND)=1588.498 E(ANGL)=1141.307 | | E(DIHE)=2868.716 E(IMPR)=242.877 E(VDW )=1218.989 E(ELEC)=-23597.354 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=74.112 | | 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)=-12525.217 E(kin)=3928.616 temperature=224.911 | | Etotal =-16453.833 grad(E)=23.401 E(BOND)=1571.715 E(ANGL)=1114.201 | | E(DIHE)=2865.398 E(IMPR)=244.247 E(VDW )=1148.019 E(ELEC)=-23479.956 | | E(HARM)=0.000 E(CDIH)=11.237 E(NCS )=0.000 E(NOE )=71.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.131 E(kin)=18.806 temperature=1.077 | | Etotal =19.128 grad(E)=0.135 E(BOND)=18.711 E(ANGL)=17.172 | | E(DIHE)=7.712 E(IMPR)=8.086 E(VDW )=38.071 E(ELEC)=47.997 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=4.652 | | 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)=-12356.568 E(kin)=3954.703 temperature=226.405 | | Etotal =-16311.271 grad(E)=23.669 E(BOND)=1578.409 E(ANGL)=1130.061 | | E(DIHE)=2861.863 E(IMPR)=248.968 E(VDW )=1127.720 E(ELEC)=-23340.172 | | E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=71.515 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.001 E(kin)=40.717 temperature=2.331 | | Etotal =158.773 grad(E)=0.312 E(BOND)=28.089 E(ANGL)=33.458 | | E(DIHE)=7.623 E(IMPR)=12.716 E(VDW )=56.881 E(ELEC)=160.273 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=4.957 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00650 -0.01607 -0.01732 ang. mom. [amu A/ps] : -77876.05758 248696.10761 102886.01693 kin. ener. [Kcal/mol] : 0.21027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12934.428 E(kin)=3482.919 temperature=199.395 | | Etotal =-16417.347 grad(E)=23.575 E(BOND)=1565.608 E(ANGL)=1180.864 | | E(DIHE)=2868.716 E(IMPR)=262.014 E(VDW )=1218.989 E(ELEC)=-23597.354 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=74.112 | | 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 730956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13368.732 E(kin)=3573.753 temperature=204.595 | | Etotal =-16942.484 grad(E)=22.440 E(BOND)=1490.010 E(ANGL)=1023.325 | | E(DIHE)=2864.887 E(IMPR)=213.362 E(VDW )=1193.000 E(ELEC)=-23804.312 | | E(HARM)=0.000 E(CDIH)=11.263 E(NCS )=0.000 E(NOE )=65.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13208.588 E(kin)=3548.361 temperature=203.142 | | Etotal =-16756.949 grad(E)=22.846 E(BOND)=1521.217 E(ANGL)=1068.350 | | E(DIHE)=2867.250 E(IMPR)=226.972 E(VDW )=1162.608 E(ELEC)=-23684.309 | | E(HARM)=0.000 E(CDIH)=11.039 E(NCS )=0.000 E(NOE )=69.923 | | 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)=140.720 E(kin)=36.325 temperature=2.080 | | Etotal =120.339 grad(E)=0.249 E(BOND)=35.189 E(ANGL)=31.680 | | E(DIHE)=4.120 E(IMPR)=10.712 E(VDW )=28.678 E(ELEC)=75.637 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=4.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13523.339 E(kin)=3480.991 temperature=199.285 | | Etotal =-17004.330 grad(E)=22.278 E(BOND)=1519.666 E(ANGL)=1032.623 | | E(DIHE)=2843.637 E(IMPR)=202.345 E(VDW )=1278.899 E(ELEC)=-23964.950 | | E(HARM)=0.000 E(CDIH)=9.663 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13466.892 E(kin)=3510.086 temperature=200.951 | | Etotal =-16976.979 grad(E)=22.431 E(BOND)=1493.099 E(ANGL)=1030.341 | | E(DIHE)=2863.399 E(IMPR)=216.446 E(VDW )=1235.451 E(ELEC)=-23895.462 | | E(HARM)=0.000 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=68.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.679 E(kin)=24.149 temperature=1.383 | | Etotal =46.176 grad(E)=0.156 E(BOND)=24.977 E(ANGL)=14.088 | | E(DIHE)=7.334 E(IMPR)=10.524 E(VDW )=31.994 E(ELEC)=65.719 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13337.740 E(kin)=3529.224 temperature=202.046 | | Etotal =-16866.964 grad(E)=22.638 E(BOND)=1507.158 E(ANGL)=1049.346 | | E(DIHE)=2865.325 E(IMPR)=221.709 E(VDW )=1199.029 E(ELEC)=-23789.885 | | E(HARM)=0.000 E(CDIH)=10.974 E(NCS )=0.000 E(NOE )=69.381 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.487 E(kin)=36.299 temperature=2.078 | | Etotal =142.864 grad(E)=0.294 E(BOND)=33.597 E(ANGL)=31.019 | | E(DIHE)=6.252 E(IMPR)=11.851 E(VDW )=47.429 E(ELEC)=127.147 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=4.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13632.477 E(kin)=3503.867 temperature=200.595 | | Etotal =-17136.345 grad(E)=22.195 E(BOND)=1458.392 E(ANGL)=1014.497 | | E(DIHE)=2853.024 E(IMPR)=223.161 E(VDW )=1276.534 E(ELEC)=-24043.108 | | E(HARM)=0.000 E(CDIH)=9.709 E(NCS )=0.000 E(NOE )=71.447 | | 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)=-13585.889 E(kin)=3507.840 temperature=200.822 | | Etotal =-17093.729 grad(E)=22.253 E(BOND)=1492.304 E(ANGL)=1017.255 | | E(DIHE)=2840.491 E(IMPR)=214.195 E(VDW )=1250.767 E(ELEC)=-23986.591 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=68.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.665 E(kin)=19.074 temperature=1.092 | | Etotal =34.471 grad(E)=0.132 E(BOND)=30.209 E(ANGL)=16.380 | | E(DIHE)=6.331 E(IMPR)=7.704 E(VDW )=12.225 E(ELEC)=32.373 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=3.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13420.457 E(kin)=3522.096 temperature=201.638 | | Etotal =-16942.552 grad(E)=22.510 E(BOND)=1502.207 E(ANGL)=1038.649 | | E(DIHE)=2857.047 E(IMPR)=219.204 E(VDW )=1216.275 E(ELEC)=-23855.454 | | E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=69.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.453 E(kin)=33.186 temperature=1.900 | | Etotal =159.468 grad(E)=0.310 E(BOND)=33.252 E(ANGL)=30.980 | | E(DIHE)=13.284 E(IMPR)=11.223 E(VDW )=46.307 E(ELEC)=140.447 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13613.289 E(kin)=3475.983 temperature=198.998 | | Etotal =-17089.272 grad(E)=22.240 E(BOND)=1513.880 E(ANGL)=1013.364 | | E(DIHE)=2848.015 E(IMPR)=237.283 E(VDW )=1313.689 E(ELEC)=-24099.350 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=68.605 | | 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)=-13603.092 E(kin)=3490.304 temperature=199.818 | | Etotal =-17093.396 grad(E)=22.276 E(BOND)=1485.863 E(ANGL)=1034.383 | | E(DIHE)=2853.138 E(IMPR)=218.594 E(VDW )=1305.213 E(ELEC)=-24075.211 | | E(HARM)=0.000 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=69.278 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.761 E(kin)=25.455 temperature=1.457 | | Etotal =25.885 grad(E)=0.154 E(BOND)=28.646 E(ANGL)=15.281 | | E(DIHE)=3.650 E(IMPR)=7.523 E(VDW )=13.671 E(ELEC)=28.777 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=6.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13466.115 E(kin)=3514.148 temperature=201.183 | | Etotal =-16980.263 grad(E)=22.451 E(BOND)=1498.121 E(ANGL)=1037.582 | | E(DIHE)=2856.069 E(IMPR)=219.051 E(VDW )=1238.510 E(ELEC)=-23910.393 | | E(HARM)=0.000 E(CDIH)=11.570 E(NCS )=0.000 E(NOE )=69.226 | | 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 200 steps ----------------------- | E(kin)+E(total)=175.325 E(kin)=34.314 temperature=1.964 | | Etotal =153.318 grad(E)=0.297 E(BOND)=32.932 E(ANGL)=27.957 | | E(DIHE)=11.771 E(IMPR)=10.425 E(VDW )=56.019 E(ELEC)=155.100 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=4.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.01012 -0.00106 -0.01672 ang. mom. [amu A/ps] : 175679.33119-130312.45270 23782.35516 kin. ener. [Kcal/mol] : 0.13415 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14059.360 E(kin)=3007.601 temperature=172.184 | | Etotal =-17066.960 grad(E)=22.311 E(BOND)=1492.918 E(ANGL)=1046.309 | | E(DIHE)=2848.015 E(IMPR)=247.612 E(VDW )=1313.689 E(ELEC)=-24099.350 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=68.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14474.912 E(kin)=3063.812 temperature=175.402 | | Etotal =-17538.724 grad(E)=21.446 E(BOND)=1394.793 E(ANGL)=978.514 | | E(DIHE)=2852.424 E(IMPR)=200.166 E(VDW )=1331.944 E(ELEC)=-24378.052 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=71.448 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14297.895 E(kin)=3108.922 temperature=177.984 | | Etotal =-17406.817 grad(E)=21.436 E(BOND)=1416.455 E(ANGL)=963.636 | | E(DIHE)=2850.202 E(IMPR)=208.705 E(VDW )=1301.471 E(ELEC)=-24233.131 | | E(HARM)=0.000 E(CDIH)=16.217 E(NCS )=0.000 E(NOE )=69.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.326 E(kin)=32.851 temperature=1.881 | | Etotal =122.046 grad(E)=0.350 E(BOND)=28.577 E(ANGL)=30.999 | | E(DIHE)=4.570 E(IMPR)=9.901 E(VDW )=17.224 E(ELEC)=95.262 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=4.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14617.120 E(kin)=2997.564 temperature=171.609 | | Etotal =-17614.684 grad(E)=21.228 E(BOND)=1418.416 E(ANGL)=937.242 | | E(DIHE)=2835.198 E(IMPR)=208.587 E(VDW )=1385.316 E(ELEC)=-24492.625 | | E(HARM)=0.000 E(CDIH)=12.994 E(NCS )=0.000 E(NOE )=80.187 | | 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)=-14546.797 E(kin)=3072.765 temperature=175.914 | | Etotal =-17619.562 grad(E)=20.996 E(BOND)=1402.630 E(ANGL)=927.466 | | E(DIHE)=2849.327 E(IMPR)=201.663 E(VDW )=1375.368 E(ELEC)=-24460.478 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=72.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.839 E(kin)=30.157 temperature=1.726 | | Etotal =58.452 grad(E)=0.305 E(BOND)=20.843 E(ANGL)=18.155 | | E(DIHE)=5.599 E(IMPR)=6.760 E(VDW )=26.593 E(ELEC)=46.367 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=5.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14422.346 E(kin)=3090.843 temperature=176.949 | | Etotal =-17513.190 grad(E)=21.216 E(BOND)=1409.542 E(ANGL)=945.551 | | E(DIHE)=2849.765 E(IMPR)=205.184 E(VDW )=1338.420 E(ELEC)=-24346.805 | | E(HARM)=0.000 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=70.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.373 E(kin)=36.348 temperature=2.081 | | Etotal =143.077 grad(E)=0.395 E(BOND)=25.948 E(ANGL)=31.182 | | E(DIHE)=5.129 E(IMPR)=9.179 E(VDW )=43.210 E(ELEC)=136.139 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14677.196 E(kin)=3071.878 temperature=175.863 | | Etotal =-17749.075 grad(E)=20.867 E(BOND)=1386.791 E(ANGL)=907.981 | | E(DIHE)=2847.944 E(IMPR)=200.728 E(VDW )=1405.586 E(ELEC)=-24578.141 | | E(HARM)=0.000 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=67.871 | | 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)=-14644.807 E(kin)=3065.686 temperature=175.509 | | Etotal =-17710.493 grad(E)=20.816 E(BOND)=1387.754 E(ANGL)=909.295 | | E(DIHE)=2848.884 E(IMPR)=198.123 E(VDW )=1380.523 E(ELEC)=-24519.173 | | E(HARM)=0.000 E(CDIH)=13.123 E(NCS )=0.000 E(NOE )=70.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.317 E(kin)=18.557 temperature=1.062 | | Etotal =33.466 grad(E)=0.186 E(BOND)=19.782 E(ANGL)=15.375 | | E(DIHE)=5.906 E(IMPR)=6.744 E(VDW )=12.387 E(ELEC)=25.746 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=3.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14496.500 E(kin)=3082.458 temperature=176.469 | | Etotal =-17578.957 grad(E)=21.083 E(BOND)=1402.280 E(ANGL)=933.466 | | E(DIHE)=2849.471 E(IMPR)=202.830 E(VDW )=1352.454 E(ELEC)=-24404.261 | | E(HARM)=0.000 E(CDIH)=13.870 E(NCS )=0.000 E(NOE )=70.933 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.556 E(kin)=33.708 temperature=1.930 | | Etotal =150.571 grad(E)=0.389 E(BOND)=26.169 E(ANGL)=31.924 | | E(DIHE)=5.416 E(IMPR)=9.078 E(VDW )=41.107 E(ELEC)=138.489 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=4.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14651.870 E(kin)=3049.426 temperature=174.578 | | Etotal =-17701.296 grad(E)=20.885 E(BOND)=1403.067 E(ANGL)=912.506 | | E(DIHE)=2852.353 E(IMPR)=206.365 E(VDW )=1386.466 E(ELEC)=-24547.304 | | E(HARM)=0.000 E(CDIH)=11.461 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14679.685 E(kin)=3053.026 temperature=174.784 | | Etotal =-17732.711 grad(E)=20.749 E(BOND)=1389.240 E(ANGL)=912.720 | | E(DIHE)=2854.239 E(IMPR)=199.772 E(VDW )=1399.264 E(ELEC)=-24569.333 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=69.408 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.179 E(kin)=14.982 temperature=0.858 | | Etotal =21.382 grad(E)=0.110 E(BOND)=19.658 E(ANGL)=11.699 | | E(DIHE)=5.421 E(IMPR)=8.259 E(VDW )=9.152 E(ELEC)=17.492 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14542.296 E(kin)=3075.100 temperature=176.048 | | Etotal =-17617.396 grad(E)=20.999 E(BOND)=1399.020 E(ANGL)=928.279 | | E(DIHE)=2850.663 E(IMPR)=202.066 E(VDW )=1364.157 E(ELEC)=-24445.529 | | E(HARM)=0.000 E(CDIH)=13.397 E(NCS )=0.000 E(NOE )=70.551 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.264 E(kin)=32.721 temperature=1.873 | | Etotal =146.801 grad(E)=0.371 E(BOND)=25.340 E(ANGL)=29.652 | | E(DIHE)=5.798 E(IMPR)=8.979 E(VDW )=41.221 E(ELEC)=139.893 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=4.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.01296 -0.01231 0.00627 ang. mom. [amu A/ps] : -53977.22429 177636.50883 23696.82740 kin. ener. [Kcal/mol] : 0.12567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15038.289 E(kin)=2631.036 temperature=150.625 | | Etotal =-17669.325 grad(E)=21.047 E(BOND)=1392.845 E(ANGL)=944.235 | | E(DIHE)=2852.353 E(IMPR)=216.828 E(VDW )=1386.466 E(ELEC)=-24547.304 | | E(HARM)=0.000 E(CDIH)=11.461 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 | ------------------------------------------------------------------------------- NBONDS: found 744695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15531.585 E(kin)=2663.165 temperature=152.465 | | Etotal =-18194.750 grad(E)=19.708 E(BOND)=1320.778 E(ANGL)=811.934 | | E(DIHE)=2843.694 E(IMPR)=197.934 E(VDW )=1348.916 E(ELEC)=-24793.600 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=63.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15318.934 E(kin)=2681.063 temperature=153.489 | | Etotal =-17999.997 grad(E)=20.096 E(BOND)=1332.756 E(ANGL)=860.534 | | E(DIHE)=2846.238 E(IMPR)=194.858 E(VDW )=1376.864 E(ELEC)=-24692.955 | | E(HARM)=0.000 E(CDIH)=12.267 E(NCS )=0.000 E(NOE )=69.441 | | 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)=142.722 E(kin)=27.535 temperature=1.576 | | Etotal =129.798 grad(E)=0.327 E(BOND)=25.410 E(ANGL)=27.459 | | E(DIHE)=5.262 E(IMPR)=7.649 E(VDW )=9.080 E(ELEC)=76.381 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15629.245 E(kin)=2605.365 temperature=149.156 | | Etotal =-18234.611 grad(E)=19.659 E(BOND)=1334.618 E(ANGL)=812.002 | | E(DIHE)=2839.805 E(IMPR)=194.215 E(VDW )=1455.515 E(ELEC)=-24953.854 | | E(HARM)=0.000 E(CDIH)=12.105 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15596.611 E(kin)=2630.591 temperature=150.600 | | Etotal =-18227.202 grad(E)=19.605 E(BOND)=1295.867 E(ANGL)=817.748 | | E(DIHE)=2847.927 E(IMPR)=187.367 E(VDW )=1372.833 E(ELEC)=-24828.128 | | E(HARM)=0.000 E(CDIH)=11.416 E(NCS )=0.000 E(NOE )=67.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.476 E(kin)=21.053 temperature=1.205 | | Etotal =28.221 grad(E)=0.148 E(BOND)=20.308 E(ANGL)=6.657 | | E(DIHE)=6.427 E(IMPR)=6.396 E(VDW )=55.595 E(ELEC)=68.443 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=2.665 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15457.773 E(kin)=2655.827 temperature=152.045 | | Etotal =-18113.599 grad(E)=19.850 E(BOND)=1314.312 E(ANGL)=839.141 | | E(DIHE)=2847.082 E(IMPR)=191.113 E(VDW )=1374.848 E(ELEC)=-24760.542 | | E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=68.604 | | 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)=172.660 E(kin)=35.179 temperature=2.014 | | Etotal =147.402 grad(E)=0.353 E(BOND)=29.483 E(ANGL)=29.271 | | E(DIHE)=5.934 E(IMPR)=7.984 E(VDW )=39.884 E(ELEC)=99.132 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=4.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15655.685 E(kin)=2621.097 temperature=150.056 | | Etotal =-18276.782 grad(E)=19.508 E(BOND)=1304.280 E(ANGL)=827.292 | | E(DIHE)=2845.730 E(IMPR)=195.358 E(VDW )=1519.827 E(ELEC)=-25043.391 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=63.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15648.399 E(kin)=2623.460 temperature=150.192 | | Etotal =-18271.859 grad(E)=19.539 E(BOND)=1307.016 E(ANGL)=809.419 | | E(DIHE)=2841.045 E(IMPR)=186.439 E(VDW )=1515.733 E(ELEC)=-25011.039 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=67.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.799 E(kin)=13.041 temperature=0.747 | | Etotal =16.868 grad(E)=0.101 E(BOND)=20.351 E(ANGL)=12.691 | | E(DIHE)=4.583 E(IMPR)=5.295 E(VDW )=31.547 E(ELEC)=41.001 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15521.315 E(kin)=2645.038 temperature=151.427 | | Etotal =-18166.352 grad(E)=19.746 E(BOND)=1311.880 E(ANGL)=829.234 | | E(DIHE)=2845.070 E(IMPR)=189.555 E(VDW )=1421.810 E(ELEC)=-24844.041 | | E(HARM)=0.000 E(CDIH)=11.853 E(NCS )=0.000 E(NOE )=68.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.371 E(kin)=33.385 temperature=1.911 | | Etotal =141.935 grad(E)=0.329 E(BOND)=27.007 E(ANGL)=28.657 | | E(DIHE)=6.211 E(IMPR)=7.529 E(VDW )=76.178 E(ELEC)=145.107 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=5.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15678.982 E(kin)=2629.815 temperature=150.556 | | Etotal =-18308.797 grad(E)=19.475 E(BOND)=1312.901 E(ANGL)=818.478 | | E(DIHE)=2843.812 E(IMPR)=195.831 E(VDW )=1523.875 E(ELEC)=-25077.792 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=65.149 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15664.244 E(kin)=2623.491 temperature=150.193 | | Etotal =-18287.734 grad(E)=19.533 E(BOND)=1308.914 E(ANGL)=819.972 | | E(DIHE)=2848.386 E(IMPR)=178.218 E(VDW )=1510.444 E(ELEC)=-25032.531 | | E(HARM)=0.000 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=67.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.963 E(kin)=12.386 temperature=0.709 | | Etotal =16.347 grad(E)=0.120 E(BOND)=18.242 E(ANGL)=14.122 | | E(DIHE)=4.239 E(IMPR)=7.748 E(VDW )=10.920 E(ELEC)=31.527 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=4.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15557.047 E(kin)=2639.651 temperature=151.119 | | Etotal =-18196.698 grad(E)=19.693 E(BOND)=1311.138 E(ANGL)=826.919 | | E(DIHE)=2845.899 E(IMPR)=186.721 E(VDW )=1443.968 E(ELEC)=-24891.163 | | E(HARM)=0.000 E(CDIH)=11.848 E(NCS )=0.000 E(NOE )=67.972 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.686 E(kin)=31.005 temperature=1.775 | | Etotal =133.935 grad(E)=0.305 E(BOND)=25.137 E(ANGL)=26.112 | | E(DIHE)=5.957 E(IMPR)=9.035 E(VDW )=76.519 E(ELEC)=150.672 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.02244 0.00447 -0.00469 ang. mom. [amu A/ps] : -20222.10804-156797.03116 -74884.95932 kin. ener. [Kcal/mol] : 0.19098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16105.195 E(kin)=2167.533 temperature=124.090 | | Etotal =-18272.728 grad(E)=19.683 E(BOND)=1312.901 E(ANGL)=847.608 | | E(DIHE)=2843.812 E(IMPR)=202.771 E(VDW )=1523.875 E(ELEC)=-25077.792 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=65.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16533.173 E(kin)=2202.859 temperature=126.113 | | Etotal =-18736.033 grad(E)=18.296 E(BOND)=1197.166 E(ANGL)=748.489 | | E(DIHE)=2833.045 E(IMPR)=177.424 E(VDW )=1485.333 E(ELEC)=-25254.452 | | E(HARM)=0.000 E(CDIH)=13.160 E(NCS )=0.000 E(NOE )=63.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16361.912 E(kin)=2236.096 temperature=128.015 | | Etotal =-18598.008 grad(E)=18.443 E(BOND)=1222.589 E(ANGL)=752.102 | | E(DIHE)=2845.003 E(IMPR)=172.449 E(VDW )=1495.001 E(ELEC)=-25166.660 | | E(HARM)=0.000 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=69.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.066 E(kin)=26.094 temperature=1.494 | | Etotal =109.630 grad(E)=0.310 E(BOND)=25.708 E(ANGL)=23.687 | | E(DIHE)=6.545 E(IMPR)=7.497 E(VDW )=20.969 E(ELEC)=57.669 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16621.163 E(kin)=2178.212 temperature=124.702 | | Etotal =-18799.375 grad(E)=17.946 E(BOND)=1210.795 E(ANGL)=711.008 | | E(DIHE)=2842.839 E(IMPR)=177.389 E(VDW )=1580.410 E(ELEC)=-25403.147 | | E(HARM)=0.000 E(CDIH)=12.261 E(NCS )=0.000 E(NOE )=69.070 | | 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)=-16590.651 E(kin)=2193.275 temperature=125.564 | | Etotal =-18783.926 grad(E)=17.992 E(BOND)=1199.764 E(ANGL)=727.617 | | E(DIHE)=2835.827 E(IMPR)=165.061 E(VDW )=1566.262 E(ELEC)=-25355.353 | | E(HARM)=0.000 E(CDIH)=12.061 E(NCS )=0.000 E(NOE )=64.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.074 E(kin)=13.638 temperature=0.781 | | Etotal =22.890 grad(E)=0.148 E(BOND)=20.437 E(ANGL)=11.968 | | E(DIHE)=3.082 E(IMPR)=7.371 E(VDW )=27.320 E(ELEC)=51.133 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=4.199 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16476.281 E(kin)=2214.686 temperature=126.790 | | Etotal =-18690.967 grad(E)=18.218 E(BOND)=1211.177 E(ANGL)=739.859 | | E(DIHE)=2840.415 E(IMPR)=168.755 E(VDW )=1530.631 E(ELEC)=-25261.007 | | E(HARM)=0.000 E(CDIH)=12.022 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.434 E(kin)=29.864 temperature=1.710 | | Etotal =122.117 grad(E)=0.332 E(BOND)=25.876 E(ANGL)=22.406 | | E(DIHE)=6.872 E(IMPR)=8.302 E(VDW )=43.158 E(ELEC)=108.956 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=5.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16636.283 E(kin)=2177.309 temperature=124.650 | | Etotal =-18813.592 grad(E)=17.983 E(BOND)=1203.622 E(ANGL)=744.346 | | E(DIHE)=2838.553 E(IMPR)=169.123 E(VDW )=1579.206 E(ELEC)=-25427.764 | | E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=67.197 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16633.715 E(kin)=2185.298 temperature=125.107 | | Etotal =-18819.013 grad(E)=17.911 E(BOND)=1185.662 E(ANGL)=730.321 | | E(DIHE)=2840.724 E(IMPR)=163.702 E(VDW )=1571.896 E(ELEC)=-25392.714 | | E(HARM)=0.000 E(CDIH)=12.164 E(NCS )=0.000 E(NOE )=69.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.530 E(kin)=14.591 temperature=0.835 | | Etotal =16.032 grad(E)=0.177 E(BOND)=21.799 E(ANGL)=10.280 | | E(DIHE)=2.330 E(IMPR)=7.194 E(VDW )=9.283 E(ELEC)=24.306 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=3.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16528.759 E(kin)=2204.890 temperature=126.229 | | Etotal =-18733.649 grad(E)=18.115 E(BOND)=1202.672 E(ANGL)=736.680 | | E(DIHE)=2840.518 E(IMPR)=167.071 E(VDW )=1544.386 E(ELEC)=-25304.909 | | E(HARM)=0.000 E(CDIH)=12.069 E(NCS )=0.000 E(NOE )=67.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.810 E(kin)=29.282 temperature=1.676 | | Etotal =116.923 grad(E)=0.324 E(BOND)=27.376 E(ANGL)=19.752 | | E(DIHE)=5.771 E(IMPR)=8.299 E(VDW )=40.606 E(ELEC)=109.390 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16688.285 E(kin)=2184.265 temperature=125.048 | | Etotal =-18872.550 grad(E)=17.670 E(BOND)=1186.885 E(ANGL)=711.573 | | E(DIHE)=2842.340 E(IMPR)=170.876 E(VDW )=1573.769 E(ELEC)=-25438.527 | | E(HARM)=0.000 E(CDIH)=12.078 E(NCS )=0.000 E(NOE )=68.455 | | 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)=-16664.494 E(kin)=2189.824 temperature=125.366 | | Etotal =-18854.317 grad(E)=17.831 E(BOND)=1192.740 E(ANGL)=726.412 | | E(DIHE)=2840.544 E(IMPR)=166.264 E(VDW )=1588.300 E(ELEC)=-25448.349 | | E(HARM)=0.000 E(CDIH)=12.732 E(NCS )=0.000 E(NOE )=67.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.471 E(kin)=12.247 temperature=0.701 | | Etotal =18.960 grad(E)=0.150 E(BOND)=23.235 E(ANGL)=10.526 | | E(DIHE)=2.928 E(IMPR)=3.890 E(VDW )=15.326 E(ELEC)=24.998 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=1.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16562.693 E(kin)=2201.123 temperature=126.013 | | Etotal =-18763.816 grad(E)=18.044 E(BOND)=1200.189 E(ANGL)=734.113 | | E(DIHE)=2840.524 E(IMPR)=166.869 E(VDW )=1555.365 E(ELEC)=-25340.769 | | E(HARM)=0.000 E(CDIH)=12.235 E(NCS )=0.000 E(NOE )=67.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.620 E(kin)=26.892 temperature=1.540 | | Etotal =114.338 grad(E)=0.315 E(BOND)=26.749 E(ANGL)=18.441 | | E(DIHE)=5.208 E(IMPR)=7.454 E(VDW )=40.706 E(ELEC)=113.968 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=4.119 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.01168 0.00212 0.01647 ang. mom. [amu A/ps] : -29707.38079 85916.71711 42719.23383 kin. ener. [Kcal/mol] : 0.14436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17095.182 E(kin)=1755.096 temperature=100.478 | | Etotal =-18850.278 grad(E)=17.792 E(BOND)=1186.885 E(ANGL)=733.845 | | E(DIHE)=2842.340 E(IMPR)=170.876 E(VDW )=1573.769 E(ELEC)=-25438.527 | | E(HARM)=0.000 E(CDIH)=12.078 E(NCS )=0.000 E(NOE )=68.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17542.380 E(kin)=1736.634 temperature=99.421 | | Etotal =-19279.014 grad(E)=16.442 E(BOND)=1122.516 E(ANGL)=649.661 | | E(DIHE)=2840.832 E(IMPR)=139.062 E(VDW )=1665.900 E(ELEC)=-25772.333 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=63.447 | | 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)=-17374.874 E(kin)=1800.850 temperature=103.098 | | Etotal =-19175.723 grad(E)=16.475 E(BOND)=1123.062 E(ANGL)=650.491 | | E(DIHE)=2840.815 E(IMPR)=145.947 E(VDW )=1593.470 E(ELEC)=-25605.654 | | E(HARM)=0.000 E(CDIH)=11.265 E(NCS )=0.000 E(NOE )=64.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.010 E(kin)=29.926 temperature=1.713 | | Etotal =114.480 grad(E)=0.390 E(BOND)=15.454 E(ANGL)=24.086 | | E(DIHE)=2.305 E(IMPR)=7.502 E(VDW )=26.457 E(ELEC)=102.215 | | E(HARM)=0.000 E(CDIH)=1.040 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 755096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17613.985 E(kin)=1763.836 temperature=100.979 | | Etotal =-19377.821 grad(E)=15.787 E(BOND)=1092.795 E(ANGL)=606.632 | | E(DIHE)=2850.640 E(IMPR)=139.585 E(VDW )=1687.895 E(ELEC)=-25834.017 | | E(HARM)=0.000 E(CDIH)=9.835 E(NCS )=0.000 E(NOE )=68.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17583.653 E(kin)=1755.632 temperature=100.509 | | Etotal =-19339.285 grad(E)=16.005 E(BOND)=1095.452 E(ANGL)=619.721 | | E(DIHE)=2841.630 E(IMPR)=138.102 E(VDW )=1685.345 E(ELEC)=-25800.874 | | E(HARM)=0.000 E(CDIH)=11.999 E(NCS )=0.000 E(NOE )=69.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.274 E(kin)=11.566 temperature=0.662 | | Etotal =23.865 grad(E)=0.204 E(BOND)=16.123 E(ANGL)=13.473 | | E(DIHE)=4.298 E(IMPR)=4.883 E(VDW )=11.273 E(ELEC)=32.754 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=3.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17479.263 E(kin)=1778.241 temperature=101.803 | | Etotal =-19257.504 grad(E)=16.240 E(BOND)=1109.257 E(ANGL)=635.106 | | E(DIHE)=2841.222 E(IMPR)=142.024 E(VDW )=1639.407 E(ELEC)=-25703.264 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=67.111 | | 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)=143.287 E(kin)=32.028 temperature=1.834 | | Etotal =116.300 grad(E)=0.390 E(BOND)=20.976 E(ANGL)=24.850 | | E(DIHE)=3.472 E(IMPR)=7.446 E(VDW )=50.237 E(ELEC)=123.645 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=3.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17603.447 E(kin)=1761.113 temperature=100.823 | | Etotal =-19364.559 grad(E)=15.853 E(BOND)=1064.411 E(ANGL)=628.209 | | E(DIHE)=2831.763 E(IMPR)=142.065 E(VDW )=1616.158 E(ELEC)=-25725.308 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=65.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17605.965 E(kin)=1745.403 temperature=99.923 | | Etotal =-19351.368 grad(E)=15.943 E(BOND)=1094.843 E(ANGL)=622.813 | | E(DIHE)=2837.942 E(IMPR)=140.353 E(VDW )=1618.595 E(ELEC)=-25742.183 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=66.053 | | 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)=8.357 E(kin)=9.988 temperature=0.572 | | Etotal =11.918 grad(E)=0.114 E(BOND)=19.186 E(ANGL)=11.489 | | E(DIHE)=4.210 E(IMPR)=5.298 E(VDW )=27.296 E(ELEC)=43.427 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=3.307 | | 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)=-17521.497 E(kin)=1767.295 temperature=101.177 | | Etotal =-19288.792 grad(E)=16.141 E(BOND)=1104.452 E(ANGL)=631.008 | | E(DIHE)=2840.129 E(IMPR)=141.467 E(VDW )=1632.470 E(ELEC)=-25716.237 | | E(HARM)=0.000 E(CDIH)=11.160 E(NCS )=0.000 E(NOE )=66.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.446 E(kin)=30.932 temperature=1.771 | | Etotal =104.987 grad(E)=0.354 E(BOND)=21.499 E(ANGL)=22.119 | | E(DIHE)=4.042 E(IMPR)=6.851 E(VDW )=45.024 E(ELEC)=105.628 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=3.788 | | 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 757283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17628.944 E(kin)=1758.732 temperature=100.686 | | Etotal =-19387.676 grad(E)=15.951 E(BOND)=1096.341 E(ANGL)=607.822 | | E(DIHE)=2848.115 E(IMPR)=142.674 E(VDW )=1700.818 E(ELEC)=-25857.370 | | E(HARM)=0.000 E(CDIH)=11.615 E(NCS )=0.000 E(NOE )=62.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17614.693 E(kin)=1750.027 temperature=100.188 | | Etotal =-19364.721 grad(E)=15.927 E(BOND)=1098.663 E(ANGL)=614.918 | | E(DIHE)=2844.417 E(IMPR)=142.416 E(VDW )=1660.199 E(ELEC)=-25805.078 | | E(HARM)=0.000 E(CDIH)=11.344 E(NCS )=0.000 E(NOE )=68.401 | | 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)=8.543 E(kin)=9.673 temperature=0.554 | | Etotal =13.516 grad(E)=0.114 E(BOND)=19.208 E(ANGL)=15.070 | | E(DIHE)=6.458 E(IMPR)=4.515 E(VDW )=27.884 E(ELEC)=47.904 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17544.796 E(kin)=1762.978 temperature=100.930 | | Etotal =-19307.774 grad(E)=16.088 E(BOND)=1103.005 E(ANGL)=626.986 | | E(DIHE)=2841.201 E(IMPR)=141.704 E(VDW )=1639.402 E(ELEC)=-25738.447 | | E(HARM)=0.000 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=67.169 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.853 E(kin)=28.229 temperature=1.616 | | Etotal =96.920 grad(E)=0.325 E(BOND)=21.099 E(ANGL)=21.732 | | E(DIHE)=5.112 E(IMPR)=6.362 E(VDW )=43.115 E(ELEC)=102.086 | | E(HARM)=0.000 E(CDIH)=1.384 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.01466 0.01341 -0.02202 ang. mom. [amu A/ps] : 13596.25578 68045.53306 -33719.56296 kin. ener. [Kcal/mol] : 0.30787 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18078.631 E(kin)=1309.045 temperature=74.942 | | Etotal =-19387.676 grad(E)=15.951 E(BOND)=1096.341 E(ANGL)=607.822 | | E(DIHE)=2848.115 E(IMPR)=142.674 E(VDW )=1700.818 E(ELEC)=-25857.370 | | E(HARM)=0.000 E(CDIH)=11.615 E(NCS )=0.000 E(NOE )=62.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18514.515 E(kin)=1325.157 temperature=75.865 | | Etotal =-19839.672 grad(E)=14.088 E(BOND)=991.581 E(ANGL)=516.924 | | E(DIHE)=2839.352 E(IMPR)=123.387 E(VDW )=1658.937 E(ELEC)=-26046.998 | | E(HARM)=0.000 E(CDIH)=10.900 E(NCS )=0.000 E(NOE )=66.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18343.222 E(kin)=1363.247 temperature=78.045 | | Etotal =-19706.470 grad(E)=14.414 E(BOND)=1019.139 E(ANGL)=548.356 | | E(DIHE)=2846.225 E(IMPR)=125.573 E(VDW )=1660.484 E(ELEC)=-25983.251 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=66.282 | | 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)=132.714 E(kin)=26.478 temperature=1.516 | | Etotal =114.313 grad(E)=0.447 E(BOND)=20.924 E(ANGL)=27.418 | | E(DIHE)=5.171 E(IMPR)=5.445 E(VDW )=18.545 E(ELEC)=52.650 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=2.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18575.049 E(kin)=1317.025 temperature=75.399 | | Etotal =-19892.074 grad(E)=13.635 E(BOND)=1008.070 E(ANGL)=520.382 | | E(DIHE)=2834.373 E(IMPR)=116.832 E(VDW )=1747.377 E(ELEC)=-26195.167 | | E(HARM)=0.000 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=64.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18549.977 E(kin)=1316.764 temperature=75.384 | | Etotal =-19866.740 grad(E)=13.898 E(BOND)=995.252 E(ANGL)=527.130 | | E(DIHE)=2832.772 E(IMPR)=119.999 E(VDW )=1695.880 E(ELEC)=-26114.053 | | E(HARM)=0.000 E(CDIH)=10.121 E(NCS )=0.000 E(NOE )=66.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.400 E(kin)=12.260 temperature=0.702 | | Etotal =17.516 grad(E)=0.213 E(BOND)=10.075 E(ANGL)=9.777 | | E(DIHE)=1.905 E(IMPR)=3.514 E(VDW )=27.644 E(ELEC)=43.845 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=2.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18446.600 E(kin)=1340.005 temperature=76.715 | | Etotal =-19786.605 grad(E)=14.156 E(BOND)=1007.195 E(ANGL)=537.743 | | E(DIHE)=2839.499 E(IMPR)=122.786 E(VDW )=1678.182 E(ELEC)=-26048.652 | | E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=66.220 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.989 E(kin)=31.079 temperature=1.779 | | Etotal =114.494 grad(E)=0.435 E(BOND)=20.305 E(ANGL)=23.158 | | E(DIHE)=7.774 E(IMPR)=5.363 E(VDW )=29.450 E(ELEC)=81.391 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=2.532 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18573.213 E(kin)=1310.283 temperature=75.013 | | Etotal =-19883.497 grad(E)=13.871 E(BOND)=1003.162 E(ANGL)=520.511 | | E(DIHE)=2828.217 E(IMPR)=123.465 E(VDW )=1776.772 E(ELEC)=-26212.425 | | E(HARM)=0.000 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=65.960 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18579.392 E(kin)=1310.022 temperature=74.998 | | Etotal =-19889.414 grad(E)=13.830 E(BOND)=998.757 E(ANGL)=521.671 | | E(DIHE)=2828.545 E(IMPR)=117.728 E(VDW )=1786.774 E(ELEC)=-26221.127 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=67.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.487 E(kin)=8.076 temperature=0.462 | | Etotal =8.422 grad(E)=0.111 E(BOND)=10.381 E(ANGL)=8.203 | | E(DIHE)=3.497 E(IMPR)=3.693 E(VDW )=20.858 E(ELEC)=21.156 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=3.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18490.864 E(kin)=1330.011 temperature=76.142 | | Etotal =-19820.875 grad(E)=14.047 E(BOND)=1004.382 E(ANGL)=532.385 | | E(DIHE)=2835.848 E(IMPR)=121.100 E(VDW )=1714.379 E(ELEC)=-26106.144 | | E(HARM)=0.000 E(CDIH)=10.544 E(NCS )=0.000 E(NOE )=66.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.335 E(kin)=29.418 temperature=1.684 | | Etotal =105.412 grad(E)=0.392 E(BOND)=18.073 E(ANGL)=20.913 | | E(DIHE)=8.428 E(IMPR)=5.423 E(VDW )=57.825 E(ELEC)=105.717 | | E(HARM)=0.000 E(CDIH)=1.008 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 | ------------------------------------------------------------------------------- NBONDS: found 761594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18556.324 E(kin)=1314.937 temperature=75.279 | | Etotal =-19871.262 grad(E)=13.801 E(BOND)=999.857 E(ANGL)=537.201 | | E(DIHE)=2832.653 E(IMPR)=124.950 E(VDW )=1722.130 E(ELEC)=-26163.779 | | E(HARM)=0.000 E(CDIH)=10.161 E(NCS )=0.000 E(NOE )=65.566 | | 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)=-18564.862 E(kin)=1307.989 temperature=74.882 | | Etotal =-19872.851 grad(E)=13.858 E(BOND)=1001.069 E(ANGL)=529.856 | | E(DIHE)=2829.896 E(IMPR)=115.954 E(VDW )=1737.950 E(ELEC)=-26162.696 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=64.268 | | 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)=3.383 E(kin)=6.344 temperature=0.363 | | Etotal =6.534 grad(E)=0.075 E(BOND)=8.643 E(ANGL)=9.432 | | E(DIHE)=3.414 E(IMPR)=5.653 E(VDW )=11.883 E(ELEC)=14.842 | | E(HARM)=0.000 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=6.197 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18509.363 E(kin)=1324.506 temperature=75.827 | | Etotal =-19833.869 grad(E)=14.000 E(BOND)=1003.554 E(ANGL)=531.753 | | E(DIHE)=2834.360 E(IMPR)=119.814 E(VDW )=1720.272 E(ELEC)=-26120.282 | | E(HARM)=0.000 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=66.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.346 E(kin)=27.387 temperature=1.568 | | Etotal =94.079 grad(E)=0.351 E(BOND)=16.300 E(ANGL)=18.747 | | E(DIHE)=7.926 E(IMPR)=5.917 E(VDW )=51.451 E(ELEC)=95.062 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=4.194 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.01656 -0.00156 -0.00444 ang. mom. [amu A/ps] : 13983.65848 31367.20998 -19465.11857 kin. ener. [Kcal/mol] : 0.10380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19000.766 E(kin)=870.496 temperature=49.835 | | Etotal =-19871.262 grad(E)=13.801 E(BOND)=999.857 E(ANGL)=537.201 | | E(DIHE)=2832.653 E(IMPR)=124.950 E(VDW )=1722.130 E(ELEC)=-26163.779 | | E(HARM)=0.000 E(CDIH)=10.161 E(NCS )=0.000 E(NOE )=65.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19453.609 E(kin)=892.845 temperature=51.115 | | Etotal =-20346.454 grad(E)=11.349 E(BOND)=906.014 E(ANGL)=440.466 | | E(DIHE)=2826.767 E(IMPR)=98.035 E(VDW )=1764.197 E(ELEC)=-26451.989 | | E(HARM)=0.000 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=60.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19285.220 E(kin)=928.641 temperature=53.164 | | Etotal =-20213.862 grad(E)=11.884 E(BOND)=910.660 E(ANGL)=454.778 | | E(DIHE)=2828.853 E(IMPR)=100.555 E(VDW )=1700.546 E(ELEC)=-26282.520 | | E(HARM)=0.000 E(CDIH)=10.628 E(NCS )=0.000 E(NOE )=62.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.158 E(kin)=31.086 temperature=1.780 | | Etotal =116.064 grad(E)=0.528 E(BOND)=22.022 E(ANGL)=21.733 | | E(DIHE)=4.267 E(IMPR)=5.524 E(VDW )=27.644 E(ELEC)=86.923 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19508.729 E(kin)=887.308 temperature=50.798 | | Etotal =-20396.037 grad(E)=10.960 E(BOND)=905.963 E(ANGL)=428.859 | | E(DIHE)=2820.714 E(IMPR)=98.246 E(VDW )=1824.504 E(ELEC)=-26547.648 | | E(HARM)=0.000 E(CDIH)=10.788 E(NCS )=0.000 E(NOE )=62.536 | | 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)=-19485.108 E(kin)=879.676 temperature=50.361 | | Etotal =-20364.784 grad(E)=11.287 E(BOND)=893.835 E(ANGL)=428.090 | | E(DIHE)=2824.278 E(IMPR)=97.399 E(VDW )=1830.044 E(ELEC)=-26510.815 | | E(HARM)=0.000 E(CDIH)=9.725 E(NCS )=0.000 E(NOE )=62.660 | | 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)=13.826 E(kin)=10.930 temperature=0.626 | | Etotal =16.940 grad(E)=0.241 E(BOND)=15.706 E(ANGL)=9.955 | | E(DIHE)=2.462 E(IMPR)=4.100 E(VDW )=21.842 E(ELEC)=30.110 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19385.164 E(kin)=904.159 temperature=51.763 | | Etotal =-20289.323 grad(E)=11.585 E(BOND)=902.248 E(ANGL)=441.434 | | E(DIHE)=2826.565 E(IMPR)=98.977 E(VDW )=1765.295 E(ELEC)=-26396.667 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=62.649 | | 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)=140.595 E(kin)=33.798 temperature=1.935 | | Etotal =112.130 grad(E)=0.507 E(BOND)=20.895 E(ANGL)=21.536 | | E(DIHE)=4.167 E(IMPR)=5.114 E(VDW )=69.376 E(ELEC)=131.380 | | E(HARM)=0.000 E(CDIH)=1.127 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 763871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19520.488 E(kin)=874.209 temperature=50.048 | | Etotal =-20394.698 grad(E)=11.064 E(BOND)=894.574 E(ANGL)=408.087 | | E(DIHE)=2832.474 E(IMPR)=99.202 E(VDW )=1794.091 E(ELEC)=-26497.315 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=64.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19520.288 E(kin)=874.661 temperature=50.074 | | Etotal =-20394.949 grad(E)=11.176 E(BOND)=887.154 E(ANGL)=424.290 | | E(DIHE)=2826.982 E(IMPR)=98.738 E(VDW )=1795.830 E(ELEC)=-26500.028 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=61.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.500 E(kin)=8.510 temperature=0.487 | | Etotal =8.595 grad(E)=0.163 E(BOND)=11.069 E(ANGL)=11.013 | | E(DIHE)=2.672 E(IMPR)=3.136 E(VDW )=11.847 E(ELEC)=19.097 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=0.922 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19430.205 E(kin)=894.326 temperature=51.200 | | Etotal =-20324.531 grad(E)=11.449 E(BOND)=897.217 E(ANGL)=435.720 | | E(DIHE)=2826.704 E(IMPR)=98.897 E(VDW )=1775.474 E(ELEC)=-26431.121 | | E(HARM)=0.000 E(CDIH)=10.168 E(NCS )=0.000 E(NOE )=62.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.309 E(kin)=31.290 temperature=1.791 | | Etotal =104.336 grad(E)=0.466 E(BOND)=19.558 E(ANGL)=20.370 | | E(DIHE)=3.741 E(IMPR)=4.553 E(VDW )=58.845 E(ELEC)=118.334 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=1.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19484.453 E(kin)=860.936 temperature=49.288 | | Etotal =-20345.389 grad(E)=11.468 E(BOND)=906.918 E(ANGL)=426.264 | | E(DIHE)=2836.763 E(IMPR)=104.349 E(VDW )=1765.845 E(ELEC)=-26451.467 | | E(HARM)=0.000 E(CDIH)=8.367 E(NCS )=0.000 E(NOE )=57.573 | | 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)=-19504.593 E(kin)=868.999 temperature=49.750 | | Etotal =-20373.592 grad(E)=11.219 E(BOND)=889.141 E(ANGL)=422.597 | | E(DIHE)=2837.389 E(IMPR)=98.061 E(VDW )=1777.261 E(ELEC)=-26470.888 | | E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=63.362 | | 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)=9.445 E(kin)=5.685 temperature=0.325 | | Etotal =11.893 grad(E)=0.116 E(BOND)=12.428 E(ANGL)=9.241 | | E(DIHE)=2.704 E(IMPR)=2.994 E(VDW )=10.701 E(ELEC)=19.388 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=2.234 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19448.802 E(kin)=887.994 temperature=50.837 | | Etotal =-20336.796 grad(E)=11.391 E(BOND)=895.198 E(ANGL)=432.439 | | E(DIHE)=2829.375 E(IMPR)=98.688 E(VDW )=1775.920 E(ELEC)=-26441.063 | | E(HARM)=0.000 E(CDIH)=9.997 E(NCS )=0.000 E(NOE )=62.649 | | 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)=118.285 E(kin)=29.371 temperature=1.681 | | Etotal =93.012 grad(E)=0.420 E(BOND)=18.378 E(ANGL)=19.101 | | E(DIHE)=5.808 E(IMPR)=4.233 E(VDW )=51.247 E(ELEC)=104.368 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=1.938 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : -0.01916 0.01355 0.00522 ang. mom. [amu A/ps] : 39805.97136 63147.34530 15265.53002 kin. ener. [Kcal/mol] : 0.20239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19912.355 E(kin)=433.034 temperature=24.791 | | Etotal =-20345.389 grad(E)=11.468 E(BOND)=906.918 E(ANGL)=426.264 | | E(DIHE)=2836.763 E(IMPR)=104.349 E(VDW )=1765.845 E(ELEC)=-26451.467 | | E(HARM)=0.000 E(CDIH)=8.367 E(NCS )=0.000 E(NOE )=57.573 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20386.348 E(kin)=462.420 temperature=26.473 | | Etotal =-20848.768 grad(E)=7.851 E(BOND)=784.985 E(ANGL)=330.849 | | E(DIHE)=2825.960 E(IMPR)=76.428 E(VDW )=1828.200 E(ELEC)=-26765.725 | | E(HARM)=0.000 E(CDIH)=8.954 E(NCS )=0.000 E(NOE )=61.581 | | 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)=-20217.189 E(kin)=494.650 temperature=28.318 | | Etotal =-20711.839 grad(E)=8.643 E(BOND)=796.310 E(ANGL)=354.672 | | E(DIHE)=2831.868 E(IMPR)=81.737 E(VDW )=1770.705 E(ELEC)=-26618.100 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=61.484 | | 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)=144.170 E(kin)=34.447 temperature=1.972 | | Etotal =117.185 grad(E)=0.736 E(BOND)=21.078 E(ANGL)=22.555 | | E(DIHE)=3.799 E(IMPR)=4.819 E(VDW )=28.689 E(ELEC)=99.919 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=1.277 | | 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 766380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20447.334 E(kin)=441.135 temperature=25.255 | | Etotal =-20888.470 grad(E)=7.438 E(BOND)=793.239 E(ANGL)=325.468 | | E(DIHE)=2820.682 E(IMPR)=75.316 E(VDW )=1903.645 E(ELEC)=-26878.234 | | E(HARM)=0.000 E(CDIH)=8.871 E(NCS )=0.000 E(NOE )=62.543 | | 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)=-20424.923 E(kin)=443.492 temperature=25.390 | | Etotal =-20868.415 grad(E)=7.784 E(BOND)=779.105 E(ANGL)=329.018 | | E(DIHE)=2823.194 E(IMPR)=76.085 E(VDW )=1870.057 E(ELEC)=-26816.453 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=61.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.890 E(kin)=10.109 temperature=0.579 | | Etotal =16.143 grad(E)=0.283 E(BOND)=11.839 E(ANGL)=7.032 | | E(DIHE)=1.140 E(IMPR)=1.716 E(VDW )=23.499 E(ELEC)=38.707 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=1.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20321.056 E(kin)=469.071 temperature=26.854 | | Etotal =-20790.127 grad(E)=8.214 E(BOND)=787.708 E(ANGL)=341.845 | | E(DIHE)=2827.531 E(IMPR)=78.911 E(VDW )=1820.381 E(ELEC)=-26717.276 | | E(HARM)=0.000 E(CDIH)=9.206 E(NCS )=0.000 E(NOE )=61.568 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.969 E(kin)=36.037 temperature=2.063 | | Etotal =114.566 grad(E)=0.704 E(BOND)=19.137 E(ANGL)=21.062 | | E(DIHE)=5.165 E(IMPR)=4.590 E(VDW )=56.172 E(ELEC)=124.808 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=1.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20441.880 E(kin)=445.127 temperature=25.483 | | Etotal =-20887.007 grad(E)=7.549 E(BOND)=783.608 E(ANGL)=331.141 | | E(DIHE)=2824.043 E(IMPR)=75.387 E(VDW )=1858.900 E(ELEC)=-26827.253 | | E(HARM)=0.000 E(CDIH)=9.493 E(NCS )=0.000 E(NOE )=57.674 | | 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)=-20447.295 E(kin)=436.255 temperature=24.975 | | Etotal =-20883.550 grad(E)=7.689 E(BOND)=778.186 E(ANGL)=326.038 | | E(DIHE)=2821.067 E(IMPR)=74.438 E(VDW )=1893.876 E(ELEC)=-26847.373 | | E(HARM)=0.000 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=60.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.855 E(kin)=6.937 temperature=0.397 | | Etotal =7.619 grad(E)=0.193 E(BOND)=13.392 E(ANGL)=6.221 | | E(DIHE)=1.279 E(IMPR)=2.256 E(VDW )=16.936 E(ELEC)=19.506 | | E(HARM)=0.000 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=1.796 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20363.135 E(kin)=458.132 temperature=26.228 | | Etotal =-20821.268 grad(E)=8.039 E(BOND)=784.534 E(ANGL)=336.576 | | E(DIHE)=2825.376 E(IMPR)=77.420 E(VDW )=1844.879 E(ELEC)=-26760.642 | | E(HARM)=0.000 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=61.319 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.225 E(kin)=33.483 temperature=1.917 | | Etotal =103.485 grad(E)=0.635 E(BOND)=18.002 E(ANGL)=19.083 | | E(DIHE)=5.255 E(IMPR)=4.493 E(VDW )=58.305 E(ELEC)=119.468 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=1.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20412.395 E(kin)=420.670 temperature=24.083 | | Etotal =-20833.065 grad(E)=8.164 E(BOND)=793.288 E(ANGL)=347.448 | | E(DIHE)=2822.070 E(IMPR)=81.835 E(VDW )=1805.341 E(ELEC)=-26753.649 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=61.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20429.095 E(kin)=432.813 temperature=24.778 | | Etotal =-20861.907 grad(E)=7.770 E(BOND)=776.803 E(ANGL)=335.280 | | E(DIHE)=2821.784 E(IMPR)=75.176 E(VDW )=1813.015 E(ELEC)=-26753.626 | | E(HARM)=0.000 E(CDIH)=9.420 E(NCS )=0.000 E(NOE )=60.241 | | 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)=8.632 E(kin)=5.225 temperature=0.299 | | Etotal =10.842 grad(E)=0.154 E(BOND)=12.714 E(ANGL)=5.164 | | E(DIHE)=1.493 E(IMPR)=2.041 E(VDW )=19.011 E(ELEC)=25.607 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=1.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20379.625 E(kin)=451.802 temperature=25.865 | | Etotal =-20831.428 grad(E)=7.972 E(BOND)=782.601 E(ANGL)=336.252 | | E(DIHE)=2824.478 E(IMPR)=76.859 E(VDW )=1836.913 E(ELEC)=-26758.888 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=61.050 | | 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)=118.937 E(kin)=31.111 temperature=1.781 | | Etotal =91.493 grad(E)=0.568 E(BOND)=17.166 E(ANGL)=16.736 | | E(DIHE)=4.867 E(IMPR)=4.139 E(VDW )=53.201 E(ELEC)=104.296 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=1.487 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88377 36.47617 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20833.065 grad(E)=8.164 E(BOND)=793.288 E(ANGL)=347.448 | | E(DIHE)=2822.070 E(IMPR)=81.835 E(VDW )=1805.341 E(ELEC)=-26753.649 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=61.760 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20841.109 grad(E)=7.924 E(BOND)=789.487 E(ANGL)=343.929 | | E(DIHE)=2822.070 E(IMPR)=81.167 E(VDW )=1805.214 E(ELEC)=-26753.555 | | E(HARM)=0.000 E(CDIH)=8.846 E(NCS )=0.000 E(NOE )=61.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20902.647 grad(E)=5.880 E(BOND)=759.581 E(ANGL)=317.501 | | E(DIHE)=2822.106 E(IMPR)=76.289 E(VDW )=1804.149 E(ELEC)=-26752.709 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=61.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20971.270 grad(E)=4.129 E(BOND)=717.811 E(ANGL)=293.142 | | E(DIHE)=2822.550 E(IMPR)=73.286 E(VDW )=1802.007 E(ELEC)=-26750.483 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=60.910 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20999.333 grad(E)=5.663 E(BOND)=692.342 E(ANGL)=285.640 | | E(DIHE)=2822.676 E(IMPR)=79.055 E(VDW )=1800.438 E(ELEC)=-26749.011 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=60.447 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21000.577 grad(E)=4.643 E(BOND)=695.432 E(ANGL)=286.573 | | E(DIHE)=2822.639 E(IMPR)=73.693 E(VDW )=1800.681 E(ELEC)=-26749.261 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=60.524 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21033.063 grad(E)=2.540 E(BOND)=680.725 E(ANGL)=279.420 | | E(DIHE)=2822.484 E(IMPR)=65.351 E(VDW )=1799.042 E(ELEC)=-26748.951 | | E(HARM)=0.000 E(CDIH)=8.784 E(NCS )=0.000 E(NOE )=60.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21033.450 grad(E)=2.793 E(BOND)=680.313 E(ANGL)=279.120 | | E(DIHE)=2822.478 E(IMPR)=65.901 E(VDW )=1798.871 E(ELEC)=-26748.916 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=60.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21047.600 grad(E)=2.163 E(BOND)=676.506 E(ANGL)=276.067 | | E(DIHE)=2822.216 E(IMPR)=62.438 E(VDW )=1797.256 E(ELEC)=-26750.801 | | E(HARM)=0.000 E(CDIH)=8.872 E(NCS )=0.000 E(NOE )=59.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21048.127 grad(E)=2.588 E(BOND)=676.089 E(ANGL)=275.702 | | E(DIHE)=2822.173 E(IMPR)=63.540 E(VDW )=1796.898 E(ELEC)=-26751.243 | | E(HARM)=0.000 E(CDIH)=8.906 E(NCS )=0.000 E(NOE )=59.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21061.607 grad(E)=2.868 E(BOND)=672.418 E(ANGL)=271.726 | | E(DIHE)=2822.251 E(IMPR)=63.463 E(VDW )=1794.875 E(ELEC)=-26755.115 | | E(HARM)=0.000 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=59.601 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21061.673 grad(E)=3.076 E(BOND)=672.337 E(ANGL)=271.542 | | E(DIHE)=2822.260 E(IMPR)=64.075 E(VDW )=1794.734 E(ELEC)=-26755.404 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=59.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21079.292 grad(E)=1.841 E(BOND)=670.918 E(ANGL)=267.544 | | E(DIHE)=2822.363 E(IMPR)=59.608 E(VDW )=1792.515 E(ELEC)=-26760.848 | | E(HARM)=0.000 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=59.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21081.039 grad(E)=2.276 E(BOND)=671.966 E(ANGL)=266.837 | | E(DIHE)=2822.439 E(IMPR)=60.653 E(VDW )=1791.690 E(ELEC)=-26763.173 | | E(HARM)=0.000 E(CDIH)=9.258 E(NCS )=0.000 E(NOE )=59.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21095.443 grad(E)=1.746 E(BOND)=670.376 E(ANGL)=264.262 | | E(DIHE)=2822.073 E(IMPR)=59.773 E(VDW )=1789.526 E(ELEC)=-26769.439 | | E(HARM)=0.000 E(CDIH)=8.840 E(NCS )=0.000 E(NOE )=59.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21097.565 grad(E)=2.404 E(BOND)=671.649 E(ANGL)=264.073 | | E(DIHE)=2821.904 E(IMPR)=61.498 E(VDW )=1788.475 E(ELEC)=-26772.915 | | E(HARM)=0.000 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=59.077 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21112.852 grad(E)=3.064 E(BOND)=674.317 E(ANGL)=260.699 | | E(DIHE)=2821.581 E(IMPR)=62.691 E(VDW )=1785.558 E(ELEC)=-26785.526 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=59.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21112.937 grad(E)=2.848 E(BOND)=673.894 E(ANGL)=260.770 | | E(DIHE)=2821.597 E(IMPR)=61.920 E(VDW )=1785.726 E(ELEC)=-26784.659 | | E(HARM)=0.000 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=59.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21128.975 grad(E)=2.342 E(BOND)=676.795 E(ANGL)=258.729 | | E(DIHE)=2821.348 E(IMPR)=60.837 E(VDW )=1783.479 E(ELEC)=-26798.499 | | E(HARM)=0.000 E(CDIH)=9.163 E(NCS )=0.000 E(NOE )=59.174 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21129.004 grad(E)=2.443 E(BOND)=677.091 E(ANGL)=258.765 | | E(DIHE)=2821.339 E(IMPR)=61.144 E(VDW )=1783.402 E(ELEC)=-26799.112 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=59.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21140.004 grad(E)=2.781 E(BOND)=677.841 E(ANGL)=257.849 | | E(DIHE)=2821.406 E(IMPR)=62.058 E(VDW )=1782.037 E(ELEC)=-26809.567 | | E(HARM)=0.000 E(CDIH)=9.027 E(NCS )=0.000 E(NOE )=59.344 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21140.058 grad(E)=2.595 E(BOND)=677.617 E(ANGL)=257.832 | | E(DIHE)=2821.398 E(IMPR)=61.508 E(VDW )=1782.106 E(ELEC)=-26808.887 | | E(HARM)=0.000 E(CDIH)=9.036 E(NCS )=0.000 E(NOE )=59.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21149.775 grad(E)=1.987 E(BOND)=679.587 E(ANGL)=257.452 | | E(DIHE)=2821.337 E(IMPR)=59.968 E(VDW )=1781.043 E(ELEC)=-26817.334 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=59.492 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21149.919 grad(E)=1.751 E(BOND)=679.056 E(ANGL)=257.341 | | E(DIHE)=2821.339 E(IMPR)=59.462 E(VDW )=1781.126 E(ELEC)=-26816.427 | | E(HARM)=0.000 E(CDIH)=8.710 E(NCS )=0.000 E(NOE )=59.473 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21156.071 grad(E)=1.314 E(BOND)=678.462 E(ANGL)=256.156 | | E(DIHE)=2820.913 E(IMPR)=58.356 E(VDW )=1780.633 E(ELEC)=-26818.750 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=59.503 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21157.047 grad(E)=1.816 E(BOND)=678.777 E(ANGL)=255.863 | | E(DIHE)=2820.691 E(IMPR)=59.176 E(VDW )=1780.401 E(ELEC)=-26820.109 | | E(HARM)=0.000 E(CDIH)=8.631 E(NCS )=0.000 E(NOE )=59.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21162.826 grad(E)=2.445 E(BOND)=678.036 E(ANGL)=253.782 | | E(DIHE)=2820.339 E(IMPR)=60.546 E(VDW )=1779.957 E(ELEC)=-26823.803 | | E(HARM)=0.000 E(CDIH)=8.776 E(NCS )=0.000 E(NOE )=59.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21163.040 grad(E)=2.035 E(BOND)=677.972 E(ANGL)=253.998 | | E(DIHE)=2820.392 E(IMPR)=59.523 E(VDW )=1780.004 E(ELEC)=-26823.217 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=59.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21171.599 grad(E)=1.316 E(BOND)=676.398 E(ANGL)=252.261 | | E(DIHE)=2820.392 E(IMPR)=57.964 E(VDW )=1779.903 E(ELEC)=-26826.946 | | E(HARM)=0.000 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=59.554 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21173.517 grad(E)=1.725 E(BOND)=676.429 E(ANGL)=251.873 | | E(DIHE)=2820.444 E(IMPR)=58.892 E(VDW )=1780.001 E(ELEC)=-26829.726 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=59.579 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21182.512 grad(E)=1.206 E(BOND)=673.665 E(ANGL)=252.294 | | E(DIHE)=2820.196 E(IMPR)=57.853 E(VDW )=1780.361 E(ELEC)=-26835.331 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=59.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21182.866 grad(E)=1.438 E(BOND)=673.679 E(ANGL)=252.768 | | E(DIHE)=2820.157 E(IMPR)=58.250 E(VDW )=1780.517 E(ELEC)=-26836.683 | | E(HARM)=0.000 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=59.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21186.431 grad(E)=2.575 E(BOND)=672.275 E(ANGL)=251.921 | | E(DIHE)=2820.027 E(IMPR)=60.462 E(VDW )=1781.517 E(ELEC)=-26841.414 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=59.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21187.340 grad(E)=1.718 E(BOND)=672.253 E(ANGL)=251.915 | | E(DIHE)=2820.059 E(IMPR)=58.548 E(VDW )=1781.167 E(ELEC)=-26839.947 | | E(HARM)=0.000 E(CDIH)=8.875 E(NCS )=0.000 E(NOE )=59.791 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21191.601 grad(E)=1.491 E(BOND)=671.580 E(ANGL)=250.945 | | E(DIHE)=2820.144 E(IMPR)=58.133 E(VDW )=1782.066 E(ELEC)=-26843.455 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=59.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21191.611 grad(E)=1.421 E(BOND)=671.574 E(ANGL)=250.960 | | E(DIHE)=2820.139 E(IMPR)=58.022 E(VDW )=1782.022 E(ELEC)=-26843.296 | | E(HARM)=0.000 E(CDIH)=9.092 E(NCS )=0.000 E(NOE )=59.877 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21196.262 grad(E)=1.085 E(BOND)=670.928 E(ANGL)=250.084 | | E(DIHE)=2820.192 E(IMPR)=57.280 E(VDW )=1782.917 E(ELEC)=-26846.670 | | E(HARM)=0.000 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=59.897 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21198.784 grad(E)=1.679 E(BOND)=671.273 E(ANGL)=249.648 | | E(DIHE)=2820.304 E(IMPR)=58.081 E(VDW )=1784.375 E(ELEC)=-26851.561 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=59.939 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21202.110 grad(E)=2.671 E(BOND)=673.842 E(ANGL)=249.934 | | E(DIHE)=2820.127 E(IMPR)=60.670 E(VDW )=1787.451 E(ELEC)=-26863.107 | | E(HARM)=0.000 E(CDIH)=9.038 E(NCS )=0.000 E(NOE )=59.935 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21203.455 grad(E)=1.636 E(BOND)=672.562 E(ANGL)=249.563 | | E(DIHE)=2820.177 E(IMPR)=58.011 E(VDW )=1786.315 E(ELEC)=-26859.087 | | E(HARM)=0.000 E(CDIH)=9.072 E(NCS )=0.000 E(NOE )=59.931 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21208.777 grad(E)=1.237 E(BOND)=674.236 E(ANGL)=249.556 | | E(DIHE)=2819.970 E(IMPR)=57.500 E(VDW )=1788.401 E(ELEC)=-26867.281 | | E(HARM)=0.000 E(CDIH)=8.978 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21209.000 grad(E)=1.491 E(BOND)=674.921 E(ANGL)=249.724 | | E(DIHE)=2819.925 E(IMPR)=57.992 E(VDW )=1788.959 E(ELEC)=-26869.328 | | E(HARM)=0.000 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=59.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21214.204 grad(E)=1.254 E(BOND)=676.183 E(ANGL)=249.557 | | E(DIHE)=2819.732 E(IMPR)=57.060 E(VDW )=1791.294 E(ELEC)=-26876.684 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=59.717 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21214.294 grad(E)=1.424 E(BOND)=676.536 E(ANGL)=249.635 | | E(DIHE)=2819.708 E(IMPR)=57.309 E(VDW )=1791.665 E(ELEC)=-26877.783 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=59.699 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21218.384 grad(E)=1.732 E(BOND)=676.817 E(ANGL)=248.664 | | E(DIHE)=2819.302 E(IMPR)=58.243 E(VDW )=1794.278 E(ELEC)=-26884.064 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=59.468 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21218.482 grad(E)=1.490 E(BOND)=676.642 E(ANGL)=248.707 | | E(DIHE)=2819.352 E(IMPR)=57.729 E(VDW )=1793.915 E(ELEC)=-26883.234 | | E(HARM)=0.000 E(CDIH)=8.909 E(NCS )=0.000 E(NOE )=59.498 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21222.407 grad(E)=1.395 E(BOND)=677.064 E(ANGL)=248.036 | | E(DIHE)=2819.114 E(IMPR)=57.409 E(VDW )=1796.466 E(ELEC)=-26888.593 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=59.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21222.422 grad(E)=1.309 E(BOND)=676.983 E(ANGL)=248.043 | | E(DIHE)=2819.128 E(IMPR)=57.279 E(VDW )=1796.308 E(ELEC)=-26888.277 | | E(HARM)=0.000 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=59.260 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21225.178 grad(E)=1.440 E(BOND)=677.416 E(ANGL)=247.862 | | E(DIHE)=2819.078 E(IMPR)=57.570 E(VDW )=1798.140 E(ELEC)=-26893.120 | | E(HARM)=0.000 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=59.075 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21225.203 grad(E)=1.311 E(BOND)=677.338 E(ANGL)=247.850 | | E(DIHE)=2819.081 E(IMPR)=57.360 E(VDW )=1797.977 E(ELEC)=-26892.704 | | E(HARM)=0.000 E(CDIH)=8.804 E(NCS )=0.000 E(NOE )=59.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21228.894 grad(E)=0.893 E(BOND)=677.603 E(ANGL)=248.061 | | E(DIHE)=2819.015 E(IMPR)=56.756 E(VDW )=1799.631 E(ELEC)=-26897.724 | | E(HARM)=0.000 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=58.956 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21229.337 grad(E)=1.165 E(BOND)=678.110 E(ANGL)=248.431 | | E(DIHE)=2818.993 E(IMPR)=57.096 E(VDW )=1800.478 E(ELEC)=-26900.160 | | E(HARM)=0.000 E(CDIH)=8.822 E(NCS )=0.000 E(NOE )=58.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21233.655 grad(E)=0.991 E(BOND)=676.541 E(ANGL)=247.993 | | E(DIHE)=2818.897 E(IMPR)=56.753 E(VDW )=1802.615 E(ELEC)=-26904.198 | | E(HARM)=0.000 E(CDIH)=8.907 E(NCS )=0.000 E(NOE )=58.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21234.163 grad(E)=1.356 E(BOND)=676.291 E(ANGL)=248.118 | | E(DIHE)=2818.866 E(IMPR)=57.209 E(VDW )=1803.699 E(ELEC)=-26906.125 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=58.816 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21234.758 grad(E)=2.522 E(BOND)=674.429 E(ANGL)=247.527 | | E(DIHE)=2818.627 E(IMPR)=59.924 E(VDW )=1807.379 E(ELEC)=-26910.535 | | E(HARM)=0.000 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=58.852 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21236.734 grad(E)=1.186 E(BOND)=674.968 E(ANGL)=247.583 | | E(DIHE)=2818.728 E(IMPR)=57.025 E(VDW )=1805.614 E(ELEC)=-26908.482 | | E(HARM)=0.000 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=58.832 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21239.477 grad(E)=0.753 E(BOND)=673.716 E(ANGL)=246.996 | | E(DIHE)=2818.573 E(IMPR)=56.549 E(VDW )=1807.191 E(ELEC)=-26910.319 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=58.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21239.984 grad(E)=0.975 E(BOND)=673.292 E(ANGL)=246.861 | | E(DIHE)=2818.486 E(IMPR)=56.813 E(VDW )=1808.254 E(ELEC)=-26911.512 | | E(HARM)=0.000 E(CDIH)=8.926 E(NCS )=0.000 E(NOE )=58.896 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21242.577 grad(E)=0.898 E(BOND)=673.645 E(ANGL)=246.843 | | E(DIHE)=2818.196 E(IMPR)=56.481 E(VDW )=1810.211 E(ELEC)=-26915.653 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=58.915 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21242.662 grad(E)=1.073 E(BOND)=673.847 E(ANGL)=246.919 | | E(DIHE)=2818.140 E(IMPR)=56.659 E(VDW )=1810.649 E(ELEC)=-26916.555 | | E(HARM)=0.000 E(CDIH)=8.758 E(NCS )=0.000 E(NOE )=58.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21244.078 grad(E)=1.811 E(BOND)=675.195 E(ANGL)=247.057 | | E(DIHE)=2817.933 E(IMPR)=57.733 E(VDW )=1813.319 E(ELEC)=-26922.889 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=58.929 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21244.483 grad(E)=1.182 E(BOND)=674.641 E(ANGL)=246.925 | | E(DIHE)=2817.996 E(IMPR)=56.764 E(VDW )=1812.449 E(ELEC)=-26920.861 | | E(HARM)=0.000 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=58.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-21247.073 grad(E)=0.741 E(BOND)=675.384 E(ANGL)=246.718 | | E(DIHE)=2817.953 E(IMPR)=56.194 E(VDW )=1814.339 E(ELEC)=-26925.247 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=58.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21247.637 grad(E)=0.949 E(BOND)=676.306 E(ANGL)=246.827 | | E(DIHE)=2817.940 E(IMPR)=56.393 E(VDW )=1815.766 E(ELEC)=-26928.457 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=58.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21250.428 grad(E)=0.672 E(BOND)=676.180 E(ANGL)=246.262 | | E(DIHE)=2817.775 E(IMPR)=55.936 E(VDW )=1818.008 E(ELEC)=-26932.180 | | E(HARM)=0.000 E(CDIH)=8.700 E(NCS )=0.000 E(NOE )=58.890 | | 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= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21250.881 grad(E)=0.911 E(BOND)=676.582 E(ANGL)=246.221 | | E(DIHE)=2817.687 E(IMPR)=56.022 E(VDW )=1819.386 E(ELEC)=-26934.394 | | E(HARM)=0.000 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=58.882 | | 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= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-21251.666 grad(E)=2.024 E(BOND)=677.709 E(ANGL)=245.738 | | E(DIHE)=2817.776 E(IMPR)=57.861 E(VDW )=1823.012 E(ELEC)=-26941.261 | | E(HARM)=0.000 E(CDIH)=8.731 E(NCS )=0.000 E(NOE )=58.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0002 ----------------------- | Etotal =-21252.601 grad(E)=1.099 E(BOND)=677.004 E(ANGL)=245.816 | | E(DIHE)=2817.734 E(IMPR)=56.207 E(VDW )=1821.448 E(ELEC)=-26938.350 | | E(HARM)=0.000 E(CDIH)=8.727 E(NCS )=0.000 E(NOE )=58.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21254.768 grad(E)=0.731 E(BOND)=677.742 E(ANGL)=245.567 | | E(DIHE)=2817.871 E(IMPR)=55.926 E(VDW )=1823.632 E(ELEC)=-26942.973 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=58.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21254.925 grad(E)=0.908 E(BOND)=678.173 E(ANGL)=245.585 | | E(DIHE)=2817.923 E(IMPR)=56.123 E(VDW )=1824.414 E(ELEC)=-26944.591 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=58.706 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21257.083 grad(E)=0.708 E(BOND)=678.356 E(ANGL)=245.365 | | E(DIHE)=2818.000 E(IMPR)=55.943 E(VDW )=1826.566 E(ELEC)=-26948.777 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=58.653 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21257.407 grad(E)=0.982 E(BOND)=678.695 E(ANGL)=245.397 | | E(DIHE)=2818.049 E(IMPR)=56.299 E(VDW )=1827.812 E(ELEC)=-26951.139 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=58.625 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21258.994 grad(E)=1.467 E(BOND)=678.557 E(ANGL)=245.042 | | E(DIHE)=2817.877 E(IMPR)=56.917 E(VDW )=1831.301 E(ELEC)=-26956.184 | | E(HARM)=0.000 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=58.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21259.231 grad(E)=1.046 E(BOND)=678.473 E(ANGL)=245.046 | | E(DIHE)=2817.919 E(IMPR)=56.333 E(VDW )=1830.360 E(ELEC)=-26954.849 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=58.617 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21260.997 grad(E)=0.956 E(BOND)=677.873 E(ANGL)=244.572 | | E(DIHE)=2817.615 E(IMPR)=56.606 E(VDW )=1832.946 E(ELEC)=-26958.036 | | E(HARM)=0.000 E(CDIH)=8.754 E(NCS )=0.000 E(NOE )=58.673 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21260.999 grad(E)=0.926 E(BOND)=677.882 E(ANGL)=244.579 | | E(DIHE)=2817.624 E(IMPR)=56.561 E(VDW )=1832.865 E(ELEC)=-26957.938 | | E(HARM)=0.000 E(CDIH)=8.758 E(NCS )=0.000 E(NOE )=58.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21262.798 grad(E)=0.692 E(BOND)=677.309 E(ANGL)=244.192 | | E(DIHE)=2817.504 E(IMPR)=56.479 E(VDW )=1834.798 E(ELEC)=-26960.486 | | E(HARM)=0.000 E(CDIH)=8.656 E(NCS )=0.000 E(NOE )=58.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21262.969 grad(E)=0.903 E(BOND)=677.219 E(ANGL)=244.128 | | E(DIHE)=2817.457 E(IMPR)=56.748 E(VDW )=1835.621 E(ELEC)=-26961.547 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=58.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21264.551 grad(E)=0.980 E(BOND)=677.040 E(ANGL)=244.220 | | E(DIHE)=2817.553 E(IMPR)=56.500 E(VDW )=1838.525 E(ELEC)=-26965.947 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=58.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21264.589 grad(E)=0.841 E(BOND)=677.016 E(ANGL)=244.175 | | E(DIHE)=2817.539 E(IMPR)=56.374 E(VDW )=1838.134 E(ELEC)=-26965.363 | | E(HARM)=0.000 E(CDIH)=8.614 E(NCS )=0.000 E(NOE )=58.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21266.289 grad(E)=0.630 E(BOND)=676.986 E(ANGL)=244.269 | | E(DIHE)=2817.469 E(IMPR)=56.177 E(VDW )=1840.517 E(ELEC)=-26969.458 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=59.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21266.366 grad(E)=0.764 E(BOND)=677.084 E(ANGL)=244.365 | | E(DIHE)=2817.453 E(IMPR)=56.297 E(VDW )=1841.152 E(ELEC)=-26970.532 | | E(HARM)=0.000 E(CDIH)=8.709 E(NCS )=0.000 E(NOE )=59.106 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21267.464 grad(E)=1.135 E(BOND)=677.197 E(ANGL)=244.208 | | E(DIHE)=2817.414 E(IMPR)=56.476 E(VDW )=1843.718 E(ELEC)=-26974.422 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=59.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21267.538 grad(E)=0.893 E(BOND)=677.122 E(ANGL)=244.207 | | E(DIHE)=2817.421 E(IMPR)=56.239 E(VDW )=1843.196 E(ELEC)=-26973.639 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=59.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.023 grad(E)=0.602 E(BOND)=677.285 E(ANGL)=243.715 | | E(DIHE)=2817.409 E(IMPR)=55.859 E(VDW )=1845.286 E(ELEC)=-26976.561 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=59.356 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21269.137 grad(E)=0.754 E(BOND)=677.459 E(ANGL)=243.608 | | E(DIHE)=2817.407 E(IMPR)=55.940 E(VDW )=1846.057 E(ELEC)=-26977.622 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=59.403 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.727 grad(E)=0.620 E(BOND)=677.626 E(ANGL)=242.892 | | E(DIHE)=2817.436 E(IMPR)=56.024 E(VDW )=1848.075 E(ELEC)=-26980.906 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=59.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21271.020 grad(E)=0.897 E(BOND)=677.953 E(ANGL)=242.566 | | E(DIHE)=2817.461 E(IMPR)=56.419 E(VDW )=1849.411 E(ELEC)=-26983.039 | | E(HARM)=0.000 E(CDIH)=8.650 E(NCS )=0.000 E(NOE )=59.558 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21271.488 grad(E)=1.607 E(BOND)=678.817 E(ANGL)=242.169 | | E(DIHE)=2817.423 E(IMPR)=57.707 E(VDW )=1853.110 E(ELEC)=-26989.131 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=59.675 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21272.095 grad(E)=0.833 E(BOND)=678.338 E(ANGL)=242.263 | | E(DIHE)=2817.437 E(IMPR)=56.557 E(VDW )=1851.509 E(ELEC)=-26986.520 | | E(HARM)=0.000 E(CDIH)=8.698 E(NCS )=0.000 E(NOE )=59.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21273.404 grad(E)=0.537 E(BOND)=678.580 E(ANGL)=242.118 | | E(DIHE)=2817.335 E(IMPR)=56.523 E(VDW )=1853.420 E(ELEC)=-26989.753 | | E(HARM)=0.000 E(CDIH)=8.715 E(NCS )=0.000 E(NOE )=59.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21273.667 grad(E)=0.701 E(BOND)=678.924 E(ANGL)=242.135 | | E(DIHE)=2817.269 E(IMPR)=56.816 E(VDW )=1854.763 E(ELEC)=-26991.990 | | E(HARM)=0.000 E(CDIH)=8.731 E(NCS )=0.000 E(NOE )=59.685 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21275.107 grad(E)=0.527 E(BOND)=679.251 E(ANGL)=242.086 | | E(DIHE)=2817.142 E(IMPR)=56.585 E(VDW )=1857.048 E(ELEC)=-26995.624 | | E(HARM)=0.000 E(CDIH)=8.671 E(NCS )=0.000 E(NOE )=59.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21275.246 grad(E)=0.689 E(BOND)=679.541 E(ANGL)=242.150 | | E(DIHE)=2817.093 E(IMPR)=56.692 E(VDW )=1858.028 E(ELEC)=-26997.157 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=59.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-21276.477 grad(E)=1.059 E(BOND)=679.375 E(ANGL)=241.936 | | E(DIHE)=2817.081 E(IMPR)=56.736 E(VDW )=1861.157 E(ELEC)=-27001.183 | | E(HARM)=0.000 E(CDIH)=8.595 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-21276.524 grad(E)=0.881 E(BOND)=679.344 E(ANGL)=241.932 | | E(DIHE)=2817.081 E(IMPR)=56.590 E(VDW )=1860.647 E(ELEC)=-27000.535 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=59.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21277.699 grad(E)=0.805 E(BOND)=679.097 E(ANGL)=241.884 | | E(DIHE)=2817.162 E(IMPR)=56.252 E(VDW )=1863.332 E(ELEC)=-27003.859 | | E(HARM)=0.000 E(CDIH)=8.586 E(NCS )=0.000 E(NOE )=59.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21277.707 grad(E)=0.742 E(BOND)=679.098 E(ANGL)=241.876 | | E(DIHE)=2817.155 E(IMPR)=56.216 E(VDW )=1863.130 E(ELEC)=-27003.613 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=59.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21278.955 grad(E)=0.537 E(BOND)=678.835 E(ANGL)=241.997 | | E(DIHE)=2817.172 E(IMPR)=55.878 E(VDW )=1865.004 E(ELEC)=-27006.240 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=59.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-21279.353 grad(E)=0.775 E(BOND)=678.834 E(ANGL)=242.283 | | E(DIHE)=2817.194 E(IMPR)=55.893 E(VDW )=1866.841 E(ELEC)=-27008.773 | | E(HARM)=0.000 E(CDIH)=8.537 E(NCS )=0.000 E(NOE )=59.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21279.757 grad(E)=1.506 E(BOND)=679.189 E(ANGL)=242.415 | | E(DIHE)=2817.050 E(IMPR)=57.185 E(VDW )=1870.456 E(ELEC)=-27014.380 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=59.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21280.291 grad(E)=0.791 E(BOND)=678.934 E(ANGL)=242.292 | | E(DIHE)=2817.109 E(IMPR)=56.112 E(VDW )=1868.888 E(ELEC)=-27011.973 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=59.832 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21281.472 grad(E)=0.545 E(BOND)=679.008 E(ANGL)=241.947 | | E(DIHE)=2817.010 E(IMPR)=56.308 E(VDW )=1870.898 E(ELEC)=-27014.993 | | E(HARM)=0.000 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=59.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21281.556 grad(E)=0.681 E(BOND)=679.124 E(ANGL)=241.881 | | E(DIHE)=2816.977 E(IMPR)=56.542 E(VDW )=1871.604 E(ELEC)=-27016.039 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=59.827 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21282.548 grad(E)=0.648 E(BOND)=678.806 E(ANGL)=241.431 | | E(DIHE)=2816.979 E(IMPR)=56.524 E(VDW )=1873.659 E(ELEC)=-27018.353 | | E(HARM)=0.000 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=59.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21282.551 grad(E)=0.686 E(BOND)=678.798 E(ANGL)=241.411 | | E(DIHE)=2816.979 E(IMPR)=56.558 E(VDW )=1873.782 E(ELEC)=-27018.491 | | E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=59.800 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21283.635 grad(E)=0.607 E(BOND)=678.402 E(ANGL)=241.241 | | E(DIHE)=2816.862 E(IMPR)=56.547 E(VDW )=1875.923 E(ELEC)=-27021.033 | | E(HARM)=0.000 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=59.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21283.643 grad(E)=0.663 E(BOND)=678.388 E(ANGL)=241.240 | | E(DIHE)=2816.851 E(IMPR)=56.597 E(VDW )=1876.132 E(ELEC)=-27021.278 | | E(HARM)=0.000 E(CDIH)=8.687 E(NCS )=0.000 E(NOE )=59.740 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21284.784 grad(E)=0.595 E(BOND)=678.771 E(ANGL)=241.618 | | E(DIHE)=2816.759 E(IMPR)=56.232 E(VDW )=1878.239 E(ELEC)=-27024.720 | | E(HARM)=0.000 E(CDIH)=8.658 E(NCS )=0.000 E(NOE )=59.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21284.800 grad(E)=0.668 E(BOND)=678.855 E(ANGL)=241.690 | | E(DIHE)=2816.748 E(IMPR)=56.259 E(VDW )=1878.524 E(ELEC)=-27025.179 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=59.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21285.689 grad(E)=0.969 E(BOND)=680.035 E(ANGL)=241.990 | | E(DIHE)=2816.787 E(IMPR)=56.330 E(VDW )=1880.811 E(ELEC)=-27029.761 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=59.551 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21285.739 grad(E)=0.777 E(BOND)=679.769 E(ANGL)=241.904 | | E(DIHE)=2816.779 E(IMPR)=56.182 E(VDW )=1880.378 E(ELEC)=-27028.902 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=59.569 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21286.685 grad(E)=0.618 E(BOND)=680.677 E(ANGL)=242.020 | | E(DIHE)=2816.835 E(IMPR)=55.982 E(VDW )=1882.181 E(ELEC)=-27032.425 | | E(HARM)=0.000 E(CDIH)=8.550 E(NCS )=0.000 E(NOE )=59.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21286.685 grad(E)=0.622 E(BOND)=680.684 E(ANGL)=242.022 | | E(DIHE)=2816.836 E(IMPR)=55.985 E(VDW )=1882.193 E(ELEC)=-27032.448 | | E(HARM)=0.000 E(CDIH)=8.550 E(NCS )=0.000 E(NOE )=59.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.589 grad(E)=0.488 E(BOND)=680.622 E(ANGL)=241.779 | | E(DIHE)=2816.777 E(IMPR)=55.896 E(VDW )=1883.295 E(ELEC)=-27034.011 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=59.460 | | 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= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.879 grad(E)=0.748 E(BOND)=680.736 E(ANGL)=241.663 | | E(DIHE)=2816.724 E(IMPR)=56.072 E(VDW )=1884.380 E(ELEC)=-27035.524 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=59.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21288.401 grad(E)=1.117 E(BOND)=681.038 E(ANGL)=241.380 | | E(DIHE)=2816.504 E(IMPR)=56.590 E(VDW )=1886.505 E(ELEC)=-27038.502 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=59.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21288.643 grad(E)=0.662 E(BOND)=680.864 E(ANGL)=241.437 | | E(DIHE)=2816.582 E(IMPR)=56.095 E(VDW )=1885.733 E(ELEC)=-27037.433 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=59.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21289.557 grad(E)=0.451 E(BOND)=681.071 E(ANGL)=241.346 | | E(DIHE)=2816.525 E(IMPR)=55.928 E(VDW )=1886.706 E(ELEC)=-27039.182 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=59.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-21289.906 grad(E)=0.607 E(BOND)=681.531 E(ANGL)=241.381 | | E(DIHE)=2816.466 E(IMPR)=55.996 E(VDW )=1887.801 E(ELEC)=-27041.108 | | E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=59.417 | | 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 769642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21291.103 grad(E)=0.580 E(BOND)=681.762 E(ANGL)=241.953 | | E(DIHE)=2816.545 E(IMPR)=55.761 E(VDW )=1889.440 E(ELEC)=-27044.499 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=59.400 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21291.124 grad(E)=0.661 E(BOND)=681.840 E(ANGL)=242.068 | | E(DIHE)=2816.559 E(IMPR)=55.801 E(VDW )=1889.690 E(ELEC)=-27045.004 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=59.398 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21291.911 grad(E)=1.081 E(BOND)=681.235 E(ANGL)=242.650 | | E(DIHE)=2816.484 E(IMPR)=56.009 E(VDW )=1891.581 E(ELEC)=-27047.725 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=59.337 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-21292.024 grad(E)=0.780 E(BOND)=681.330 E(ANGL)=242.457 | | E(DIHE)=2816.502 E(IMPR)=55.753 E(VDW )=1891.081 E(ELEC)=-27047.018 | | E(HARM)=0.000 E(CDIH)=8.518 E(NCS )=0.000 E(NOE )=59.352 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.924 grad(E)=0.587 E(BOND)=680.692 E(ANGL)=242.575 | | E(DIHE)=2816.370 E(IMPR)=55.625 E(VDW )=1892.545 E(ELEC)=-27048.545 | | E(HARM)=0.000 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=59.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21292.924 grad(E)=0.588 E(BOND)=680.691 E(ANGL)=242.575 | | E(DIHE)=2816.370 E(IMPR)=55.625 E(VDW )=1892.546 E(ELEC)=-27048.547 | | E(HARM)=0.000 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=59.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21293.689 grad(E)=0.435 E(BOND)=680.437 E(ANGL)=242.202 | | E(DIHE)=2816.326 E(IMPR)=55.601 E(VDW )=1893.504 E(ELEC)=-27049.503 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=59.258 | | 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= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-21293.935 grad(E)=0.640 E(BOND)=680.340 E(ANGL)=241.939 | | E(DIHE)=2816.287 E(IMPR)=55.793 E(VDW )=1894.449 E(ELEC)=-27050.430 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=59.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21294.304 grad(E)=1.093 E(BOND)=680.595 E(ANGL)=241.736 | | E(DIHE)=2816.351 E(IMPR)=56.367 E(VDW )=1896.359 E(ELEC)=-27053.290 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=59.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21294.553 grad(E)=0.620 E(BOND)=680.440 E(ANGL)=241.776 | | E(DIHE)=2816.325 E(IMPR)=55.857 E(VDW )=1895.612 E(ELEC)=-27052.182 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=59.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21295.378 grad(E)=0.418 E(BOND)=680.632 E(ANGL)=241.928 | | E(DIHE)=2816.351 E(IMPR)=55.790 E(VDW )=1896.687 E(ELEC)=-27054.362 | | E(HARM)=0.000 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=59.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21295.554 grad(E)=0.562 E(BOND)=680.911 E(ANGL)=242.130 | | E(DIHE)=2816.373 E(IMPR)=55.904 E(VDW )=1897.474 E(ELEC)=-27055.933 | | E(HARM)=0.000 E(CDIH)=8.423 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21296.412 grad(E)=0.625 E(BOND)=681.045 E(ANGL)=242.147 | | E(DIHE)=2816.268 E(IMPR)=56.110 E(VDW )=1899.022 E(ELEC)=-27058.624 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=59.155 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21296.414 grad(E)=0.653 E(BOND)=681.060 E(ANGL)=242.154 | | E(DIHE)=2816.263 E(IMPR)=56.141 E(VDW )=1899.094 E(ELEC)=-27058.749 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=59.154 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21297.268 grad(E)=0.557 E(BOND)=681.166 E(ANGL)=242.052 | | E(DIHE)=2816.278 E(IMPR)=55.812 E(VDW )=1900.761 E(ELEC)=-27060.976 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=59.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21297.268 grad(E)=0.553 E(BOND)=681.164 E(ANGL)=242.052 | | E(DIHE)=2816.278 E(IMPR)=55.811 E(VDW )=1900.749 E(ELEC)=-27060.960 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=59.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21298.055 grad(E)=0.480 E(BOND)=681.152 E(ANGL)=241.831 | | E(DIHE)=2816.331 E(IMPR)=55.757 E(VDW )=1901.894 E(ELEC)=-27062.641 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=59.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21298.128 grad(E)=0.636 E(BOND)=681.214 E(ANGL)=241.785 | | E(DIHE)=2816.354 E(IMPR)=55.861 E(VDW )=1902.369 E(ELEC)=-27063.328 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=59.245 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21298.664 grad(E)=0.883 E(BOND)=681.607 E(ANGL)=241.662 | | E(DIHE)=2816.390 E(IMPR)=56.134 E(VDW )=1903.963 E(ELEC)=-27066.147 | | E(HARM)=0.000 E(CDIH)=8.386 E(NCS )=0.000 E(NOE )=59.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21298.753 grad(E)=0.617 E(BOND)=681.458 E(ANGL)=241.669 | | E(DIHE)=2816.380 E(IMPR)=55.900 E(VDW )=1903.523 E(ELEC)=-27065.377 | | E(HARM)=0.000 E(CDIH)=8.380 E(NCS )=0.000 E(NOE )=59.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21299.458 grad(E)=0.445 E(BOND)=681.728 E(ANGL)=241.723 | | E(DIHE)=2816.337 E(IMPR)=55.827 E(VDW )=1904.627 E(ELEC)=-27067.540 | | E(HARM)=0.000 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=59.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21299.490 grad(E)=0.537 E(BOND)=681.830 E(ANGL)=241.760 | | E(DIHE)=2816.326 E(IMPR)=55.898 E(VDW )=1904.918 E(ELEC)=-27068.103 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=59.403 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21300.208 grad(E)=0.432 E(BOND)=681.911 E(ANGL)=241.949 | | E(DIHE)=2816.273 E(IMPR)=55.804 E(VDW )=1905.854 E(ELEC)=-27069.956 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=59.450 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21300.273 grad(E)=0.566 E(BOND)=682.012 E(ANGL)=242.066 | | E(DIHE)=2816.253 E(IMPR)=55.871 E(VDW )=1906.239 E(ELEC)=-27070.706 | | E(HARM)=0.000 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=59.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21300.652 grad(E)=0.924 E(BOND)=681.802 E(ANGL)=242.086 | | E(DIHE)=2816.295 E(IMPR)=56.170 E(VDW )=1907.529 E(ELEC)=-27072.453 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=59.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21300.790 grad(E)=0.577 E(BOND)=681.835 E(ANGL)=242.053 | | E(DIHE)=2816.280 E(IMPR)=55.874 E(VDW )=1907.086 E(ELEC)=-27071.860 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=59.482 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21301.510 grad(E)=0.364 E(BOND)=681.429 E(ANGL)=241.775 | | E(DIHE)=2816.337 E(IMPR)=55.841 E(VDW )=1907.935 E(ELEC)=-27072.666 | | E(HARM)=0.000 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=59.472 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21301.642 grad(E)=0.467 E(BOND)=681.281 E(ANGL)=241.671 | | E(DIHE)=2816.376 E(IMPR)=55.942 E(VDW )=1908.493 E(ELEC)=-27073.185 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=59.467 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21302.394 grad(E)=0.403 E(BOND)=681.072 E(ANGL)=241.771 | | E(DIHE)=2816.357 E(IMPR)=55.886 E(VDW )=1909.323 E(ELEC)=-27074.657 | | E(HARM)=0.000 E(CDIH)=8.409 E(NCS )=0.000 E(NOE )=59.446 | | 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= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-21302.494 grad(E)=0.562 E(BOND)=681.070 E(ANGL)=241.891 | | E(DIHE)=2816.350 E(IMPR)=55.954 E(VDW )=1909.762 E(ELEC)=-27075.420 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=59.437 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21302.521 grad(E)=1.216 E(BOND)=681.303 E(ANGL)=242.463 | | E(DIHE)=2816.283 E(IMPR)=56.628 E(VDW )=1910.875 E(ELEC)=-27077.950 | | E(HARM)=0.000 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=59.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0002 ----------------------- | Etotal =-21302.927 grad(E)=0.554 E(BOND)=681.134 E(ANGL)=242.146 | | E(DIHE)=2816.315 E(IMPR)=55.978 E(VDW )=1910.323 E(ELEC)=-27076.709 | | E(HARM)=0.000 E(CDIH)=8.456 E(NCS )=0.000 E(NOE )=59.430 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21303.524 grad(E)=0.368 E(BOND)=681.189 E(ANGL)=242.230 | | E(DIHE)=2816.318 E(IMPR)=56.000 E(VDW )=1910.791 E(ELEC)=-27077.846 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=59.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21303.646 grad(E)=0.490 E(BOND)=681.317 E(ANGL)=242.345 | | E(DIHE)=2816.323 E(IMPR)=56.146 E(VDW )=1911.124 E(ELEC)=-27078.637 | | E(HARM)=0.000 E(CDIH)=8.301 E(NCS )=0.000 E(NOE )=59.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21304.249 grad(E)=0.495 E(BOND)=681.249 E(ANGL)=241.995 | | E(DIHE)=2816.410 E(IMPR)=56.051 E(VDW )=1911.798 E(ELEC)=-27079.506 | | E(HARM)=0.000 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=59.471 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21304.253 grad(E)=0.537 E(BOND)=681.255 E(ANGL)=241.971 | | E(DIHE)=2816.418 E(IMPR)=56.071 E(VDW )=1911.859 E(ELEC)=-27079.582 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=59.474 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21304.724 grad(E)=0.651 E(BOND)=681.218 E(ANGL)=241.687 | | E(DIHE)=2816.431 E(IMPR)=56.034 E(VDW )=1912.565 E(ELEC)=-27080.550 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=59.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21304.749 grad(E)=0.522 E(BOND)=681.204 E(ANGL)=241.726 | | E(DIHE)=2816.428 E(IMPR)=55.967 E(VDW )=1912.433 E(ELEC)=-27080.373 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=59.524 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21305.330 grad(E)=0.379 E(BOND)=681.327 E(ANGL)=241.781 | | E(DIHE)=2816.361 E(IMPR)=55.793 E(VDW )=1912.947 E(ELEC)=-27081.491 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=59.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21305.368 grad(E)=0.471 E(BOND)=681.408 E(ANGL)=241.825 | | E(DIHE)=2816.341 E(IMPR)=55.814 E(VDW )=1913.117 E(ELEC)=-27081.853 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=59.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21305.891 grad(E)=0.506 E(BOND)=681.845 E(ANGL)=242.049 | | E(DIHE)=2816.325 E(IMPR)=55.787 E(VDW )=1913.665 E(ELEC)=-27083.502 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=59.639 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21305.892 grad(E)=0.525 E(BOND)=681.866 E(ANGL)=242.060 | | E(DIHE)=2816.324 E(IMPR)=55.797 E(VDW )=1913.686 E(ELEC)=-27083.563 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=59.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21306.445 grad(E)=0.446 E(BOND)=682.343 E(ANGL)=242.123 | | E(DIHE)=2816.287 E(IMPR)=55.921 E(VDW )=1914.174 E(ELEC)=-27085.213 | | E(HARM)=0.000 E(CDIH)=8.266 E(NCS )=0.000 E(NOE )=59.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21306.446 grad(E)=0.470 E(BOND)=682.378 E(ANGL)=242.131 | | E(DIHE)=2816.285 E(IMPR)=55.945 E(VDW )=1914.202 E(ELEC)=-27085.308 | | E(HARM)=0.000 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=59.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21306.943 grad(E)=0.515 E(BOND)=682.348 E(ANGL)=241.901 | | E(DIHE)=2816.220 E(IMPR)=56.018 E(VDW )=1914.559 E(ELEC)=-27085.996 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=59.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21306.950 grad(E)=0.579 E(BOND)=682.357 E(ANGL)=241.879 | | E(DIHE)=2816.212 E(IMPR)=56.062 E(VDW )=1914.607 E(ELEC)=-27086.086 | | E(HARM)=0.000 E(CDIH)=8.386 E(NCS )=0.000 E(NOE )=59.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21307.435 grad(E)=0.465 E(BOND)=682.200 E(ANGL)=241.684 | | E(DIHE)=2816.125 E(IMPR)=55.967 E(VDW )=1915.010 E(ELEC)=-27086.508 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=59.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21307.435 grad(E)=0.449 E(BOND)=682.201 E(ANGL)=241.688 | | E(DIHE)=2816.128 E(IMPR)=55.960 E(VDW )=1914.996 E(ELEC)=-27086.494 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=59.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21307.887 grad(E)=0.319 E(BOND)=682.005 E(ANGL)=241.706 | | E(DIHE)=2816.076 E(IMPR)=55.952 E(VDW )=1915.231 E(ELEC)=-27086.849 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=59.584 | | 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= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-21308.089 grad(E)=0.445 E(BOND)=681.878 E(ANGL)=241.807 | | E(DIHE)=2816.014 E(IMPR)=56.081 E(VDW )=1915.535 E(ELEC)=-27087.290 | | E(HARM)=0.000 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=59.568 | | 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= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-21308.627 grad(E)=0.570 E(BOND)=682.090 E(ANGL)=242.143 | | E(DIHE)=2816.131 E(IMPR)=55.981 E(VDW )=1915.818 E(ELEC)=-27088.634 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=59.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21308.642 grad(E)=0.485 E(BOND)=682.037 E(ANGL)=242.080 | | E(DIHE)=2816.114 E(IMPR)=55.945 E(VDW )=1915.776 E(ELEC)=-27088.443 | | E(HARM)=0.000 E(CDIH)=8.260 E(NCS )=0.000 E(NOE )=59.589 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21309.017 grad(E)=0.682 E(BOND)=682.197 E(ANGL)=242.045 | | E(DIHE)=2816.069 E(IMPR)=56.027 E(VDW )=1915.964 E(ELEC)=-27089.305 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=59.638 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21309.061 grad(E)=0.503 E(BOND)=682.133 E(ANGL)=242.036 | | E(DIHE)=2816.080 E(IMPR)=55.920 E(VDW )=1915.916 E(ELEC)=-27089.096 | | E(HARM)=0.000 E(CDIH)=8.324 E(NCS )=0.000 E(NOE )=59.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21309.560 grad(E)=0.349 E(BOND)=682.032 E(ANGL)=241.762 | | E(DIHE)=2815.973 E(IMPR)=55.851 E(VDW )=1916.069 E(ELEC)=-27089.320 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=59.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21309.579 grad(E)=0.416 E(BOND)=682.032 E(ANGL)=241.713 | | E(DIHE)=2815.949 E(IMPR)=55.889 E(VDW )=1916.108 E(ELEC)=-27089.372 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=59.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21310.072 grad(E)=0.317 E(BOND)=681.727 E(ANGL)=241.430 | | E(DIHE)=2816.012 E(IMPR)=55.826 E(VDW )=1916.206 E(ELEC)=-27089.335 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=59.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-21310.168 grad(E)=0.449 E(BOND)=681.603 E(ANGL)=241.291 | | E(DIHE)=2816.058 E(IMPR)=55.866 E(VDW )=1916.279 E(ELEC)=-27089.307 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=59.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21310.268 grad(E)=0.998 E(BOND)=681.809 E(ANGL)=241.201 | | E(DIHE)=2816.107 E(IMPR)=56.136 E(VDW )=1916.398 E(ELEC)=-27089.977 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=59.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0002 ----------------------- | Etotal =-21310.490 grad(E)=0.506 E(BOND)=681.678 E(ANGL)=241.218 | | E(DIHE)=2816.084 E(IMPR)=55.814 E(VDW )=1916.341 E(ELEC)=-27089.675 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=59.709 | | 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= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-21310.942 grad(E)=0.314 E(BOND)=681.957 E(ANGL)=241.255 | | E(DIHE)=2816.069 E(IMPR)=55.646 E(VDW )=1916.355 E(ELEC)=-27090.317 | | E(HARM)=0.000 E(CDIH)=8.372 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21311.029 grad(E)=0.399 E(BOND)=682.216 E(ANGL)=241.323 | | E(DIHE)=2816.062 E(IMPR)=55.619 E(VDW )=1916.368 E(ELEC)=-27090.744 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=59.728 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21311.463 grad(E)=0.351 E(BOND)=682.239 E(ANGL)=241.361 | | E(DIHE)=2816.085 E(IMPR)=55.575 E(VDW )=1916.378 E(ELEC)=-27091.174 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=59.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21311.508 grad(E)=0.473 E(BOND)=682.293 E(ANGL)=241.403 | | E(DIHE)=2816.097 E(IMPR)=55.625 E(VDW )=1916.385 E(ELEC)=-27091.362 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=59.714 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21311.817 grad(E)=0.588 E(BOND)=682.284 E(ANGL)=241.323 | | E(DIHE)=2816.171 E(IMPR)=55.596 E(VDW )=1916.428 E(ELEC)=-27091.559 | | E(HARM)=0.000 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=59.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21311.861 grad(E)=0.417 E(BOND)=682.263 E(ANGL)=241.330 | | E(DIHE)=2816.151 E(IMPR)=55.521 E(VDW )=1916.415 E(ELEC)=-27091.509 | | E(HARM)=0.000 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=59.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21312.250 grad(E)=0.316 E(BOND)=682.200 E(ANGL)=241.126 | | E(DIHE)=2816.176 E(IMPR)=55.504 E(VDW )=1916.394 E(ELEC)=-27091.568 | | E(HARM)=0.000 E(CDIH)=8.274 E(NCS )=0.000 E(NOE )=59.643 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21312.328 grad(E)=0.450 E(BOND)=682.209 E(ANGL)=241.021 | | E(DIHE)=2816.196 E(IMPR)=55.582 E(VDW )=1916.382 E(ELEC)=-27091.606 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=59.617 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21312.658 grad(E)=0.562 E(BOND)=682.360 E(ANGL)=240.907 | | E(DIHE)=2816.177 E(IMPR)=55.911 E(VDW )=1916.245 E(ELEC)=-27092.111 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=59.568 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21312.689 grad(E)=0.424 E(BOND)=682.306 E(ANGL)=240.921 | | E(DIHE)=2816.181 E(IMPR)=55.767 E(VDW )=1916.275 E(ELEC)=-27091.998 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=59.579 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21313.109 grad(E)=0.313 E(BOND)=682.376 E(ANGL)=241.022 | | E(DIHE)=2816.212 E(IMPR)=55.765 E(VDW )=1916.138 E(ELEC)=-27092.452 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=59.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21313.151 grad(E)=0.409 E(BOND)=682.447 E(ANGL)=241.091 | | E(DIHE)=2816.226 E(IMPR)=55.828 E(VDW )=1916.082 E(ELEC)=-27092.645 | | E(HARM)=0.000 E(CDIH)=8.272 E(NCS )=0.000 E(NOE )=59.547 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21313.468 grad(E)=0.608 E(BOND)=682.311 E(ANGL)=241.274 | | E(DIHE)=2816.221 E(IMPR)=55.914 E(VDW )=1915.910 E(ELEC)=-27092.883 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=59.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21313.491 grad(E)=0.475 E(BOND)=682.323 E(ANGL)=241.225 | | E(DIHE)=2816.222 E(IMPR)=55.839 E(VDW )=1915.945 E(ELEC)=-27092.835 | | E(HARM)=0.000 E(CDIH)=8.270 E(NCS )=0.000 E(NOE )=59.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21313.828 grad(E)=0.389 E(BOND)=682.095 E(ANGL)=241.261 | | E(DIHE)=2816.222 E(IMPR)=55.825 E(VDW )=1915.776 E(ELEC)=-27092.786 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=59.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21313.828 grad(E)=0.386 E(BOND)=682.096 E(ANGL)=241.261 | | E(DIHE)=2816.222 E(IMPR)=55.824 E(VDW )=1915.778 E(ELEC)=-27092.786 | | E(HARM)=0.000 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=59.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21314.161 grad(E)=0.265 E(BOND)=681.909 E(ANGL)=241.181 | | E(DIHE)=2816.266 E(IMPR)=55.708 E(VDW )=1915.639 E(ELEC)=-27092.645 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=59.460 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21314.275 grad(E)=0.360 E(BOND)=681.793 E(ANGL)=241.145 | | E(DIHE)=2816.313 E(IMPR)=55.685 E(VDW )=1915.502 E(ELEC)=-27092.498 | | E(HARM)=0.000 E(CDIH)=8.352 E(NCS )=0.000 E(NOE )=59.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21314.722 grad(E)=0.363 E(BOND)=681.844 E(ANGL)=241.098 | | E(DIHE)=2816.328 E(IMPR)=55.662 E(VDW )=1915.359 E(ELEC)=-27092.738 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21314.732 grad(E)=0.420 E(BOND)=681.876 E(ANGL)=241.104 | | E(DIHE)=2816.332 E(IMPR)=55.682 E(VDW )=1915.336 E(ELEC)=-27092.778 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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 | ------------------------------------------------------------------------------- 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 NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.884 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.364 E(NOE)= 6.611 NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.839 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.658 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.208 E(NOE)= 2.156 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.233 E(NOE)= 2.706 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.486 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.216 E(NOE)= 2.326 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.884 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.364 E(NOE)= 6.611 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.936 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.136 E(NOE)= 0.929 ========== 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)= 1.168 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.846 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.858 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.839 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.214 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.433 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.193 E(NOE)= 1.857 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.658 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.208 E(NOE)= 2.156 ========== 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)= 2.706 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.218 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.633 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.622 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.468 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.168 E(NOE)= 1.418 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.571 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.121 E(NOE)= 0.736 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.486 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.216 E(NOE)= 2.326 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.676 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.871 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.341 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.171 E(NOE)= 1.455 ========== spectrum 1 restraint 212 ========== set-i-atoms 92 MET HB2 set-j-atoms 93 PRO HA R= 3.970 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.532 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.262 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.892 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.182 E(NOE)= 1.651 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.929 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.470 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 668 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB1 R= 3.805 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.681 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.176 E(NOE)= 1.545 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.649 ========== 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)= 1.108 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.402 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.192 E(NOE)= 1.847 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.430 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.190 E(NOE)= 1.797 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.218 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.138 E(NOE)= 0.954 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.884 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.364 E(NOE)= 6.611 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.534 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.184 E(NOE)= 1.694 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.766 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.196 E(NOE)= 1.916 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 36 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 36 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.284414E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 105.738 Energy= 0.012 C= 1.000 Equil= 132.000 Delta= 6.262 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.860 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.860299 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.277 1.329 -0.052 0.671 250.000 ( 39 C | 40 N ) 1.268 1.329 -0.061 0.941 250.000 ( 97 N | 97 CA ) 1.396 1.458 -0.062 0.957 250.000 ( 97 CA | 97 C ) 1.475 1.525 -0.050 0.637 250.000 ( 98 N | 98 CA ) 1.398 1.458 -0.060 0.910 250.000 ( 97 C | 98 N ) 1.266 1.329 -0.063 1.007 250.000 ( 99 CA | 99 C ) 1.469 1.525 -0.056 0.782 250.000 ( 98 C | 99 N ) 1.259 1.329 -0.070 1.215 250.000 ( 104 N | 104 CA ) 1.373 1.458 -0.085 1.812 250.000 ( 105 CA | 105 C ) 1.470 1.525 -0.055 0.767 250.000 ( 105 C | 106 N ) 1.279 1.329 -0.050 0.628 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 11 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187561E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 11.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 C ) 105.805 111.140 -5.335 2.167 250.000 ( 4 CD2 | 4 NE2 | 4 HE2 ) 117.693 125.505 -7.813 0.930 50.000 ( 6 N | 6 CA | 6 C ) 105.633 111.140 -5.506 2.309 250.000 ( 31 HN | 31 N | 31 CA ) 114.108 119.237 -5.129 0.401 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.289 109.283 -5.995 0.547 50.000 ( 35 HB2 | 35 CB | 35 CG ) 114.004 108.588 5.416 0.447 50.000 ( 38 HN | 38 N | 38 CA ) 112.734 119.237 -6.502 0.644 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.466 108.724 -5.258 0.421 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.373 108.693 5.680 0.491 50.000 ( 100 N | 100 CA | 100 HA ) 102.542 108.051 -5.509 0.462 50.000 ( 104 HN | 104 N | 104 CA ) 109.857 119.237 -9.380 1.340 50.000 ( 104 CB | 104 CG | 104 HG ) 94.901 109.249 -14.348 3.135 50.000 ( 104 HG | 104 CG | 104 CD1 ) 115.446 108.128 7.318 0.816 50.000 ( 103 C | 104 N | 104 HN ) 128.806 119.249 9.557 1.391 50.000 ( 105 HN | 105 N | 105 CA ) 113.741 119.237 -5.495 0.460 50.000 ( 104 C | 105 N | 105 HN ) 124.724 119.249 5.475 0.457 50.000 ( 106 CB | 106 CG | 106 HG1 ) 102.931 108.724 -5.793 0.511 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.401 109.283 -6.882 0.721 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 119.425 125.505 -6.080 0.563 50.000 ( 123 CB | 123 CG | 123 HG ) 101.089 109.249 -8.160 1.014 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.087 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08689 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -174.028 180.000 -5.972 1.087 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) 169.551 180.000 10.449 3.326 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -172.183 180.000 -7.817 1.861 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 169.485 180.000 10.515 3.368 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.209 180.000 7.791 1.849 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -173.390 180.000 -6.610 1.331 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 173.198 180.000 6.802 1.409 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.570 180.000 -6.430 1.260 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.435 180.000 -6.565 1.313 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.679 180.000 -5.321 0.862 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.159 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15919 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 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_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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21476.650 grad(E)=2.541 E(BOND)=681.876 E(ANGL)=132.756 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1915.336 E(ELEC)=-27092.778 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4191 ----------------------- | Etotal =3038.181 grad(E)=110.020 E(BOND)=9075.601 E(ANGL)=16133.622 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=2489.160 E(ELEC)=-27546.362 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21476.751 grad(E)=2.545 E(BOND)=682.527 E(ANGL)=133.152 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1915.223 E(ELEC)=-27093.813 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21476.929 grad(E)=2.543 E(BOND)=682.605 E(ANGL)=133.027 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1915.156 E(ELEC)=-27093.876 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-21477.171 grad(E)=2.552 E(BOND)=683.049 E(ANGL)=132.714 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1914.976 E(ELEC)=-27094.070 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21477.817 grad(E)=2.543 E(BOND)=683.027 E(ANGL)=132.570 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1914.726 E(ELEC)=-27094.299 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-21478.078 grad(E)=2.543 E(BOND)=683.298 E(ANGL)=132.459 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1914.551 E(ELEC)=-27094.545 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-21478.015 grad(E)=2.582 E(BOND)=683.724 E(ANGL)=134.724 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1914.155 E(ELEC)=-27096.776 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-21478.220 grad(E)=2.546 E(BOND)=683.435 E(ANGL)=133.379 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1914.365 E(ELEC)=-27095.558 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21478.414 grad(E)=2.541 E(BOND)=681.912 E(ANGL)=133.056 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1913.991 E(ELEC)=-27093.532 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21478.445 grad(E)=2.542 E(BOND)=681.068 E(ANGL)=132.893 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1913.775 E(ELEC)=-27092.340 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-21478.645 grad(E)=2.541 E(BOND)=680.836 E(ANGL)=132.728 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1913.400 E(ELEC)=-27091.768 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 13 ------ stepsize= 0.0040 ----------------------- | Etotal =-21479.217 grad(E)=2.557 E(BOND)=679.764 E(ANGL)=131.815 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1911.225 E(ELEC)=-27088.180 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0009 ----------------------- | Etotal =-21478.888 grad(E)=2.621 E(BOND)=687.069 E(ANGL)=136.829 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1909.018 E(ELEC)=-27097.964 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21479.535 grad(E)=2.546 E(BOND)=682.646 E(ANGL)=133.607 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1910.277 E(ELEC)=-27092.225 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21479.705 grad(E)=2.540 E(BOND)=682.173 E(ANGL)=132.922 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1909.800 E(ELEC)=-27090.760 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21479.713 grad(E)=2.540 E(BOND)=682.069 E(ANGL)=132.739 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1909.668 E(ELEC)=-27090.349 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21479.803 grad(E)=2.540 E(BOND)=682.099 E(ANGL)=132.675 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1909.474 E(ELEC)=-27090.212 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 19 ------ stepsize= 0.0045 ----------------------- | Etotal =-21480.283 grad(E)=2.557 E(BOND)=682.497 E(ANGL)=132.242 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1907.786 E(ELEC)=-27088.968 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 20 ------ stepsize= 0.0013 ----------------------- | Etotal =-21480.308 grad(E)=2.568 E(BOND)=682.654 E(ANGL)=132.164 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1907.315 E(ELEC)=-27088.602 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21480.800 grad(E)=2.545 E(BOND)=684.736 E(ANGL)=132.963 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1905.388 E(ELEC)=-27090.048 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21480.814 grad(E)=2.543 E(BOND)=684.417 E(ANGL)=132.806 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1905.648 E(ELEC)=-27089.846 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-21480.936 grad(E)=2.540 E(BOND)=683.257 E(ANGL)=132.640 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1905.363 E(ELEC)=-27088.355 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21480.986 grad(E)=2.542 E(BOND)=681.961 E(ANGL)=132.458 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1905.031 E(ELEC)=-27086.595 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-21481.108 grad(E)=2.549 E(BOND)=681.315 E(ANGL)=133.618 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1904.439 E(ELEC)=-27086.639 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21481.112 grad(E)=2.546 E(BOND)=681.405 E(ANGL)=133.428 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1904.528 E(ELEC)=-27086.633 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-21481.322 grad(E)=2.542 E(BOND)=680.046 E(ANGL)=133.360 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1903.977 E(ELEC)=-27084.864 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 28 ------ stepsize= 0.0008 ----------------------- | Etotal =-21481.494 grad(E)=2.545 E(BOND)=677.465 E(ANGL)=133.274 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1902.890 E(ELEC)=-27081.283 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 29 ------ stepsize= 0.0011 ----------------------- | Etotal =-21481.954 grad(E)=2.546 E(BOND)=678.297 E(ANGL)=132.179 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1901.690 E(ELEC)=-27080.280 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-21481.987 grad(E)=2.552 E(BOND)=678.645 E(ANGL)=131.845 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1901.296 E(ELEC)=-27079.932 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 31 ------ stepsize= 0.0008 ----------------------- | Etotal =-21481.795 grad(E)=2.580 E(BOND)=687.595 E(ANGL)=135.281 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1900.148 E(ELEC)=-27090.978 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-21482.192 grad(E)=2.541 E(BOND)=682.283 E(ANGL)=133.114 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1900.800 E(ELEC)=-27084.549 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21482.255 grad(E)=2.540 E(BOND)=682.271 E(ANGL)=132.856 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1900.645 E(ELEC)=-27084.186 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21482.290 grad(E)=2.542 E(BOND)=682.292 E(ANGL)=132.492 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1900.416 E(ELEC)=-27083.650 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-21482.458 grad(E)=2.542 E(BOND)=682.213 E(ANGL)=132.433 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1899.984 E(ELEC)=-27083.247 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 36 ------ stepsize= 0.0015 ----------------------- | Etotal =-21482.640 grad(E)=2.562 E(BOND)=682.083 E(ANGL)=132.426 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1898.887 E(ELEC)=-27082.195 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21483.158 grad(E)=2.545 E(BOND)=682.150 E(ANGL)=132.773 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1897.475 E(ELEC)=-27081.716 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 0.0003 ----------------------- | Etotal =-21483.314 grad(E)=2.542 E(BOND)=682.359 E(ANGL)=133.199 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1896.225 E(ELEC)=-27081.257 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-21483.449 grad(E)=2.542 E(BOND)=680.323 E(ANGL)=132.008 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1895.803 E(ELEC)=-27077.742 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21483.449 grad(E)=2.542 E(BOND)=680.316 E(ANGL)=132.004 | | E(DIHE)=2816.332 E(IMPR)=2.112 E(VDW )=1895.801 E(ELEC)=-27077.730 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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 | ------------------------------------------------------------------------------- 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 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 770139 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 =-23736.514 grad(E)=2.357 E(BOND)=680.316 E(ANGL)=132.004 | | E(DIHE)=563.266 E(IMPR)=2.112 E(VDW )=1895.801 E(ELEC)=-27077.730 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=59.374 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23745.678 grad(E)=2.004 E(BOND)=676.964 E(ANGL)=132.946 | | E(DIHE)=563.479 E(IMPR)=2.204 E(VDW )=1894.234 E(ELEC)=-27082.032 | | E(HARM)=0.010 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=59.160 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23766.909 grad(E)=2.363 E(BOND)=675.388 E(ANGL)=143.820 | | E(DIHE)=564.669 E(IMPR)=2.830 E(VDW )=1886.778 E(ELEC)=-27103.410 | | E(HARM)=0.346 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=58.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23797.714 grad(E)=1.809 E(BOND)=665.191 E(ANGL)=158.250 | | E(DIHE)=564.865 E(IMPR)=4.717 E(VDW )=1877.530 E(ELEC)=-27126.410 | | E(HARM)=1.529 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=52.234 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23797.739 grad(E)=1.865 E(BOND)=665.484 E(ANGL)=158.860 | | E(DIHE)=564.874 E(IMPR)=4.787 E(VDW )=1877.281 E(ELEC)=-27127.076 | | E(HARM)=1.579 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=52.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23823.303 grad(E)=1.509 E(BOND)=663.047 E(ANGL)=165.548 | | E(DIHE)=565.666 E(IMPR)=7.226 E(VDW )=1865.887 E(ELEC)=-27145.318 | | E(HARM)=2.976 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=47.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-23827.728 grad(E)=2.125 E(BOND)=667.830 E(ANGL)=172.775 | | E(DIHE)=566.248 E(IMPR)=9.180 E(VDW )=1859.295 E(ELEC)=-27156.782 | | E(HARM)=4.245 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=45.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23840.186 grad(E)=2.548 E(BOND)=673.009 E(ANGL)=182.568 | | E(DIHE)=567.065 E(IMPR)=15.728 E(VDW )=1840.446 E(ELEC)=-27173.937 | | E(HARM)=8.711 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=41.095 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23846.797 grad(E)=1.457 E(BOND)=663.232 E(ANGL)=177.198 | | E(DIHE)=566.726 E(IMPR)=13.053 E(VDW )=1846.986 E(ELEC)=-27167.659 | | E(HARM)=6.796 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=42.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23859.545 grad(E)=1.084 E(BOND)=662.380 E(ANGL)=176.217 | | E(DIHE)=566.998 E(IMPR)=14.844 E(VDW )=1842.753 E(ELEC)=-27175.352 | | E(HARM)=7.973 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=41.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23862.115 grad(E)=1.509 E(BOND)=665.468 E(ANGL)=176.969 | | E(DIHE)=567.209 E(IMPR)=16.223 E(VDW )=1839.965 E(ELEC)=-27180.742 | | E(HARM)=8.950 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=40.530 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-23870.152 grad(E)=1.946 E(BOND)=667.342 E(ANGL)=177.643 | | E(DIHE)=567.946 E(IMPR)=19.698 E(VDW )=1835.708 E(ELEC)=-27193.093 | | E(HARM)=11.713 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=38.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-23872.488 grad(E)=1.243 E(BOND)=663.373 E(ANGL)=176.328 | | E(DIHE)=567.693 E(IMPR)=18.513 E(VDW )=1836.965 E(ELEC)=-27189.105 | | E(HARM)=10.724 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=39.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23882.139 grad(E)=0.980 E(BOND)=661.639 E(ANGL)=176.607 | | E(DIHE)=567.819 E(IMPR)=19.827 E(VDW )=1836.942 E(ELEC)=-27199.226 | | E(HARM)=12.037 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=38.920 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23883.620 grad(E)=1.341 E(BOND)=663.061 E(ANGL)=177.738 | | E(DIHE)=567.906 E(IMPR)=20.634 E(VDW )=1837.054 E(ELEC)=-27205.009 | | E(HARM)=12.894 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=38.691 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23890.909 grad(E)=1.499 E(BOND)=662.184 E(ANGL)=178.694 | | E(DIHE)=568.218 E(IMPR)=22.760 E(VDW )=1838.618 E(ELEC)=-27220.028 | | E(HARM)=15.591 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=38.945 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-23891.904 grad(E)=1.062 E(BOND)=660.425 E(ANGL)=177.913 | | E(DIHE)=568.131 E(IMPR)=22.183 E(VDW )=1838.142 E(ELEC)=-27216.165 | | E(HARM)=14.833 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=38.859 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-23899.085 grad(E)=0.823 E(BOND)=658.687 E(ANGL)=176.496 | | E(DIHE)=568.304 E(IMPR)=23.006 E(VDW )=1838.076 E(ELEC)=-27222.425 | | E(HARM)=16.223 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=39.173 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-23900.414 grad(E)=1.131 E(BOND)=659.516 E(ANGL)=176.365 | | E(DIHE)=568.423 E(IMPR)=23.572 E(VDW )=1838.123 E(ELEC)=-27226.440 | | E(HARM)=17.208 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=39.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23906.820 grad(E)=1.347 E(BOND)=663.445 E(ANGL)=179.548 | | E(DIHE)=568.791 E(IMPR)=25.207 E(VDW )=1836.134 E(ELEC)=-27242.858 | | E(HARM)=20.080 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=39.377 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-23907.243 grad(E)=1.052 E(BOND)=661.468 E(ANGL)=178.586 | | E(DIHE)=568.713 E(IMPR)=24.865 E(VDW )=1836.494 E(ELEC)=-27239.590 | | E(HARM)=19.468 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=39.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23914.841 grad(E)=0.831 E(BOND)=658.354 E(ANGL)=179.758 | | E(DIHE)=569.047 E(IMPR)=25.870 E(VDW )=1833.385 E(ELEC)=-27245.747 | | E(HARM)=21.651 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=39.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-23915.704 grad(E)=1.109 E(BOND)=658.451 E(ANGL)=180.997 | | E(DIHE)=569.212 E(IMPR)=26.379 E(VDW )=1832.018 E(ELEC)=-27248.642 | | E(HARM)=22.774 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=39.549 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-23922.509 grad(E)=1.276 E(BOND)=658.877 E(ANGL)=185.464 | | E(DIHE)=569.773 E(IMPR)=27.458 E(VDW )=1827.333 E(ELEC)=-27260.618 | | E(HARM)=26.213 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=39.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23922.755 grad(E)=1.068 E(BOND)=657.956 E(ANGL)=184.452 | | E(DIHE)=569.680 E(IMPR)=27.272 E(VDW )=1828.035 E(ELEC)=-27258.719 | | E(HARM)=25.626 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=39.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23928.725 grad(E)=1.053 E(BOND)=656.854 E(ANGL)=185.709 | | E(DIHE)=570.343 E(IMPR)=28.223 E(VDW )=1824.441 E(ELEC)=-27265.280 | | E(HARM)=28.490 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=39.573 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-23928.787 grad(E)=0.952 E(BOND)=656.548 E(ANGL)=185.461 | | E(DIHE)=570.280 E(IMPR)=28.129 E(VDW )=1824.755 E(ELEC)=-27264.674 | | E(HARM)=28.209 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=39.588 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23934.190 grad(E)=0.789 E(BOND)=654.964 E(ANGL)=186.977 | | E(DIHE)=570.826 E(IMPR)=28.818 E(VDW )=1822.973 E(ELEC)=-27271.317 | | E(HARM)=30.419 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=39.444 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-23934.274 grad(E)=0.887 E(BOND)=655.175 E(ANGL)=187.341 | | E(DIHE)=570.905 E(IMPR)=28.922 E(VDW )=1822.739 E(ELEC)=-27272.254 | | E(HARM)=30.750 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=39.427 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23938.512 grad(E)=0.959 E(BOND)=656.635 E(ANGL)=190.023 | | E(DIHE)=571.448 E(IMPR)=29.593 E(VDW )=1821.979 E(ELEC)=-27282.947 | | E(HARM)=32.930 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=39.071 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23938.550 grad(E)=0.875 E(BOND)=656.225 E(ANGL)=189.709 | | E(DIHE)=571.400 E(IMPR)=29.531 E(VDW )=1822.037 E(ELEC)=-27282.021 | | E(HARM)=32.732 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=39.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23942.878 grad(E)=0.732 E(BOND)=656.140 E(ANGL)=188.994 | | E(DIHE)=571.828 E(IMPR)=30.023 E(VDW )=1821.583 E(ELEC)=-27287.979 | | E(HARM)=34.543 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=38.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-23942.890 grad(E)=0.769 E(BOND)=656.273 E(ANGL)=189.008 | | E(DIHE)=571.853 E(IMPR)=30.053 E(VDW )=1821.564 E(ELEC)=-27288.310 | | E(HARM)=34.650 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=38.606 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23946.454 grad(E)=0.783 E(BOND)=657.092 E(ANGL)=189.720 | | E(DIHE)=572.224 E(IMPR)=30.324 E(VDW )=1821.290 E(ELEC)=-27294.851 | | E(HARM)=36.034 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=38.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23946.467 grad(E)=0.831 E(BOND)=657.294 E(ANGL)=189.815 | | E(DIHE)=572.249 E(IMPR)=30.344 E(VDW )=1821.278 E(ELEC)=-27295.280 | | E(HARM)=36.130 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=38.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23950.359 grad(E)=0.678 E(BOND)=656.136 E(ANGL)=190.758 | | E(DIHE)=572.593 E(IMPR)=30.861 E(VDW )=1820.582 E(ELEC)=-27300.375 | | E(HARM)=37.698 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=37.827 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23950.385 grad(E)=0.734 E(BOND)=656.225 E(ANGL)=190.918 | | E(DIHE)=572.624 E(IMPR)=30.910 E(VDW )=1820.531 E(ELEC)=-27300.825 | | E(HARM)=37.845 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=37.783 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-23953.580 grad(E)=0.729 E(BOND)=654.751 E(ANGL)=190.879 | | E(DIHE)=573.022 E(IMPR)=31.303 E(VDW )=1819.617 E(ELEC)=-27303.108 | | E(HARM)=39.147 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=37.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-23953.600 grad(E)=0.786 E(BOND)=654.784 E(ANGL)=190.932 | | E(DIHE)=573.057 E(IMPR)=31.339 E(VDW )=1819.546 E(ELEC)=-27303.306 | | E(HARM)=39.267 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=37.242 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23956.821 grad(E)=0.690 E(BOND)=654.122 E(ANGL)=191.449 | | E(DIHE)=573.586 E(IMPR)=31.685 E(VDW )=1818.307 E(ELEC)=-27306.967 | | E(HARM)=40.585 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=37.098 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23997.406 grad(E)=0.759 E(BOND)=654.122 E(ANGL)=191.449 | | E(DIHE)=573.586 E(IMPR)=31.685 E(VDW )=1818.307 E(ELEC)=-27306.967 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=37.098 | | 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= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-23995.378 grad(E)=1.851 E(BOND)=656.966 E(ANGL)=194.500 | | E(DIHE)=573.760 E(IMPR)=32.889 E(VDW )=1816.332 E(ELEC)=-27311.136 | | E(HARM)=0.076 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=37.124 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-23999.493 grad(E)=0.629 E(BOND)=653.122 E(ANGL)=192.305 | | E(DIHE)=573.654 E(IMPR)=32.179 E(VDW )=1817.468 E(ELEC)=-27308.704 | | E(HARM)=0.013 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=37.104 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24001.574 grad(E)=0.441 E(BOND)=653.199 E(ANGL)=194.023 | | E(DIHE)=573.774 E(IMPR)=32.861 E(VDW )=1816.808 E(ELEC)=-27312.556 | | E(HARM)=0.047 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=37.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24002.103 grad(E)=0.605 E(BOND)=653.933 E(ANGL)=195.733 | | E(DIHE)=573.874 E(IMPR)=33.426 E(VDW )=1816.292 E(ELEC)=-27315.687 | | E(HARM)=0.097 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=36.953 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24004.756 grad(E)=0.641 E(BOND)=653.548 E(ANGL)=198.623 | | E(DIHE)=574.195 E(IMPR)=34.995 E(VDW )=1814.288 E(ELEC)=-27320.367 | | E(HARM)=0.274 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=36.602 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24004.781 grad(E)=0.706 E(BOND)=653.651 E(ANGL)=198.995 | | E(DIHE)=574.230 E(IMPR)=35.165 E(VDW )=1814.084 E(ELEC)=-27320.862 | | E(HARM)=0.300 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=36.566 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24007.522 grad(E)=0.606 E(BOND)=652.740 E(ANGL)=203.840 | | E(DIHE)=574.724 E(IMPR)=37.126 E(VDW )=1810.809 E(ELEC)=-27326.818 | | E(HARM)=0.673 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=36.302 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-24007.525 grad(E)=0.626 E(BOND)=652.762 E(ANGL)=204.030 | | E(DIHE)=574.741 E(IMPR)=37.196 E(VDW )=1810.699 E(ELEC)=-27327.025 | | E(HARM)=0.689 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=36.293 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24010.197 grad(E)=0.539 E(BOND)=652.567 E(ANGL)=207.436 | | E(DIHE)=575.092 E(IMPR)=38.804 E(VDW )=1808.173 E(ELEC)=-27332.379 | | E(HARM)=1.134 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=36.138 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-24010.348 grad(E)=0.673 E(BOND)=652.878 E(ANGL)=208.600 | | E(DIHE)=575.200 E(IMPR)=39.299 E(VDW )=1807.439 E(ELEC)=-27333.990 | | E(HARM)=1.298 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=36.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24012.932 grad(E)=0.675 E(BOND)=651.946 E(ANGL)=210.799 | | E(DIHE)=575.739 E(IMPR)=41.323 E(VDW )=1805.052 E(ELEC)=-27338.503 | | E(HARM)=2.140 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=35.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24012.948 grad(E)=0.625 E(BOND)=651.891 E(ANGL)=210.597 | | E(DIHE)=575.699 E(IMPR)=41.173 E(VDW )=1805.219 E(ELEC)=-27338.175 | | E(HARM)=2.069 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=35.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24015.542 grad(E)=0.565 E(BOND)=652.426 E(ANGL)=213.200 | | E(DIHE)=576.040 E(IMPR)=42.569 E(VDW )=1804.589 E(ELEC)=-27345.658 | | E(HARM)=2.892 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=35.446 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24015.605 grad(E)=0.656 E(BOND)=652.762 E(ANGL)=213.763 | | E(DIHE)=576.103 E(IMPR)=42.826 E(VDW )=1804.489 E(ELEC)=-27347.014 | | E(HARM)=3.061 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=35.407 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24018.278 grad(E)=0.638 E(BOND)=652.402 E(ANGL)=215.263 | | E(DIHE)=576.501 E(IMPR)=44.054 E(VDW )=1804.865 E(ELEC)=-27353.776 | | E(HARM)=4.275 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=35.153 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24018.279 grad(E)=0.648 E(BOND)=652.420 E(ANGL)=215.298 | | E(DIHE)=576.508 E(IMPR)=44.074 E(VDW )=1804.873 E(ELEC)=-27353.889 | | E(HARM)=4.298 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=35.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24021.055 grad(E)=0.644 E(BOND)=653.268 E(ANGL)=215.373 | | E(DIHE)=576.922 E(IMPR)=44.936 E(VDW )=1806.084 E(ELEC)=-27361.277 | | E(HARM)=5.686 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=34.793 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24021.064 grad(E)=0.682 E(BOND)=653.419 E(ANGL)=215.411 | | E(DIHE)=576.948 E(IMPR)=44.990 E(VDW )=1806.164 E(ELEC)=-27361.730 | | E(HARM)=5.780 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=34.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24023.831 grad(E)=0.673 E(BOND)=653.989 E(ANGL)=215.759 | | E(DIHE)=577.345 E(IMPR)=45.587 E(VDW )=1807.087 E(ELEC)=-27368.737 | | E(HARM)=7.498 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=34.607 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24023.831 grad(E)=0.671 E(BOND)=653.979 E(ANGL)=215.755 | | E(DIHE)=577.344 E(IMPR)=45.585 E(VDW )=1807.083 E(ELEC)=-27368.709 | | E(HARM)=7.491 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=34.607 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24027.189 grad(E)=0.604 E(BOND)=652.895 E(ANGL)=215.459 | | E(DIHE)=577.794 E(IMPR)=45.951 E(VDW )=1807.205 E(ELEC)=-27373.627 | | E(HARM)=9.357 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=34.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24027.416 grad(E)=0.772 E(BOND)=653.079 E(ANGL)=215.552 | | E(DIHE)=577.950 E(IMPR)=46.086 E(VDW )=1807.281 E(ELEC)=-27375.291 | | E(HARM)=10.054 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=34.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24030.734 grad(E)=0.718 E(BOND)=653.939 E(ANGL)=217.115 | | E(DIHE)=578.648 E(IMPR)=46.383 E(VDW )=1806.369 E(ELEC)=-27383.762 | | E(HARM)=12.987 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=34.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24030.751 grad(E)=0.674 E(BOND)=653.755 E(ANGL)=216.963 | | E(DIHE)=578.601 E(IMPR)=46.360 E(VDW )=1806.420 E(ELEC)=-27383.209 | | E(HARM)=12.780 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=34.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24032.910 grad(E)=0.689 E(BOND)=653.521 E(ANGL)=217.602 | | E(DIHE)=579.194 E(IMPR)=46.613 E(VDW )=1804.633 E(ELEC)=-27386.847 | | E(HARM)=15.050 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=34.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24032.958 grad(E)=0.597 E(BOND)=653.356 E(ANGL)=217.458 | | E(DIHE)=579.118 E(IMPR)=46.577 E(VDW )=1804.852 E(ELEC)=-27386.381 | | E(HARM)=14.745 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=34.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24034.951 grad(E)=0.417 E(BOND)=652.523 E(ANGL)=218.855 | | E(DIHE)=579.573 E(IMPR)=46.781 E(VDW )=1803.377 E(ELEC)=-27389.548 | | E(HARM)=16.304 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=34.601 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24034.990 grad(E)=0.475 E(BOND)=652.559 E(ANGL)=219.147 | | E(DIHE)=579.647 E(IMPR)=46.817 E(VDW )=1803.148 E(ELEC)=-27390.060 | | E(HARM)=16.568 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=34.610 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24036.121 grad(E)=0.497 E(BOND)=651.916 E(ANGL)=220.779 | | E(DIHE)=579.937 E(IMPR)=47.112 E(VDW )=1801.724 E(ELEC)=-27392.598 | | E(HARM)=17.677 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=34.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24036.135 grad(E)=0.445 E(BOND)=651.899 E(ANGL)=220.586 | | E(DIHE)=579.907 E(IMPR)=47.081 E(VDW )=1801.866 E(ELEC)=-27392.340 | | E(HARM)=17.561 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=34.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24037.236 grad(E)=0.368 E(BOND)=651.480 E(ANGL)=221.681 | | E(DIHE)=580.203 E(IMPR)=47.414 E(VDW )=1800.620 E(ELEC)=-27394.413 | | E(HARM)=18.373 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=34.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24037.244 grad(E)=0.400 E(BOND)=651.496 E(ANGL)=221.806 | | E(DIHE)=580.231 E(IMPR)=47.446 E(VDW )=1800.504 E(ELEC)=-27394.609 | | E(HARM)=18.453 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=34.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24038.282 grad(E)=0.394 E(BOND)=651.426 E(ANGL)=222.698 | | E(DIHE)=580.495 E(IMPR)=47.761 E(VDW )=1799.624 E(ELEC)=-27396.904 | | E(HARM)=19.062 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=34.852 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24038.310 grad(E)=0.464 E(BOND)=651.521 E(ANGL)=222.911 | | E(DIHE)=580.548 E(IMPR)=47.825 E(VDW )=1799.457 E(ELEC)=-27397.353 | | E(HARM)=19.186 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=34.867 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24039.506 grad(E)=0.359 E(BOND)=650.990 E(ANGL)=223.225 | | E(DIHE)=580.816 E(IMPR)=48.280 E(VDW )=1798.427 E(ELEC)=-27398.804 | | E(HARM)=19.863 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=34.945 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24039.525 grad(E)=0.402 E(BOND)=651.000 E(ANGL)=223.306 | | E(DIHE)=580.854 E(IMPR)=48.347 E(VDW )=1798.287 E(ELEC)=-27399.009 | | E(HARM)=19.963 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=34.957 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24040.463 grad(E)=0.378 E(BOND)=651.838 E(ANGL)=222.414 | | E(DIHE)=581.074 E(IMPR)=48.778 E(VDW )=1797.639 E(ELEC)=-27400.507 | | E(HARM)=20.484 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=34.979 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24040.464 grad(E)=0.386 E(BOND)=651.869 E(ANGL)=222.398 | | E(DIHE)=581.079 E(IMPR)=48.788 E(VDW )=1797.626 E(ELEC)=-27400.540 | | E(HARM)=20.495 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=34.980 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24041.206 grad(E)=0.374 E(BOND)=652.535 E(ANGL)=221.016 | | E(DIHE)=581.222 E(IMPR)=49.208 E(VDW )=1797.490 E(ELEC)=-27401.495 | | E(HARM)=20.910 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=34.964 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17080 1.88378 36.47662 velocity [A/ps] : -0.01817 -0.00181 -0.02655 ang. mom. [amu A/ps] :-181298.38962 -36014.99915 37320.52549 kin. ener. [Kcal/mol] : 0.36364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17080 1.88378 36.47662 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22312.082 E(kin)=1750.034 temperature=100.189 | | Etotal =-24062.116 grad(E)=0.406 E(BOND)=652.535 E(ANGL)=221.016 | | E(DIHE)=581.222 E(IMPR)=49.208 E(VDW )=1797.490 E(ELEC)=-27401.495 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=34.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20296.954 E(kin)=1443.079 temperature=82.615 | | Etotal =-21740.032 grad(E)=16.406 E(BOND)=1272.458 E(ANGL)=668.979 | | E(DIHE)=600.915 E(IMPR)=76.732 E(VDW )=1785.461 E(ELEC)=-26598.049 | | E(HARM)=412.818 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=34.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21129.066 E(kin)=1416.846 temperature=81.114 | | Etotal =-22545.913 grad(E)=12.922 E(BOND)=993.601 E(ANGL)=519.205 | | E(DIHE)=589.444 E(IMPR)=62.981 E(VDW )=1826.069 E(ELEC)=-26934.088 | | E(HARM)=353.307 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=38.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=647.566 E(kin)=178.301 temperature=10.208 | | Etotal =561.087 grad(E)=2.473 E(BOND)=102.976 E(ANGL)=105.242 | | E(DIHE)=6.147 E(IMPR)=8.466 E(VDW )=40.638 E(ELEC)=292.538 | | E(HARM)=142.636 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=2.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20576.712 E(kin)=1766.946 temperature=101.157 | | Etotal =-22343.657 grad(E)=15.296 E(BOND)=991.664 E(ANGL)=631.171 | | E(DIHE)=610.677 E(IMPR)=66.859 E(VDW )=1896.225 E(ELEC)=-26965.923 | | E(HARM)=385.896 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=34.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20365.913 E(kin)=1805.341 temperature=103.355 | | Etotal =-22171.254 grad(E)=14.671 E(BOND)=1066.092 E(ANGL)=600.522 | | E(DIHE)=609.647 E(IMPR)=74.840 E(VDW )=1845.121 E(ELEC)=-26826.442 | | E(HARM)=417.333 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=36.125 | | 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)=134.920 E(kin)=147.473 temperature=8.443 | | Etotal =206.150 grad(E)=1.781 E(BOND)=97.417 E(ANGL)=75.218 | | E(DIHE)=4.014 E(IMPR)=3.281 E(VDW )=30.684 E(ELEC)=137.417 | | E(HARM)=24.718 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=4.669 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20747.490 E(kin)=1611.093 temperature=92.234 | | Etotal =-22358.583 grad(E)=13.796 E(BOND)=1029.847 E(ANGL)=559.864 | | E(DIHE)=599.546 E(IMPR)=68.910 E(VDW )=1835.595 E(ELEC)=-26880.265 | | E(HARM)=385.320 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=37.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=603.633 E(kin)=253.972 temperature=14.540 | | Etotal =462.332 grad(E)=2.325 E(BOND)=106.587 E(ANGL)=100.100 | | E(DIHE)=11.357 E(IMPR)=8.739 E(VDW )=37.246 E(ELEC)=234.793 | | E(HARM)=107.252 E(CDIH)=0.967 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 770530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20436.295 E(kin)=1769.292 temperature=101.291 | | Etotal =-22205.588 grad(E)=14.214 E(BOND)=1051.449 E(ANGL)=570.551 | | E(DIHE)=605.770 E(IMPR)=69.120 E(VDW )=1847.347 E(ELEC)=-26815.241 | | E(HARM)=415.036 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=42.656 | | 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)=-20499.068 E(kin)=1723.651 temperature=98.678 | | Etotal =-22222.719 grad(E)=14.371 E(BOND)=1056.825 E(ANGL)=583.011 | | E(DIHE)=609.829 E(IMPR)=64.032 E(VDW )=1881.778 E(ELEC)=-26873.017 | | E(HARM)=407.504 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=41.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.000 E(kin)=105.092 temperature=6.016 | | Etotal =109.403 grad(E)=1.362 E(BOND)=81.524 E(ANGL)=48.252 | | E(DIHE)=2.447 E(IMPR)=2.619 E(VDW )=18.731 E(ELEC)=46.389 | | E(HARM)=11.082 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=3.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20664.682 E(kin)=1648.613 temperature=94.382 | | Etotal =-22313.295 grad(E)=13.988 E(BOND)=1038.840 E(ANGL)=567.579 | | E(DIHE)=602.973 E(IMPR)=67.284 E(VDW )=1850.989 E(ELEC)=-26877.849 | | E(HARM)=392.715 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=38.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=507.475 E(kin)=222.481 temperature=12.737 | | Etotal =388.062 grad(E)=2.073 E(BOND)=99.755 E(ANGL)=87.035 | | E(DIHE)=10.558 E(IMPR)=7.648 E(VDW )=38.933 E(ELEC)=193.600 | | E(HARM)=88.424 E(CDIH)=1.090 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 | ------------------------------------------------------------------------------- NBONDS: found 770504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20551.808 E(kin)=1730.830 temperature=99.089 | | Etotal =-22282.639 grad(E)=14.224 E(BOND)=1030.092 E(ANGL)=575.115 | | E(DIHE)=597.797 E(IMPR)=66.582 E(VDW )=1855.784 E(ELEC)=-26862.843 | | E(HARM)=403.947 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=44.964 | | 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)=-20502.613 E(kin)=1766.876 temperature=101.153 | | Etotal =-22269.489 grad(E)=14.359 E(BOND)=1039.079 E(ANGL)=582.508 | | E(DIHE)=601.267 E(IMPR)=70.208 E(VDW )=1858.458 E(ELEC)=-26872.964 | | E(HARM)=405.758 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=40.199 | | 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)=28.173 E(kin)=70.771 temperature=4.052 | | Etotal =67.676 grad(E)=0.709 E(BOND)=66.333 E(ANGL)=24.413 | | E(DIHE)=2.695 E(IMPR)=1.937 E(VDW )=5.762 E(ELEC)=44.784 | | E(HARM)=6.499 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=2.856 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20624.165 E(kin)=1678.178 temperature=96.075 | | Etotal =-22302.344 grad(E)=14.081 E(BOND)=1038.899 E(ANGL)=571.312 | | E(DIHE)=602.547 E(IMPR)=68.015 E(VDW )=1852.856 E(ELEC)=-26876.628 | | E(HARM)=395.975 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=39.060 | | 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 200 steps ----------------------- | E(kin)+E(total)=445.277 E(kin)=202.479 temperature=11.592 | | Etotal =338.303 grad(E)=1.837 E(BOND)=92.538 E(ANGL)=76.630 | | E(DIHE)=9.272 E(IMPR)=6.813 E(VDW )=33.994 E(ELEC)=169.164 | | E(HARM)=76.855 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=3.852 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16935 1.88398 36.47812 velocity [A/ps] : 0.00238 0.01129 -0.00480 ang. mom. [amu A/ps] : 96674.77804 77816.83122 -14314.29616 kin. ener. [Kcal/mol] : 0.05466 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16935 1.88398 36.47812 velocity [A/ps] : -0.01626 -0.02852 -0.02983 ang. mom. [amu A/ps] : 16404.03778 104170.78969-136033.99020 kin. ener. [Kcal/mol] : 0.68901 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16935 1.88398 36.47812 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19184.495 E(kin)=3502.091 temperature=200.493 | | Etotal =-22686.586 grad(E)=13.834 E(BOND)=1030.092 E(ANGL)=575.115 | | E(DIHE)=597.797 E(IMPR)=66.582 E(VDW )=1855.784 E(ELEC)=-26862.843 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=44.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16652.639 E(kin)=3241.429 temperature=185.570 | | Etotal =-19894.068 grad(E)=22.923 E(BOND)=1818.998 E(ANGL)=1058.506 | | E(DIHE)=616.650 E(IMPR)=91.573 E(VDW )=1823.347 E(ELEC)=-26154.679 | | E(HARM)=785.686 E(CDIH)=10.030 E(NCS )=0.000 E(NOE )=55.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17667.415 E(kin)=3077.258 temperature=176.171 | | Etotal =-20744.673 grad(E)=20.371 E(BOND)=1496.128 E(ANGL)=911.029 | | E(DIHE)=606.859 E(IMPR)=78.063 E(VDW )=1871.170 E(ELEC)=-26462.381 | | E(HARM)=700.535 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=46.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=829.353 E(kin)=227.631 temperature=13.032 | | Etotal =702.853 grad(E)=1.857 E(BOND)=135.647 E(ANGL)=118.478 | | E(DIHE)=5.560 E(IMPR)=8.275 E(VDW )=60.045 E(ELEC)=289.985 | | E(HARM)=277.041 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=5.113 | | 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 769719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16929.494 E(kin)=3537.687 temperature=202.531 | | Etotal =-20467.182 grad(E)=22.366 E(BOND)=1569.939 E(ANGL)=1052.772 | | E(DIHE)=625.313 E(IMPR)=84.365 E(VDW )=1894.763 E(ELEC)=-26486.347 | | E(HARM)=744.555 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=38.697 | | 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)=-16709.732 E(kin)=3548.427 temperature=203.146 | | Etotal =-20258.158 grad(E)=21.937 E(BOND)=1624.650 E(ANGL)=1020.469 | | E(DIHE)=621.148 E(IMPR)=87.701 E(VDW )=1893.294 E(ELEC)=-26327.300 | | E(HARM)=765.090 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=48.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.055 E(kin)=125.754 temperature=7.199 | | Etotal =189.654 grad(E)=1.122 E(BOND)=99.461 E(ANGL)=72.288 | | E(DIHE)=2.188 E(IMPR)=1.843 E(VDW )=17.980 E(ELEC)=130.161 | | E(HARM)=18.256 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17188.573 E(kin)=3312.843 temperature=189.658 | | Etotal =-20501.416 grad(E)=21.154 E(BOND)=1560.389 E(ANGL)=965.749 | | E(DIHE)=614.004 E(IMPR)=82.882 E(VDW )=1882.232 E(ELEC)=-26394.840 | | E(HARM)=732.812 E(CDIH)=8.298 E(NCS )=0.000 E(NOE )=47.059 | | 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 100 steps ----------------------- | E(kin)+E(total)=761.925 E(kin)=298.856 temperature=17.109 | | Etotal =569.350 grad(E)=1.722 E(BOND)=135.188 E(ANGL)=112.363 | | E(DIHE)=8.300 E(IMPR)=7.691 E(VDW )=45.680 E(ELEC)=234.688 | | E(HARM)=198.958 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=5.179 | | 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 770276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16752.210 E(kin)=3468.209 temperature=198.553 | | Etotal =-20220.419 grad(E)=21.830 E(BOND)=1584.621 E(ANGL)=1022.039 | | E(DIHE)=620.867 E(IMPR)=82.758 E(VDW )=1877.126 E(ELEC)=-26231.628 | | E(HARM)=775.812 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=40.876 | | 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)=-16866.232 E(kin)=3461.068 temperature=198.144 | | Etotal =-20327.300 grad(E)=21.658 E(BOND)=1601.057 E(ANGL)=999.523 | | E(DIHE)=624.812 E(IMPR)=77.427 E(VDW )=1882.792 E(ELEC)=-26339.101 | | E(HARM)=776.129 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=41.688 | | 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)=73.600 E(kin)=100.754 temperature=5.768 | | Etotal =127.627 grad(E)=1.035 E(BOND)=91.387 E(ANGL)=59.366 | | E(DIHE)=1.957 E(IMPR)=2.929 E(VDW )=12.178 E(ELEC)=61.239 | | E(HARM)=23.802 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=3.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17081.126 E(kin)=3362.251 temperature=192.487 | | Etotal =-20443.377 grad(E)=21.322 E(BOND)=1573.945 E(ANGL)=977.007 | | E(DIHE)=617.606 E(IMPR)=81.064 E(VDW )=1882.419 E(ELEC)=-26376.261 | | E(HARM)=747.251 E(CDIH)=8.323 E(NCS )=0.000 E(NOE )=45.269 | | 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 150 steps ----------------------- | E(kin)+E(total)=641.806 E(kin)=260.403 temperature=14.908 | | Etotal =477.779 grad(E)=1.546 E(BOND)=123.835 E(ANGL)=99.223 | | E(DIHE)=8.554 E(IMPR)=6.994 E(VDW )=37.956 E(ELEC)=196.620 | | E(HARM)=164.303 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=5.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16955.964 E(kin)=3753.865 temperature=214.907 | | Etotal =-20709.829 grad(E)=20.053 E(BOND)=1456.261 E(ANGL)=881.795 | | E(DIHE)=609.995 E(IMPR)=80.425 E(VDW )=1893.334 E(ELEC)=-26428.982 | | E(HARM)=741.161 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=48.228 | | 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)=-16818.403 E(kin)=3535.220 temperature=202.390 | | Etotal =-20353.623 grad(E)=21.672 E(BOND)=1598.352 E(ANGL)=990.863 | | E(DIHE)=616.865 E(IMPR)=81.180 E(VDW )=1903.111 E(ELEC)=-26370.123 | | E(HARM)=770.288 E(CDIH)=8.249 E(NCS )=0.000 E(NOE )=47.590 | | 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)=46.657 E(kin)=88.556 temperature=5.070 | | Etotal =112.821 grad(E)=0.800 E(BOND)=86.721 E(ANGL)=45.727 | | E(DIHE)=4.077 E(IMPR)=2.341 E(VDW )=16.534 E(ELEC)=84.058 | | E(HARM)=14.709 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=2.385 | | 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)=-17015.445 E(kin)=3405.493 temperature=194.963 | | Etotal =-20420.939 grad(E)=21.409 E(BOND)=1580.047 E(ANGL)=980.471 | | E(DIHE)=617.421 E(IMPR)=81.093 E(VDW )=1887.592 E(ELEC)=-26374.726 | | E(HARM)=753.010 E(CDIH)=8.304 E(NCS )=0.000 E(NOE )=45.849 | | 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 200 steps ----------------------- | E(kin)+E(total)=567.823 E(kin)=241.718 temperature=13.838 | | Etotal =419.401 grad(E)=1.406 E(BOND)=116.160 E(ANGL)=89.122 | | E(DIHE)=7.690 E(IMPR)=6.169 E(VDW )=35.059 E(ELEC)=175.408 | | E(HARM)=142.829 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=4.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16860 1.88198 36.47744 velocity [A/ps] : -0.00800 0.00138 -0.00840 ang. mom. [amu A/ps] : -83940.44922 -75867.95609 115256.31161 kin. ener. [Kcal/mol] : 0.04777 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16860 1.88198 36.47744 velocity [A/ps] : 0.03999 -0.02092 0.01437 ang. mom. [amu A/ps] : 150654.26051 141953.11282 166782.70822 kin. ener. [Kcal/mol] : 0.78553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16860 1.88198 36.47744 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16194.618 E(kin)=5256.372 temperature=300.925 | | Etotal =-21450.990 grad(E)=19.570 E(BOND)=1456.261 E(ANGL)=881.795 | | E(DIHE)=609.995 E(IMPR)=80.425 E(VDW )=1893.334 E(ELEC)=-26428.982 | | E(HARM)=0.000 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=48.228 | | 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 769777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12940.914 E(kin)=4970.255 temperature=284.545 | | Etotal =-17911.169 grad(E)=27.699 E(BOND)=2329.901 E(ANGL)=1470.077 | | E(DIHE)=627.336 E(IMPR)=105.942 E(VDW )=1806.974 E(ELEC)=-25497.791 | | E(HARM)=1194.680 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=40.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14285.936 E(kin)=4703.255 temperature=269.259 | | Etotal =-18989.191 grad(E)=25.354 E(BOND)=1995.328 E(ANGL)=1286.367 | | E(DIHE)=618.844 E(IMPR)=94.014 E(VDW )=1890.013 E(ELEC)=-25937.656 | | E(HARM)=1003.366 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=51.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1078.698 E(kin)=275.618 temperature=15.779 | | Etotal =935.135 grad(E)=1.753 E(BOND)=160.753 E(ANGL)=145.480 | | E(DIHE)=4.413 E(IMPR)=9.451 E(VDW )=96.020 E(ELEC)=382.852 | | E(HARM)=400.547 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=7.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13193.680 E(kin)=5346.828 temperature=306.103 | | Etotal =-18540.508 grad(E)=27.235 E(BOND)=2115.926 E(ANGL)=1428.090 | | E(DIHE)=633.559 E(IMPR)=98.280 E(VDW )=1947.373 E(ELEC)=-25935.032 | | E(HARM)=1127.749 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=34.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12946.599 E(kin)=5292.958 temperature=303.019 | | Etotal =-18239.557 grad(E)=27.194 E(BOND)=2189.105 E(ANGL)=1413.514 | | E(DIHE)=631.986 E(IMPR)=101.307 E(VDW )=1893.141 E(ELEC)=-25684.448 | | E(HARM)=1157.600 E(CDIH)=10.497 E(NCS )=0.000 E(NOE )=47.740 | | 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)=123.914 E(kin)=134.254 temperature=7.686 | | Etotal =205.469 grad(E)=0.825 E(BOND)=114.862 E(ANGL)=74.237 | | E(DIHE)=2.843 E(IMPR)=3.046 E(VDW )=39.908 E(ELEC)=155.075 | | E(HARM)=23.400 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=7.189 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13616.267 E(kin)=4998.107 temperature=286.139 | | Etotal =-18614.374 grad(E)=26.274 E(BOND)=2092.217 E(ANGL)=1349.940 | | E(DIHE)=625.415 E(IMPR)=97.661 E(VDW )=1891.577 E(ELEC)=-25811.052 | | E(HARM)=1080.483 E(CDIH)=9.616 E(NCS )=0.000 E(NOE )=49.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1018.787 E(kin)=365.968 temperature=20.951 | | Etotal =773.844 grad(E)=1.650 E(BOND)=170.015 E(ANGL)=131.831 | | E(DIHE)=7.547 E(IMPR)=7.912 E(VDW )=73.544 E(ELEC)=318.340 | | E(HARM)=294.006 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=7.863 | | 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 769961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13099.540 E(kin)=5102.161 temperature=292.096 | | Etotal =-18201.700 grad(E)=27.461 E(BOND)=2156.231 E(ANGL)=1446.987 | | E(DIHE)=636.072 E(IMPR)=101.163 E(VDW )=1933.786 E(ELEC)=-25700.039 | | E(HARM)=1156.984 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=54.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13207.656 E(kin)=5217.285 temperature=298.687 | | Etotal =-18424.941 grad(E)=26.855 E(BOND)=2137.366 E(ANGL)=1389.436 | | E(DIHE)=635.758 E(IMPR)=95.135 E(VDW )=1920.322 E(ELEC)=-25809.183 | | E(HARM)=1147.815 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=46.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.135 E(kin)=107.433 temperature=6.150 | | Etotal =128.034 grad(E)=0.804 E(BOND)=104.564 E(ANGL)=63.418 | | E(DIHE)=1.614 E(IMPR)=2.619 E(VDW )=30.423 E(ELEC)=68.640 | | E(HARM)=16.094 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=7.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13480.064 E(kin)=5071.166 temperature=290.322 | | Etotal =-18551.230 grad(E)=26.468 E(BOND)=2107.266 E(ANGL)=1363.105 | | E(DIHE)=628.863 E(IMPR)=96.819 E(VDW )=1901.159 E(ELEC)=-25810.429 | | E(HARM)=1102.927 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=48.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=854.440 E(kin)=322.197 temperature=18.446 | | Etotal =642.388 grad(E)=1.451 E(BOND)=152.864 E(ANGL)=115.211 | | E(DIHE)=7.913 E(IMPR)=6.741 E(VDW )=64.015 E(ELEC)=262.929 | | E(HARM)=242.323 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=7.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13227.838 E(kin)=5525.722 temperature=316.345 | | Etotal =-18753.560 grad(E)=25.252 E(BOND)=1975.484 E(ANGL)=1273.981 | | E(DIHE)=625.442 E(IMPR)=90.631 E(VDW )=1931.257 E(ELEC)=-25796.913 | | E(HARM)=1084.777 E(CDIH)=9.606 E(NCS )=0.000 E(NOE )=52.175 | | 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)=-13113.543 E(kin)=5271.316 temperature=301.780 | | Etotal =-18384.859 grad(E)=26.885 E(BOND)=2138.018 E(ANGL)=1396.353 | | E(DIHE)=632.294 E(IMPR)=99.221 E(VDW )=1933.298 E(ELEC)=-25779.445 | | E(HARM)=1137.145 E(CDIH)=12.156 E(NCS )=0.000 E(NOE )=46.101 | | 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)=44.493 E(kin)=99.747 temperature=5.710 | | Etotal =119.291 grad(E)=0.796 E(BOND)=119.370 E(ANGL)=54.127 | | E(DIHE)=4.146 E(IMPR)=3.262 E(VDW )=24.167 E(ELEC)=97.281 | | E(HARM)=16.785 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13388.433 E(kin)=5121.204 temperature=293.186 | | Etotal =-18509.637 grad(E)=26.572 E(BOND)=2114.954 E(ANGL)=1371.417 | | E(DIHE)=629.720 E(IMPR)=97.420 E(VDW )=1909.194 E(ELEC)=-25802.683 | | E(HARM)=1111.481 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=48.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=757.122 E(kin)=296.406 temperature=16.969 | | Etotal =564.131 grad(E)=1.331 E(BOND)=145.826 E(ANGL)=104.378 | | E(DIHE)=7.312 E(IMPR)=6.150 E(VDW )=58.422 E(ELEC)=233.227 | | E(HARM)=210.547 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=7.649 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16568 1.88202 36.47842 velocity [A/ps] : -0.02618 0.01179 0.01268 ang. mom. [amu A/ps] :-163504.82182 -42247.04773-283621.85284 kin. ener. [Kcal/mol] : 0.34492 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16568 1.88202 36.47842 velocity [A/ps] : 0.00840 -0.03855 0.01211 ang. mom. [amu A/ps] :-157656.88785-116831.17792-201040.33292 kin. ener. [Kcal/mol] : 0.59631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16568 1.88202 36.47842 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12886.655 E(kin)=6951.682 temperature=397.980 | | Etotal =-19838.338 grad(E)=24.731 E(BOND)=1975.484 E(ANGL)=1273.981 | | E(DIHE)=625.442 E(IMPR)=90.631 E(VDW )=1931.257 E(ELEC)=-25796.913 | | E(HARM)=0.000 E(CDIH)=9.606 E(NCS )=0.000 E(NOE )=52.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9104.128 E(kin)=6727.337 temperature=385.137 | | Etotal =-15831.465 grad(E)=31.737 E(BOND)=2845.633 E(ANGL)=1847.768 | | E(DIHE)=647.145 E(IMPR)=112.542 E(VDW )=1758.270 E(ELEC)=-24770.033 | | E(HARM)=1643.528 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=71.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10731.907 E(kin)=6362.545 temperature=364.252 | | Etotal =-17094.452 grad(E)=29.470 E(BOND)=2521.556 E(ANGL)=1661.234 | | E(DIHE)=635.445 E(IMPR)=98.982 E(VDW )=1918.075 E(ELEC)=-25320.829 | | E(HARM)=1325.854 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=52.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1259.228 E(kin)=286.027 temperature=16.375 | | Etotal =1120.666 grad(E)=1.575 E(BOND)=197.320 E(ANGL)=152.523 | | E(DIHE)=7.470 E(IMPR)=7.449 E(VDW )=103.420 E(ELEC)=384.529 | | E(HARM)=550.869 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=8.522 | | 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 768406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9328.142 E(kin)=7019.176 temperature=401.844 | | Etotal =-16347.318 grad(E)=31.832 E(BOND)=2762.856 E(ANGL)=1893.369 | | E(DIHE)=647.069 E(IMPR)=105.135 E(VDW )=1929.598 E(ELEC)=-25222.980 | | E(HARM)=1481.621 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=50.856 | | 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)=-9086.463 E(kin)=7034.029 temperature=402.694 | | Etotal =-16120.492 grad(E)=31.366 E(BOND)=2741.915 E(ANGL)=1843.246 | | E(DIHE)=649.689 E(IMPR)=108.967 E(VDW )=1814.298 E(ELEC)=-24872.290 | | E(HARM)=1525.423 E(CDIH)=15.750 E(NCS )=0.000 E(NOE )=52.510 | | 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)=116.414 E(kin)=125.771 temperature=7.200 | | Etotal =195.586 grad(E)=0.761 E(BOND)=97.832 E(ANGL)=67.813 | | E(DIHE)=3.968 E(IMPR)=1.767 E(VDW )=59.912 E(ELEC)=191.335 | | E(HARM)=40.914 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=6.802 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9909.185 E(kin)=6698.287 temperature=383.473 | | Etotal =-16607.472 grad(E)=30.418 E(BOND)=2631.736 E(ANGL)=1752.240 | | E(DIHE)=642.567 E(IMPR)=103.974 E(VDW )=1866.187 E(ELEC)=-25096.559 | | E(HARM)=1425.638 E(CDIH)=14.368 E(NCS )=0.000 E(NOE )=52.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1215.103 E(kin)=401.918 temperature=23.010 | | Etotal =940.331 grad(E)=1.559 E(BOND)=190.769 E(ANGL)=149.040 | | E(DIHE)=9.300 E(IMPR)=7.364 E(VDW )=99.172 E(ELEC)=377.535 | | E(HARM)=403.140 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=7.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9275.303 E(kin)=6852.874 temperature=392.323 | | Etotal =-16128.177 grad(E)=31.548 E(BOND)=2819.276 E(ANGL)=1827.124 | | E(DIHE)=649.873 E(IMPR)=104.179 E(VDW )=1955.178 E(ELEC)=-25039.420 | | E(HARM)=1492.472 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=53.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9391.471 E(kin)=6971.337 temperature=399.105 | | Etotal =-16362.807 grad(E)=31.022 E(BOND)=2723.462 E(ANGL)=1772.451 | | E(DIHE)=649.585 E(IMPR)=102.016 E(VDW )=1962.846 E(ELEC)=-25136.531 | | E(HARM)=1491.375 E(CDIH)=12.520 E(NCS )=0.000 E(NOE )=59.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.515 E(kin)=100.630 temperature=5.761 | | Etotal =122.937 grad(E)=0.702 E(BOND)=97.049 E(ANGL)=64.979 | | E(DIHE)=3.377 E(IMPR)=2.245 E(VDW )=12.564 E(ELEC)=95.853 | | E(HARM)=10.605 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=6.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9736.614 E(kin)=6789.304 temperature=388.684 | | Etotal =-16525.917 grad(E)=30.619 E(BOND)=2662.311 E(ANGL)=1758.977 | | E(DIHE)=644.906 E(IMPR)=103.321 E(VDW )=1898.406 E(ELEC)=-25109.883 | | E(HARM)=1447.551 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=54.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1022.171 E(kin)=357.261 temperature=20.453 | | Etotal =779.629 grad(E)=1.366 E(BOND)=171.088 E(ANGL)=127.698 | | E(DIHE)=8.509 E(IMPR)=6.220 E(VDW )=93.196 E(ELEC)=313.750 | | E(HARM)=330.675 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=7.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9400.341 E(kin)=7303.882 temperature=418.143 | | Etotal =-16704.223 grad(E)=29.306 E(BOND)=2450.552 E(ANGL)=1716.019 | | E(DIHE)=642.615 E(IMPR)=111.550 E(VDW )=1898.047 E(ELEC)=-25005.339 | | E(HARM)=1417.156 E(CDIH)=15.528 E(NCS )=0.000 E(NOE )=49.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9310.304 E(kin)=7017.594 temperature=401.754 | | Etotal =-16327.898 grad(E)=31.036 E(BOND)=2701.898 E(ANGL)=1803.720 | | E(DIHE)=646.157 E(IMPR)=109.364 E(VDW )=1904.459 E(ELEC)=-25052.504 | | E(HARM)=1494.122 E(CDIH)=13.151 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.994 E(kin)=98.973 temperature=5.666 | | Etotal =112.814 grad(E)=0.781 E(BOND)=106.812 E(ANGL)=60.997 | | E(DIHE)=2.585 E(IMPR)=3.747 E(VDW )=28.206 E(ELEC)=86.209 | | E(HARM)=27.831 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=3.697 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9630.036 E(kin)=6846.376 temperature=391.951 | | Etotal =-16476.412 grad(E)=30.723 E(BOND)=2672.208 E(ANGL)=1770.163 | | E(DIHE)=645.219 E(IMPR)=104.832 E(VDW )=1899.920 E(ELEC)=-25095.538 | | E(HARM)=1459.193 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=53.990 | | 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 200 steps ----------------------- | E(kin)+E(total)=904.479 E(kin)=328.553 temperature=18.810 | | Etotal =682.935 grad(E)=1.258 E(BOND)=158.427 E(ANGL)=116.343 | | E(DIHE)=7.501 E(IMPR)=6.275 E(VDW )=81.975 E(ELEC)=276.233 | | E(HARM)=287.419 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=7.244 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16611 1.88406 36.47695 velocity [A/ps] : 0.00401 -0.03840 0.04211 ang. mom. [amu A/ps] : 79992.40714 -36457.18807 9632.33826 kin. ener. [Kcal/mol] : 1.14296 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16611 1.88406 36.47695 velocity [A/ps] : 0.00793 0.02063 0.01809 ang. mom. [amu A/ps] : 298601.32422-331603.89618 -71745.85793 kin. ener. [Kcal/mol] : 0.28561 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16611 1.88406 36.47695 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9433.361 E(kin)=8688.019 temperature=497.385 | | Etotal =-18121.379 grad(E)=28.765 E(BOND)=2450.552 E(ANGL)=1716.019 | | E(DIHE)=642.615 E(IMPR)=111.550 E(VDW )=1898.047 E(ELEC)=-25005.339 | | E(HARM)=0.000 E(CDIH)=15.528 E(NCS )=0.000 E(NOE )=49.649 | | 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 767807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5273.390 E(kin)=8446.922 temperature=483.582 | | Etotal =-13720.312 grad(E)=35.688 E(BOND)=3445.065 E(ANGL)=2289.087 | | E(DIHE)=659.029 E(IMPR)=123.118 E(VDW )=1710.619 E(ELEC)=-24106.509 | | E(HARM)=2091.591 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=57.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7087.408 E(kin)=8048.148 temperature=460.752 | | Etotal =-15135.556 grad(E)=33.531 E(BOND)=3020.955 E(ANGL)=2111.020 | | E(DIHE)=654.530 E(IMPR)=115.533 E(VDW )=1846.627 E(ELEC)=-24572.475 | | E(HARM)=1617.124 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=56.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1388.864 E(kin)=322.851 temperature=18.483 | | Etotal =1253.538 grad(E)=1.681 E(BOND)=219.161 E(ANGL)=175.963 | | E(DIHE)=6.077 E(IMPR)=5.903 E(VDW )=124.393 E(ELEC)=388.298 | | E(HARM)=690.303 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=2.522 | | 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 767071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5574.696 E(kin)=8639.073 temperature=494.582 | | Etotal =-14213.769 grad(E)=36.184 E(BOND)=3317.089 E(ANGL)=2404.615 | | E(DIHE)=669.075 E(IMPR)=129.146 E(VDW )=1994.159 E(ELEC)=-24622.267 | | E(HARM)=1826.888 E(CDIH)=24.441 E(NCS )=0.000 E(NOE )=43.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5309.392 E(kin)=8790.617 temperature=503.258 | | Etotal =-14100.009 grad(E)=35.436 E(BOND)=3287.736 E(ANGL)=2281.064 | | E(DIHE)=667.490 E(IMPR)=118.400 E(VDW )=1798.898 E(ELEC)=-24194.760 | | E(HARM)=1868.741 E(CDIH)=14.886 E(NCS )=0.000 E(NOE )=57.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.829 E(kin)=162.882 temperature=9.325 | | Etotal =246.214 grad(E)=0.962 E(BOND)=141.070 E(ANGL)=100.336 | | E(DIHE)=4.848 E(IMPR)=5.874 E(VDW )=102.989 E(ELEC)=201.496 | | E(HARM)=86.491 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=8.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6198.400 E(kin)=8419.383 temperature=482.005 | | Etotal =-14617.783 grad(E)=34.484 E(BOND)=3154.345 E(ANGL)=2196.042 | | E(DIHE)=661.010 E(IMPR)=116.967 E(VDW )=1822.762 E(ELEC)=-24383.617 | | E(HARM)=1742.933 E(CDIH)=14.726 E(NCS )=0.000 E(NOE )=57.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1329.747 E(kin)=450.773 temperature=25.807 | | Etotal =1041.191 grad(E)=1.668 E(BOND)=227.506 E(ANGL)=166.565 | | E(DIHE)=8.497 E(IMPR)=6.060 E(VDW )=116.661 E(ELEC)=362.430 | | E(HARM)=507.767 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=6.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5586.713 E(kin)=8590.099 temperature=491.779 | | Etotal =-14176.812 grad(E)=35.179 E(BOND)=3189.806 E(ANGL)=2269.905 | | E(DIHE)=667.263 E(IMPR)=131.010 E(VDW )=1883.187 E(ELEC)=-24276.465 | | E(HARM)=1882.374 E(CDIH)=13.073 E(NCS )=0.000 E(NOE )=63.034 | | 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)=-5619.463 E(kin)=8731.719 temperature=499.886 | | Etotal =-14351.182 grad(E)=35.107 E(BOND)=3244.940 E(ANGL)=2246.464 | | E(DIHE)=667.864 E(IMPR)=123.922 E(VDW )=1885.981 E(ELEC)=-24416.530 | | E(HARM)=1814.599 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=64.555 | | 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)=33.471 E(kin)=125.236 temperature=7.170 | | Etotal =127.892 grad(E)=0.841 E(BOND)=111.812 E(ANGL)=88.551 | | E(DIHE)=3.784 E(IMPR)=5.674 E(VDW )=42.995 E(ELEC)=92.134 | | E(HARM)=24.246 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=9.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6005.421 E(kin)=8523.495 temperature=487.966 | | Etotal =-14528.916 grad(E)=34.691 E(BOND)=3184.544 E(ANGL)=2212.849 | | E(DIHE)=663.295 E(IMPR)=119.285 E(VDW )=1843.835 E(ELEC)=-24394.588 | | E(HARM)=1766.822 E(CDIH)=15.492 E(NCS )=0.000 E(NOE )=59.551 | | 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 150 steps ----------------------- | E(kin)+E(total)=1119.676 E(kin)=402.953 temperature=23.069 | | Etotal =862.535 grad(E)=1.475 E(BOND)=201.239 E(ANGL)=147.223 | | E(DIHE)=7.959 E(IMPR)=6.780 E(VDW )=102.847 E(ELEC)=301.065 | | E(HARM)=416.200 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=8.301 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5683.787 E(kin)=9051.310 temperature=518.183 | | Etotal =-14735.097 grad(E)=33.795 E(BOND)=3043.665 E(ANGL)=2056.222 | | E(DIHE)=652.970 E(IMPR)=129.903 E(VDW )=1927.201 E(ELEC)=-24404.810 | | E(HARM)=1775.165 E(CDIH)=21.624 E(NCS )=0.000 E(NOE )=62.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5561.373 E(kin)=8760.810 temperature=501.552 | | Etotal =-14322.183 grad(E)=35.196 E(BOND)=3237.334 E(ANGL)=2236.131 | | E(DIHE)=663.118 E(IMPR)=124.049 E(VDW )=1914.113 E(ELEC)=-24438.393 | | E(HARM)=1862.554 E(CDIH)=18.129 E(NCS )=0.000 E(NOE )=60.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.959 E(kin)=117.301 temperature=6.715 | | Etotal =141.883 grad(E)=0.848 E(BOND)=138.699 E(ANGL)=85.726 | | E(DIHE)=6.373 E(IMPR)=5.581 E(VDW )=40.392 E(ELEC)=134.448 | | E(HARM)=39.807 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=2.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5894.409 E(kin)=8582.824 temperature=491.362 | | Etotal =-14477.233 grad(E)=34.817 E(BOND)=3197.741 E(ANGL)=2218.670 | | E(DIHE)=663.251 E(IMPR)=120.476 E(VDW )=1861.405 E(ELEC)=-24405.539 | | E(HARM)=1790.755 E(CDIH)=16.151 E(NCS )=0.000 E(NOE )=59.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=988.916 E(kin)=368.481 temperature=21.095 | | Etotal =755.659 grad(E)=1.364 E(BOND)=188.957 E(ANGL)=134.888 | | E(DIHE)=7.594 E(IMPR)=6.820 E(VDW )=96.265 E(ELEC)=269.924 | | E(HARM)=363.361 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=7.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.01101 -0.03423 0.05323 ang. mom. [amu A/ps] :-157754.91483 215985.83353 82105.06714 kin. ener. [Kcal/mol] : 1.44476 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.02317 0.01575 0.00563 ang. mom. [amu A/ps] : -85565.01227 -88300.68040 383330.97394 kin. ener. [Kcal/mol] : 0.28595 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/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 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 767911 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)=-6464.953 E(kin)=8739.370 temperature=500.324 | | Etotal =-15204.323 grad(E)=33.299 E(BOND)=3043.665 E(ANGL)=2056.222 | | E(DIHE)=1958.909 E(IMPR)=129.903 E(VDW )=1927.201 E(ELEC)=-24404.810 | | E(HARM)=0.000 E(CDIH)=21.624 E(NCS )=0.000 E(NOE )=62.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5076.558 E(kin)=8619.660 temperature=493.471 | | Etotal =-13696.218 grad(E)=35.230 E(BOND)=3140.971 E(ANGL)=2446.447 | | E(DIHE)=1803.809 E(IMPR)=140.886 E(VDW )=1390.872 E(ELEC)=-22712.023 | | E(HARM)=0.000 E(CDIH)=17.845 E(NCS )=0.000 E(NOE )=74.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5776.769 E(kin)=8561.045 temperature=490.115 | | Etotal =-14337.813 grad(E)=34.200 E(BOND)=3155.461 E(ANGL)=2310.159 | | E(DIHE)=1843.634 E(IMPR)=142.107 E(VDW )=1835.001 E(ELEC)=-23711.499 | | E(HARM)=0.000 E(CDIH)=18.120 E(NCS )=0.000 E(NOE )=69.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=466.853 E(kin)=105.401 temperature=6.034 | | Etotal =474.800 grad(E)=0.720 E(BOND)=99.526 E(ANGL)=101.831 | | E(DIHE)=44.205 E(IMPR)=9.195 E(VDW )=223.965 E(ELEC)=557.898 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=8.529 | | 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 761274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4301.878 E(kin)=8568.667 temperature=490.552 | | Etotal =-12870.545 grad(E)=36.247 E(BOND)=3212.982 E(ANGL)=2677.276 | | E(DIHE)=1855.040 E(IMPR)=175.062 E(VDW )=761.610 E(ELEC)=-21616.715 | | E(HARM)=0.000 E(CDIH)=19.690 E(NCS )=0.000 E(NOE )=44.510 | | 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)=-4688.123 E(kin)=8641.022 temperature=494.694 | | Etotal =-13329.144 grad(E)=35.158 E(BOND)=3221.645 E(ANGL)=2511.567 | | E(DIHE)=1825.290 E(IMPR)=159.893 E(VDW )=959.710 E(ELEC)=-22091.179 | | E(HARM)=0.000 E(CDIH)=17.586 E(NCS )=0.000 E(NOE )=66.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.972 E(kin)=77.400 temperature=4.431 | | Etotal =237.052 grad(E)=0.536 E(BOND)=101.844 E(ANGL)=85.959 | | E(DIHE)=14.139 E(IMPR)=11.698 E(VDW )=194.942 E(ELEC)=335.566 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=7.658 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5232.446 E(kin)=8601.033 temperature=492.405 | | Etotal =-13833.479 grad(E)=34.679 E(BOND)=3188.553 E(ANGL)=2410.863 | | E(DIHE)=1834.462 E(IMPR)=151.000 E(VDW )=1397.356 E(ELEC)=-22901.339 | | E(HARM)=0.000 E(CDIH)=17.853 E(NCS )=0.000 E(NOE )=67.774 | | 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 100 steps ----------------------- | E(kin)+E(total)=655.498 E(kin)=100.743 temperature=5.767 | | Etotal =628.624 grad(E)=0.795 E(BOND)=105.990 E(ANGL)=137.915 | | E(DIHE)=34.075 E(IMPR)=13.776 E(VDW )=485.402 E(ELEC)=931.819 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=8.230 | | 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 752570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3817.375 E(kin)=8661.974 temperature=495.893 | | Etotal =-12479.349 grad(E)=36.591 E(BOND)=3311.529 E(ANGL)=2677.551 | | E(DIHE)=1857.736 E(IMPR)=170.581 E(VDW )=531.734 E(ELEC)=-21127.744 | | E(HARM)=0.000 E(CDIH)=27.264 E(NCS )=0.000 E(NOE )=71.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4002.425 E(kin)=8677.771 temperature=496.798 | | Etotal =-12680.196 grad(E)=35.773 E(BOND)=3318.150 E(ANGL)=2618.186 | | E(DIHE)=1865.016 E(IMPR)=180.958 E(VDW )=636.521 E(ELEC)=-21381.760 | | E(HARM)=0.000 E(CDIH)=20.681 E(NCS )=0.000 E(NOE )=62.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.598 E(kin)=100.039 temperature=5.727 | | Etotal =151.315 grad(E)=0.682 E(BOND)=86.413 E(ANGL)=71.542 | | E(DIHE)=7.597 E(IMPR)=6.811 E(VDW )=56.214 E(ELEC)=146.806 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=8.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4822.439 E(kin)=8626.612 temperature=493.869 | | Etotal =-13449.051 grad(E)=35.044 E(BOND)=3231.752 E(ANGL)=2479.971 | | E(DIHE)=1844.647 E(IMPR)=160.986 E(VDW )=1143.744 E(ELEC)=-22394.813 | | E(HARM)=0.000 E(CDIH)=18.796 E(NCS )=0.000 E(NOE )=65.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=793.195 E(kin)=106.820 temperature=6.115 | | Etotal =752.759 grad(E)=0.918 E(BOND)=117.092 E(ANGL)=154.720 | | E(DIHE)=31.635 E(IMPR)=18.478 E(VDW )=535.507 E(ELEC)=1048.418 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=8.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3786.608 E(kin)=8663.124 temperature=495.959 | | Etotal =-12449.732 grad(E)=36.029 E(BOND)=3305.336 E(ANGL)=2567.844 | | E(DIHE)=1842.649 E(IMPR)=180.174 E(VDW )=563.516 E(ELEC)=-21003.200 | | E(HARM)=0.000 E(CDIH)=19.531 E(NCS )=0.000 E(NOE )=74.418 | | 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)=-3833.729 E(kin)=8729.589 temperature=499.764 | | Etotal =-12563.318 grad(E)=35.892 E(BOND)=3305.912 E(ANGL)=2639.132 | | E(DIHE)=1833.702 E(IMPR)=172.290 E(VDW )=540.907 E(ELEC)=-21150.743 | | E(HARM)=0.000 E(CDIH)=22.359 E(NCS )=0.000 E(NOE )=73.125 | | 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)=21.785 E(kin)=81.083 temperature=4.642 | | Etotal =88.982 grad(E)=0.601 E(BOND)=80.888 E(ANGL)=63.969 | | E(DIHE)=5.557 E(IMPR)=4.331 E(VDW )=14.978 E(ELEC)=67.822 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=6.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4575.261 E(kin)=8652.357 temperature=495.343 | | Etotal =-13227.618 grad(E)=35.256 E(BOND)=3250.292 E(ANGL)=2519.761 | | E(DIHE)=1841.910 E(IMPR)=163.812 E(VDW )=993.035 E(ELEC)=-22083.795 | | E(HARM)=0.000 E(CDIH)=19.687 E(NCS )=0.000 E(NOE )=67.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=809.492 E(kin)=110.408 temperature=6.321 | | Etotal =757.669 grad(E)=0.926 E(BOND)=113.797 E(ANGL)=154.034 | | E(DIHE)=27.942 E(IMPR)=16.874 E(VDW )=532.233 E(ELEC)=1056.281 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=8.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3606.134 E(kin)=8815.919 temperature=504.707 | | Etotal =-12422.053 grad(E)=35.319 E(BOND)=3282.946 E(ANGL)=2619.176 | | E(DIHE)=1848.923 E(IMPR)=181.270 E(VDW )=558.857 E(ELEC)=-20991.915 | | E(HARM)=0.000 E(CDIH)=19.222 E(NCS )=0.000 E(NOE )=59.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3637.676 E(kin)=8712.691 temperature=498.797 | | Etotal =-12350.367 grad(E)=36.034 E(BOND)=3342.714 E(ANGL)=2633.496 | | E(DIHE)=1839.734 E(IMPR)=182.755 E(VDW )=537.397 E(ELEC)=-20976.530 | | E(HARM)=0.000 E(CDIH)=21.713 E(NCS )=0.000 E(NOE )=68.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.972 E(kin)=79.895 temperature=4.574 | | Etotal =84.761 grad(E)=0.571 E(BOND)=78.063 E(ANGL)=58.410 | | E(DIHE)=8.024 E(IMPR)=5.021 E(VDW )=36.013 E(ELEC)=63.621 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=3.941 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4387.744 E(kin)=8664.423 temperature=496.034 | | Etotal =-13052.168 grad(E)=35.411 E(BOND)=3268.776 E(ANGL)=2542.508 | | E(DIHE)=1841.475 E(IMPR)=167.600 E(VDW )=901.907 E(ELEC)=-21862.342 | | E(HARM)=0.000 E(CDIH)=20.092 E(NCS )=0.000 E(NOE )=67.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=815.755 E(kin)=107.754 temperature=6.169 | | Etotal =764.080 grad(E)=0.921 E(BOND)=113.778 E(ANGL)=147.422 | | E(DIHE)=25.263 E(IMPR)=17.036 E(VDW )=509.994 E(ELEC)=1043.820 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=8.008 | | 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 726584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3635.948 E(kin)=8669.386 temperature=496.318 | | Etotal =-12305.334 grad(E)=35.647 E(BOND)=3350.157 E(ANGL)=2584.934 | | E(DIHE)=1849.074 E(IMPR)=173.569 E(VDW )=564.267 E(ELEC)=-20936.578 | | E(HARM)=0.000 E(CDIH)=29.285 E(NCS )=0.000 E(NOE )=79.958 | | 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)=-3621.507 E(kin)=8735.191 temperature=500.085 | | Etotal =-12356.699 grad(E)=36.003 E(BOND)=3344.513 E(ANGL)=2614.854 | | E(DIHE)=1851.885 E(IMPR)=183.475 E(VDW )=596.868 E(ELEC)=-21046.132 | | E(HARM)=0.000 E(CDIH)=23.081 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.638 E(kin)=59.780 temperature=3.422 | | Etotal =65.156 grad(E)=0.360 E(BOND)=69.647 E(ANGL)=56.193 | | E(DIHE)=6.164 E(IMPR)=5.287 E(VDW )=33.639 E(ELEC)=72.113 | | E(HARM)=0.000 E(CDIH)=4.730 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4260.038 E(kin)=8676.218 temperature=496.709 | | Etotal =-12936.256 grad(E)=35.510 E(BOND)=3281.399 E(ANGL)=2554.566 | | E(DIHE)=1843.210 E(IMPR)=170.246 E(VDW )=851.067 E(ELEC)=-21726.307 | | E(HARM)=0.000 E(CDIH)=20.590 E(NCS )=0.000 E(NOE )=68.973 | | 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 300 steps ----------------------- | E(kin)+E(total)=797.658 E(kin)=104.723 temperature=5.995 | | Etotal =744.580 grad(E)=0.881 E(BOND)=111.323 E(ANGL)=139.155 | | E(DIHE)=23.521 E(IMPR)=16.778 E(VDW )=479.434 E(ELEC)=1000.680 | | E(HARM)=0.000 E(CDIH)=5.632 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 | ------------------------------------------------------------------------------- NBONDS: found 721511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3595.803 E(kin)=8710.039 temperature=498.645 | | Etotal =-12305.843 grad(E)=36.270 E(BOND)=3445.386 E(ANGL)=2550.815 | | E(DIHE)=1850.097 E(IMPR)=192.012 E(VDW )=596.229 E(ELEC)=-21031.603 | | E(HARM)=0.000 E(CDIH)=16.535 E(NCS )=0.000 E(NOE )=74.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3585.422 E(kin)=8731.197 temperature=499.856 | | Etotal =-12316.619 grad(E)=36.042 E(BOND)=3343.871 E(ANGL)=2617.809 | | E(DIHE)=1843.568 E(IMPR)=179.759 E(VDW )=624.799 E(ELEC)=-21022.462 | | E(HARM)=0.000 E(CDIH)=24.205 E(NCS )=0.000 E(NOE )=71.833 | | 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)=14.171 E(kin)=66.393 temperature=3.801 | | Etotal =68.227 grad(E)=0.434 E(BOND)=88.199 E(ANGL)=48.757 | | E(DIHE)=6.202 E(IMPR)=5.910 E(VDW )=35.328 E(ELEC)=63.763 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=7.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4163.664 E(kin)=8684.072 temperature=497.159 | | Etotal =-12847.736 grad(E)=35.586 E(BOND)=3290.324 E(ANGL)=2563.600 | | E(DIHE)=1843.261 E(IMPR)=171.605 E(VDW )=818.743 E(ELEC)=-21625.758 | | E(HARM)=0.000 E(CDIH)=21.106 E(NCS )=0.000 E(NOE )=69.381 | | 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 350 steps ----------------------- | E(kin)+E(total)=775.319 E(kin)=101.981 temperature=5.838 | | Etotal =723.104 grad(E)=0.853 E(BOND)=110.506 E(ANGL)=132.012 | | E(DIHE)=21.903 E(IMPR)=16.043 E(VDW )=451.074 E(ELEC)=958.932 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=8.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3408.813 E(kin)=8703.281 temperature=498.258 | | Etotal =-12112.093 grad(E)=36.251 E(BOND)=3416.157 E(ANGL)=2644.466 | | E(DIHE)=1823.601 E(IMPR)=192.797 E(VDW )=565.559 E(ELEC)=-20856.221 | | E(HARM)=0.000 E(CDIH)=20.001 E(NCS )=0.000 E(NOE )=81.548 | | 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)=-3520.761 E(kin)=8710.338 temperature=498.662 | | Etotal =-12231.099 grad(E)=36.110 E(BOND)=3354.342 E(ANGL)=2611.088 | | E(DIHE)=1829.443 E(IMPR)=183.187 E(VDW )=583.154 E(ELEC)=-20884.199 | | E(HARM)=0.000 E(CDIH)=19.718 E(NCS )=0.000 E(NOE )=72.168 | | 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)=85.960 E(kin)=53.668 temperature=3.072 | | Etotal =104.140 grad(E)=0.245 E(BOND)=65.282 E(ANGL)=45.524 | | E(DIHE)=10.207 E(IMPR)=7.934 E(VDW )=19.755 E(ELEC)=80.209 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=8.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4083.301 E(kin)=8687.355 temperature=497.347 | | Etotal =-12770.657 grad(E)=35.651 E(BOND)=3298.326 E(ANGL)=2569.536 | | E(DIHE)=1841.534 E(IMPR)=173.053 E(VDW )=789.295 E(ELEC)=-21533.063 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=69.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=756.380 E(kin)=97.650 temperature=5.590 | | Etotal =707.435 grad(E)=0.821 E(BOND)=108.010 E(ANGL)=125.517 | | E(DIHE)=21.299 E(IMPR)=15.740 E(VDW )=429.131 E(ELEC)=930.353 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=8.599 | | 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 715536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3405.164 E(kin)=8850.622 temperature=506.693 | | Etotal =-12255.786 grad(E)=35.845 E(BOND)=3387.389 E(ANGL)=2563.162 | | E(DIHE)=1846.381 E(IMPR)=188.547 E(VDW )=551.014 E(ELEC)=-20891.018 | | E(HARM)=0.000 E(CDIH)=12.755 E(NCS )=0.000 E(NOE )=85.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3401.832 E(kin)=8737.232 temperature=500.202 | | Etotal =-12139.063 grad(E)=36.178 E(BOND)=3356.198 E(ANGL)=2647.794 | | E(DIHE)=1845.397 E(IMPR)=178.357 E(VDW )=575.781 E(ELEC)=-20838.463 | | E(HARM)=0.000 E(CDIH)=21.972 E(NCS )=0.000 E(NOE )=73.902 | | 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)=18.148 E(kin)=39.412 temperature=2.256 | | Etotal =40.293 grad(E)=0.125 E(BOND)=56.984 E(ANGL)=48.381 | | E(DIHE)=10.261 E(IMPR)=5.217 E(VDW )=18.396 E(ELEC)=57.755 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4007.583 E(kin)=8692.897 temperature=497.664 | | Etotal =-12700.480 grad(E)=35.710 E(BOND)=3304.756 E(ANGL)=2578.232 | | E(DIHE)=1841.963 E(IMPR)=173.642 E(VDW )=765.571 E(ELEC)=-21455.885 | | E(HARM)=0.000 E(CDIH)=21.048 E(NCS )=0.000 E(NOE )=70.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=744.611 E(kin)=94.310 temperature=5.399 | | Etotal =696.014 grad(E)=0.793 E(BOND)=105.174 E(ANGL)=121.939 | | E(DIHE)=20.407 E(IMPR)=15.034 E(VDW )=410.161 E(ELEC)=904.105 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=8.521 | | 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 714544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3587.314 E(kin)=8663.997 temperature=496.009 | | Etotal =-12251.311 grad(E)=36.234 E(BOND)=3430.681 E(ANGL)=2595.635 | | E(DIHE)=1825.038 E(IMPR)=175.369 E(VDW )=470.733 E(ELEC)=-20830.661 | | E(HARM)=0.000 E(CDIH)=17.211 E(NCS )=0.000 E(NOE )=64.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3516.047 E(kin)=8752.951 temperature=501.102 | | Etotal =-12268.998 grad(E)=36.023 E(BOND)=3324.865 E(ANGL)=2625.853 | | E(DIHE)=1828.749 E(IMPR)=180.840 E(VDW )=557.051 E(ELEC)=-20879.673 | | E(HARM)=0.000 E(CDIH)=19.417 E(NCS )=0.000 E(NOE )=73.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.404 E(kin)=55.300 temperature=3.166 | | Etotal =80.866 grad(E)=0.261 E(BOND)=76.343 E(ANGL)=45.481 | | E(DIHE)=8.294 E(IMPR)=6.468 E(VDW )=38.125 E(ELEC)=59.440 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=12.009 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3958.429 E(kin)=8698.903 temperature=498.008 | | Etotal =-12657.332 grad(E)=35.741 E(BOND)=3306.767 E(ANGL)=2582.994 | | E(DIHE)=1840.642 E(IMPR)=174.362 E(VDW )=744.719 E(ELEC)=-21398.264 | | E(HARM)=0.000 E(CDIH)=20.885 E(NCS )=0.000 E(NOE )=70.564 | | 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 500 steps ----------------------- | E(kin)+E(total)=721.942 E(kin)=92.926 temperature=5.320 | | Etotal =673.351 grad(E)=0.762 E(BOND)=102.833 E(ANGL)=117.444 | | E(DIHE)=19.934 E(IMPR)=14.569 E(VDW )=394.294 E(ELEC)=875.158 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=9.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3425.114 E(kin)=8640.508 temperature=494.665 | | Etotal =-12065.622 grad(E)=36.604 E(BOND)=3422.451 E(ANGL)=2657.157 | | E(DIHE)=1831.881 E(IMPR)=181.907 E(VDW )=585.120 E(ELEC)=-20833.370 | | E(HARM)=0.000 E(CDIH)=23.325 E(NCS )=0.000 E(NOE )=65.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3506.357 E(kin)=8714.072 temperature=498.876 | | Etotal =-12220.429 grad(E)=36.066 E(BOND)=3326.336 E(ANGL)=2586.827 | | E(DIHE)=1811.689 E(IMPR)=173.976 E(VDW )=591.234 E(ELEC)=-20799.222 | | E(HARM)=0.000 E(CDIH)=21.247 E(NCS )=0.000 E(NOE )=67.484 | | 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)=53.814 E(kin)=48.880 temperature=2.798 | | Etotal =73.887 grad(E)=0.332 E(BOND)=71.243 E(ANGL)=50.672 | | E(DIHE)=8.436 E(IMPR)=8.420 E(VDW )=61.813 E(ELEC)=49.153 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=5.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3917.331 E(kin)=8700.282 temperature=498.087 | | Etotal =-12617.613 grad(E)=35.771 E(BOND)=3308.546 E(ANGL)=2583.342 | | E(DIHE)=1838.010 E(IMPR)=174.327 E(VDW )=730.766 E(ELEC)=-21343.806 | | E(HARM)=0.000 E(CDIH)=20.918 E(NCS )=0.000 E(NOE )=70.284 | | 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 550 steps ----------------------- | E(kin)+E(total)=700.694 E(kin)=89.925 temperature=5.148 | | Etotal =654.565 grad(E)=0.740 E(BOND)=100.530 E(ANGL)=113.021 | | E(DIHE)=20.905 E(IMPR)=14.122 E(VDW )=378.983 E(ELEC)=852.144 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=8.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3400.316 E(kin)=8767.928 temperature=501.959 | | Etotal =-12168.244 grad(E)=35.993 E(BOND)=3375.623 E(ANGL)=2657.255 | | E(DIHE)=1821.489 E(IMPR)=191.391 E(VDW )=641.818 E(ELEC)=-20940.936 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=69.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3354.491 E(kin)=8732.687 temperature=499.942 | | Etotal =-12087.178 grad(E)=36.227 E(BOND)=3338.840 E(ANGL)=2641.581 | | E(DIHE)=1828.562 E(IMPR)=176.328 E(VDW )=638.920 E(ELEC)=-20808.874 | | E(HARM)=0.000 E(CDIH)=22.851 E(NCS )=0.000 E(NOE )=74.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.058 E(kin)=79.756 temperature=4.566 | | Etotal =84.701 grad(E)=0.441 E(BOND)=63.868 E(ANGL)=52.862 | | E(DIHE)=6.490 E(IMPR)=8.536 E(VDW )=30.665 E(ELEC)=57.861 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=6.279 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3870.428 E(kin)=8702.982 temperature=498.241 | | Etotal =-12573.410 grad(E)=35.809 E(BOND)=3311.070 E(ANGL)=2588.195 | | E(DIHE)=1837.222 E(IMPR)=174.494 E(VDW )=723.112 E(ELEC)=-21299.228 | | E(HARM)=0.000 E(CDIH)=21.079 E(NCS )=0.000 E(NOE )=70.645 | | 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 600 steps ----------------------- | E(kin)+E(total)=688.760 E(kin)=89.571 temperature=5.128 | | Etotal =644.082 grad(E)=0.730 E(BOND)=98.357 E(ANGL)=110.459 | | E(DIHE)=20.271 E(IMPR)=13.754 E(VDW )=363.843 E(ELEC)=829.322 | | E(HARM)=0.000 E(CDIH)=5.627 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 717008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3398.636 E(kin)=8745.833 temperature=500.694 | | Etotal =-12144.468 grad(E)=35.959 E(BOND)=3410.254 E(ANGL)=2576.871 | | E(DIHE)=1823.517 E(IMPR)=177.987 E(VDW )=552.919 E(ELEC)=-20772.223 | | E(HARM)=0.000 E(CDIH)=17.994 E(NCS )=0.000 E(NOE )=68.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3402.170 E(kin)=8732.631 temperature=499.939 | | Etotal =-12134.801 grad(E)=36.179 E(BOND)=3335.816 E(ANGL)=2636.426 | | E(DIHE)=1832.722 E(IMPR)=190.184 E(VDW )=650.427 E(ELEC)=-20876.855 | | E(HARM)=0.000 E(CDIH)=22.043 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.991 E(kin)=48.940 temperature=2.802 | | Etotal =52.522 grad(E)=0.318 E(BOND)=70.024 E(ANGL)=49.863 | | E(DIHE)=10.685 E(IMPR)=5.599 E(VDW )=44.924 E(ELEC)=69.832 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=4.807 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3834.408 E(kin)=8705.263 temperature=498.372 | | Etotal =-12539.671 grad(E)=35.837 E(BOND)=3312.974 E(ANGL)=2591.905 | | E(DIHE)=1836.876 E(IMPR)=175.701 E(VDW )=717.521 E(ELEC)=-21266.738 | | E(HARM)=0.000 E(CDIH)=21.153 E(NCS )=0.000 E(NOE )=70.937 | | 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 650 steps ----------------------- | E(kin)+E(total)=673.423 E(kin)=87.478 temperature=5.008 | | Etotal =629.923 grad(E)=0.714 E(BOND)=96.699 E(ANGL)=107.792 | | E(DIHE)=19.736 E(IMPR)=13.947 E(VDW )=350.327 E(ELEC)=804.930 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=8.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3363.871 E(kin)=8732.033 temperature=499.904 | | Etotal =-12095.905 grad(E)=36.130 E(BOND)=3358.322 E(ANGL)=2580.318 | | E(DIHE)=1837.268 E(IMPR)=196.707 E(VDW )=566.448 E(ELEC)=-20722.536 | | E(HARM)=0.000 E(CDIH)=19.777 E(NCS )=0.000 E(NOE )=67.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3384.364 E(kin)=8729.600 temperature=499.765 | | Etotal =-12113.964 grad(E)=36.202 E(BOND)=3339.996 E(ANGL)=2610.307 | | E(DIHE)=1826.574 E(IMPR)=186.561 E(VDW )=535.899 E(ELEC)=-20704.947 | | E(HARM)=0.000 E(CDIH)=23.606 E(NCS )=0.000 E(NOE )=68.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.571 E(kin)=46.463 temperature=2.660 | | Etotal =48.556 grad(E)=0.241 E(BOND)=76.657 E(ANGL)=33.094 | | E(DIHE)=4.952 E(IMPR)=13.229 E(VDW )=18.673 E(ELEC)=61.343 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=8.024 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3802.262 E(kin)=8707.001 temperature=498.471 | | Etotal =-12509.263 grad(E)=35.863 E(BOND)=3314.904 E(ANGL)=2593.220 | | E(DIHE)=1836.140 E(IMPR)=176.476 E(VDW )=704.548 E(ELEC)=-21226.610 | | E(HARM)=0.000 E(CDIH)=21.329 E(NCS )=0.000 E(NOE )=70.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=659.215 E(kin)=85.436 temperature=4.891 | | Etotal =616.967 grad(E)=0.697 E(BOND)=95.660 E(ANGL)=104.355 | | E(DIHE)=19.248 E(IMPR)=14.176 E(VDW )=340.845 E(ELEC)=789.199 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=8.534 | | 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 720477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3429.451 E(kin)=8707.103 temperature=498.477 | | Etotal =-12136.554 grad(E)=36.070 E(BOND)=3309.954 E(ANGL)=2655.083 | | E(DIHE)=1839.008 E(IMPR)=200.756 E(VDW )=707.976 E(ELEC)=-20947.836 | | E(HARM)=0.000 E(CDIH)=20.444 E(NCS )=0.000 E(NOE )=78.061 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3368.099 E(kin)=8741.907 temperature=500.470 | | Etotal =-12110.006 grad(E)=36.132 E(BOND)=3333.061 E(ANGL)=2642.800 | | E(DIHE)=1833.143 E(IMPR)=197.475 E(VDW )=609.154 E(ELEC)=-20816.793 | | E(HARM)=0.000 E(CDIH)=21.649 E(NCS )=0.000 E(NOE )=69.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.798 E(kin)=32.312 temperature=1.850 | | Etotal =47.089 grad(E)=0.209 E(BOND)=62.670 E(ANGL)=33.402 | | E(DIHE)=6.806 E(IMPR)=1.875 E(VDW )=41.812 E(ELEC)=101.023 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=6.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3773.318 E(kin)=8709.328 temperature=498.604 | | Etotal =-12482.646 grad(E)=35.881 E(BOND)=3316.115 E(ANGL)=2596.525 | | E(DIHE)=1835.941 E(IMPR)=177.876 E(VDW )=698.188 E(ELEC)=-21199.289 | | E(HARM)=0.000 E(CDIH)=21.350 E(NCS )=0.000 E(NOE )=70.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=646.048 E(kin)=83.415 temperature=4.775 | | Etotal =604.432 grad(E)=0.679 E(BOND)=93.932 E(ANGL)=101.937 | | E(DIHE)=18.693 E(IMPR)=14.670 E(VDW )=330.323 E(ELEC)=769.703 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=8.403 | | 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 722609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3386.239 E(kin)=8656.244 temperature=495.565 | | Etotal =-12042.484 grad(E)=35.977 E(BOND)=3326.774 E(ANGL)=2578.314 | | E(DIHE)=1843.298 E(IMPR)=190.948 E(VDW )=678.785 E(ELEC)=-20749.670 | | E(HARM)=0.000 E(CDIH)=23.473 E(NCS )=0.000 E(NOE )=65.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3410.717 E(kin)=8726.138 temperature=499.567 | | Etotal =-12136.855 grad(E)=36.033 E(BOND)=3315.688 E(ANGL)=2623.768 | | E(DIHE)=1829.850 E(IMPR)=189.402 E(VDW )=715.591 E(ELEC)=-20904.320 | | E(HARM)=0.000 E(CDIH)=24.621 E(NCS )=0.000 E(NOE )=68.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.977 E(kin)=51.577 temperature=2.953 | | Etotal =53.024 grad(E)=0.267 E(BOND)=74.831 E(ANGL)=54.284 | | E(DIHE)=9.430 E(IMPR)=11.230 E(VDW )=20.039 E(ELEC)=62.902 | | E(HARM)=0.000 E(CDIH)=4.447 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3750.655 E(kin)=8710.379 temperature=498.665 | | Etotal =-12461.034 grad(E)=35.891 E(BOND)=3316.088 E(ANGL)=2598.228 | | E(DIHE)=1835.560 E(IMPR)=178.597 E(VDW )=699.276 E(ELEC)=-21180.853 | | E(HARM)=0.000 E(CDIH)=21.554 E(NCS )=0.000 E(NOE )=70.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=631.673 E(kin)=81.891 temperature=4.688 | | Etotal =591.343 grad(E)=0.662 E(BOND)=92.853 E(ANGL)=99.847 | | E(DIHE)=18.312 E(IMPR)=14.746 E(VDW )=319.901 E(ELEC)=748.840 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=8.290 | | 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 724247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3271.675 E(kin)=8835.742 temperature=505.842 | | Etotal =-12107.418 grad(E)=35.434 E(BOND)=3247.428 E(ANGL)=2595.479 | | E(DIHE)=1825.633 E(IMPR)=200.673 E(VDW )=583.439 E(ELEC)=-20659.269 | | E(HARM)=0.000 E(CDIH)=29.505 E(NCS )=0.000 E(NOE )=69.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3307.792 E(kin)=8722.212 temperature=499.342 | | Etotal =-12030.004 grad(E)=36.085 E(BOND)=3327.295 E(ANGL)=2629.947 | | E(DIHE)=1840.069 E(IMPR)=191.679 E(VDW )=651.116 E(ELEC)=-20758.811 | | E(HARM)=0.000 E(CDIH)=23.019 E(NCS )=0.000 E(NOE )=65.682 | | 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)=44.274 E(kin)=72.109 temperature=4.128 | | Etotal =81.092 grad(E)=0.409 E(BOND)=62.040 E(ANGL)=49.411 | | E(DIHE)=10.092 E(IMPR)=8.811 E(VDW )=27.978 E(ELEC)=53.558 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=7.609 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3724.605 E(kin)=8711.075 temperature=498.704 | | Etotal =-12435.680 grad(E)=35.902 E(BOND)=3316.747 E(ANGL)=2600.094 | | E(DIHE)=1835.825 E(IMPR)=179.366 E(VDW )=696.443 E(ELEC)=-21156.027 | | E(HARM)=0.000 E(CDIH)=21.640 E(NCS )=0.000 E(NOE )=70.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=621.702 E(kin)=81.395 temperature=4.660 | | Etotal =582.914 grad(E)=0.652 E(BOND)=91.367 E(ANGL)=97.889 | | E(DIHE)=17.964 E(IMPR)=14.788 E(VDW )=310.630 E(ELEC)=733.352 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=8.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3440.194 E(kin)=8803.260 temperature=503.982 | | Etotal =-12243.454 grad(E)=35.760 E(BOND)=3294.416 E(ANGL)=2562.471 | | E(DIHE)=1810.653 E(IMPR)=194.154 E(VDW )=571.341 E(ELEC)=-20769.383 | | E(HARM)=0.000 E(CDIH)=25.783 E(NCS )=0.000 E(NOE )=67.112 | | 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)=-3324.068 E(kin)=8756.085 temperature=501.281 | | Etotal =-12080.153 grad(E)=36.077 E(BOND)=3317.188 E(ANGL)=2647.733 | | E(DIHE)=1818.748 E(IMPR)=192.033 E(VDW )=606.561 E(ELEC)=-20756.051 | | E(HARM)=0.000 E(CDIH)=23.152 E(NCS )=0.000 E(NOE )=70.483 | | 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)=54.099 E(kin)=63.596 temperature=3.641 | | Etotal =89.573 grad(E)=0.349 E(BOND)=70.190 E(ANGL)=44.618 | | E(DIHE)=13.862 E(IMPR)=7.877 E(VDW )=22.790 E(ELEC)=68.412 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=11.227 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3702.353 E(kin)=8713.575 temperature=498.848 | | Etotal =-12415.928 grad(E)=35.912 E(BOND)=3316.772 E(ANGL)=2602.740 | | E(DIHE)=1834.876 E(IMPR)=180.070 E(VDW )=691.450 E(ELEC)=-21133.806 | | E(HARM)=0.000 E(CDIH)=21.724 E(NCS )=0.000 E(NOE )=70.246 | | 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 900 steps ----------------------- | E(kin)+E(total)=611.245 E(kin)=81.167 temperature=4.647 | | Etotal =572.704 grad(E)=0.640 E(BOND)=90.321 E(ANGL)=96.331 | | E(DIHE)=18.187 E(IMPR)=14.778 E(VDW )=302.627 E(ELEC)=718.736 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=8.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3413.478 E(kin)=8767.346 temperature=501.926 | | Etotal =-12180.823 grad(E)=35.728 E(BOND)=3272.069 E(ANGL)=2607.822 | | E(DIHE)=1845.039 E(IMPR)=190.754 E(VDW )=622.693 E(ELEC)=-20800.116 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=67.629 | | 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)=-3444.633 E(kin)=8728.872 temperature=499.723 | | Etotal =-12173.504 grad(E)=35.973 E(BOND)=3316.392 E(ANGL)=2601.696 | | E(DIHE)=1832.747 E(IMPR)=192.316 E(VDW )=671.209 E(ELEC)=-20883.793 | | E(HARM)=0.000 E(CDIH)=21.447 E(NCS )=0.000 E(NOE )=74.481 | | 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)=30.766 E(kin)=62.439 temperature=3.575 | | Etotal =67.172 grad(E)=0.319 E(BOND)=66.164 E(ANGL)=48.416 | | E(DIHE)=10.447 E(IMPR)=3.331 E(VDW )=48.854 E(ELEC)=73.445 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=9.838 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3688.788 E(kin)=8714.381 temperature=498.894 | | Etotal =-12403.169 grad(E)=35.915 E(BOND)=3316.752 E(ANGL)=2602.685 | | E(DIHE)=1834.764 E(IMPR)=180.714 E(VDW )=690.384 E(ELEC)=-21120.648 | | E(HARM)=0.000 E(CDIH)=21.710 E(NCS )=0.000 E(NOE )=70.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=597.761 E(kin)=80.363 temperature=4.601 | | Etotal =560.263 grad(E)=0.627 E(BOND)=89.213 E(ANGL)=94.417 | | E(DIHE)=17.870 E(IMPR)=14.662 E(VDW )=294.804 E(ELEC)=701.992 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=8.643 | | 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 727115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3441.450 E(kin)=8766.274 temperature=501.865 | | Etotal =-12207.724 grad(E)=36.013 E(BOND)=3276.540 E(ANGL)=2595.509 | | E(DIHE)=1842.471 E(IMPR)=183.968 E(VDW )=594.691 E(ELEC)=-20786.804 | | E(HARM)=0.000 E(CDIH)=16.444 E(NCS )=0.000 E(NOE )=69.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3398.017 E(kin)=8738.600 temperature=500.280 | | Etotal =-12136.617 grad(E)=36.058 E(BOND)=3326.072 E(ANGL)=2602.486 | | E(DIHE)=1846.872 E(IMPR)=185.569 E(VDW )=651.535 E(ELEC)=-20838.865 | | E(HARM)=0.000 E(CDIH)=18.232 E(NCS )=0.000 E(NOE )=71.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.959 E(kin)=62.338 temperature=3.569 | | Etotal =64.737 grad(E)=0.287 E(BOND)=56.210 E(ANGL)=41.691 | | E(DIHE)=6.387 E(IMPR)=4.836 E(VDW )=37.287 E(ELEC)=50.343 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3674.250 E(kin)=8715.592 temperature=498.963 | | Etotal =-12389.841 grad(E)=35.922 E(BOND)=3317.218 E(ANGL)=2602.675 | | E(DIHE)=1835.370 E(IMPR)=180.957 E(VDW )=688.442 E(ELEC)=-21106.559 | | E(HARM)=0.000 E(CDIH)=21.536 E(NCS )=0.000 E(NOE )=70.520 | | 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 1000 steps ----------------------- | E(kin)+E(total)=586.084 E(kin)=79.734 temperature=4.565 | | Etotal =549.349 grad(E)=0.615 E(BOND)=87.881 E(ANGL)=92.498 | | E(DIHE)=17.674 E(IMPR)=14.370 E(VDW )=287.585 E(ELEC)=687.060 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=8.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3439.087 E(kin)=8648.701 temperature=495.134 | | Etotal =-12087.788 grad(E)=36.215 E(BOND)=3270.519 E(ANGL)=2673.056 | | E(DIHE)=1819.723 E(IMPR)=176.580 E(VDW )=572.560 E(ELEC)=-20677.701 | | E(HARM)=0.000 E(CDIH)=15.508 E(NCS )=0.000 E(NOE )=61.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3441.672 E(kin)=8730.552 temperature=499.820 | | Etotal =-12172.224 grad(E)=36.009 E(BOND)=3315.568 E(ANGL)=2625.688 | | E(DIHE)=1825.901 E(IMPR)=180.424 E(VDW )=556.928 E(ELEC)=-20770.885 | | E(HARM)=0.000 E(CDIH)=22.751 E(NCS )=0.000 E(NOE )=71.400 | | 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)=37.640 E(kin)=49.458 temperature=2.831 | | Etotal =60.075 grad(E)=0.245 E(BOND)=45.567 E(ANGL)=37.734 | | E(DIHE)=10.263 E(IMPR)=5.705 E(VDW )=19.469 E(ELEC)=70.676 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=5.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3663.175 E(kin)=8716.304 temperature=499.004 | | Etotal =-12379.479 grad(E)=35.926 E(BOND)=3317.139 E(ANGL)=2603.771 | | E(DIHE)=1834.919 E(IMPR)=180.932 E(VDW )=682.179 E(ELEC)=-21090.574 | | E(HARM)=0.000 E(CDIH)=21.594 E(NCS )=0.000 E(NOE )=70.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=574.159 E(kin)=78.622 temperature=4.501 | | Etotal =538.269 grad(E)=0.603 E(BOND)=86.338 E(ANGL)=90.776 | | E(DIHE)=17.509 E(IMPR)=14.080 E(VDW )=282.080 E(ELEC)=674.478 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=8.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3303.088 E(kin)=8770.829 temperature=502.125 | | Etotal =-12073.917 grad(E)=35.770 E(BOND)=3184.955 E(ANGL)=2667.635 | | E(DIHE)=1826.556 E(IMPR)=184.673 E(VDW )=643.595 E(ELEC)=-20682.336 | | E(HARM)=0.000 E(CDIH)=31.598 E(NCS )=0.000 E(NOE )=69.406 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3378.323 E(kin)=8718.493 temperature=499.129 | | Etotal =-12096.815 grad(E)=36.010 E(BOND)=3307.668 E(ANGL)=2615.109 | | E(DIHE)=1824.443 E(IMPR)=184.176 E(VDW )=608.196 E(ELEC)=-20725.596 | | E(HARM)=0.000 E(CDIH)=23.503 E(NCS )=0.000 E(NOE )=65.685 | | 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)=41.297 E(kin)=37.434 temperature=2.143 | | Etotal =58.302 grad(E)=0.169 E(BOND)=55.801 E(ANGL)=43.182 | | E(DIHE)=8.898 E(IMPR)=4.924 E(VDW )=24.861 E(ELEC)=46.430 | | E(HARM)=0.000 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=5.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3650.227 E(kin)=8716.403 temperature=499.010 | | Etotal =-12366.630 grad(E)=35.930 E(BOND)=3316.709 E(ANGL)=2604.287 | | E(DIHE)=1834.443 E(IMPR)=181.079 E(VDW )=678.816 E(ELEC)=-21073.984 | | E(HARM)=0.000 E(CDIH)=21.681 E(NCS )=0.000 E(NOE )=70.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=564.156 E(kin)=77.229 temperature=4.421 | | Etotal =529.325 grad(E)=0.591 E(BOND)=85.211 E(ANGL)=89.196 | | E(DIHE)=17.349 E(IMPR)=13.813 E(VDW )=276.076 E(ELEC)=663.416 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=8.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3379.072 E(kin)=8758.511 temperature=501.420 | | Etotal =-12137.583 grad(E)=36.265 E(BOND)=3275.635 E(ANGL)=2585.253 | | E(DIHE)=1826.657 E(IMPR)=191.250 E(VDW )=621.322 E(ELEC)=-20739.388 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=85.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3343.315 E(kin)=8745.321 temperature=500.665 | | Etotal =-12088.637 grad(E)=36.057 E(BOND)=3312.827 E(ANGL)=2597.586 | | E(DIHE)=1833.856 E(IMPR)=185.081 E(VDW )=611.547 E(ELEC)=-20723.115 | | E(HARM)=0.000 E(CDIH)=22.237 E(NCS )=0.000 E(NOE )=71.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.767 E(kin)=58.000 temperature=3.320 | | Etotal =66.280 grad(E)=0.330 E(BOND)=62.151 E(ANGL)=50.509 | | E(DIHE)=7.230 E(IMPR)=4.247 E(VDW )=29.848 E(ELEC)=46.543 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3636.883 E(kin)=8717.661 temperature=499.082 | | Etotal =-12354.544 grad(E)=35.936 E(BOND)=3316.540 E(ANGL)=2603.995 | | E(DIHE)=1834.417 E(IMPR)=181.253 E(VDW )=675.892 E(ELEC)=-21058.729 | | E(HARM)=0.000 E(CDIH)=21.705 E(NCS )=0.000 E(NOE )=70.384 | | 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 1150 steps ----------------------- | E(kin)+E(total)=555.347 E(kin)=76.721 temperature=4.392 | | Etotal =520.968 grad(E)=0.582 E(BOND)=84.343 E(ANGL)=87.880 | | E(DIHE)=17.035 E(IMPR)=13.563 E(VDW )=270.427 E(ELEC)=652.839 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=8.407 | | 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 727036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3487.521 E(kin)=8729.420 temperature=499.755 | | Etotal =-12216.941 grad(E)=36.157 E(BOND)=3281.752 E(ANGL)=2586.823 | | E(DIHE)=1831.403 E(IMPR)=199.559 E(VDW )=478.388 E(ELEC)=-20681.383 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=71.507 | | 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)=-3429.213 E(kin)=8747.076 temperature=500.766 | | Etotal =-12176.290 grad(E)=35.966 E(BOND)=3278.906 E(ANGL)=2595.679 | | E(DIHE)=1826.465 E(IMPR)=192.288 E(VDW )=548.735 E(ELEC)=-20703.806 | | E(HARM)=0.000 E(CDIH)=19.416 E(NCS )=0.000 E(NOE )=66.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.742 E(kin)=54.187 temperature=3.102 | | Etotal =63.040 grad(E)=0.299 E(BOND)=47.173 E(ANGL)=46.892 | | E(DIHE)=8.722 E(IMPR)=6.710 E(VDW )=39.962 E(ELEC)=40.365 | | E(HARM)=0.000 E(CDIH)=4.853 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 1200 steps ----------------------------- | E(kin)+E(total)=-3628.230 E(kin)=8718.886 temperature=499.152 | | Etotal =-12347.116 grad(E)=35.937 E(BOND)=3314.972 E(ANGL)=2603.649 | | E(DIHE)=1834.086 E(IMPR)=181.713 E(VDW )=670.593 E(ELEC)=-21043.941 | | E(HARM)=0.000 E(CDIH)=21.609 E(NCS )=0.000 E(NOE )=70.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=545.274 E(kin)=76.143 temperature=4.359 | | Etotal =511.404 grad(E)=0.573 E(BOND)=83.467 E(ANGL)=86.576 | | E(DIHE)=16.846 E(IMPR)=13.528 E(VDW )=266.075 E(ELEC)=643.070 | | E(HARM)=0.000 E(CDIH)=5.558 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 | ------------------------------------------------------------------------------- NBONDS: found 726975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3420.028 E(kin)=8679.564 temperature=496.900 | | Etotal =-12099.591 grad(E)=36.292 E(BOND)=3307.436 E(ANGL)=2629.777 | | E(DIHE)=1858.100 E(IMPR)=196.155 E(VDW )=586.339 E(ELEC)=-20776.686 | | E(HARM)=0.000 E(CDIH)=15.212 E(NCS )=0.000 E(NOE )=84.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3468.538 E(kin)=8724.753 temperature=499.488 | | Etotal =-12193.290 grad(E)=35.850 E(BOND)=3291.240 E(ANGL)=2588.352 | | E(DIHE)=1842.160 E(IMPR)=197.267 E(VDW )=571.147 E(ELEC)=-20770.255 | | E(HARM)=0.000 E(CDIH)=18.479 E(NCS )=0.000 E(NOE )=68.321 | | 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)=33.869 E(kin)=43.042 temperature=2.464 | | Etotal =58.143 grad(E)=0.350 E(BOND)=49.461 E(ANGL)=45.464 | | E(DIHE)=7.577 E(IMPR)=3.313 E(VDW )=35.228 E(ELEC)=52.287 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=12.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3621.842 E(kin)=8719.121 temperature=499.165 | | Etotal =-12340.963 grad(E)=35.933 E(BOND)=3314.023 E(ANGL)=2603.037 | | E(DIHE)=1834.409 E(IMPR)=182.335 E(VDW )=666.616 E(ELEC)=-21032.993 | | E(HARM)=0.000 E(CDIH)=21.484 E(NCS )=0.000 E(NOE )=70.127 | | 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 1250 steps ----------------------- | E(kin)+E(total)=535.216 E(kin)=75.108 temperature=4.300 | | Etotal =502.112 grad(E)=0.566 E(BOND)=82.507 E(ANGL)=85.366 | | E(DIHE)=16.651 E(IMPR)=13.617 E(VDW )=261.522 E(ELEC)=632.442 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=8.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3548.275 E(kin)=8666.124 temperature=496.131 | | Etotal =-12214.399 grad(E)=36.199 E(BOND)=3365.737 E(ANGL)=2589.877 | | E(DIHE)=1816.994 E(IMPR)=179.751 E(VDW )=604.990 E(ELEC)=-20847.336 | | E(HARM)=0.000 E(CDIH)=20.226 E(NCS )=0.000 E(NOE )=55.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3462.140 E(kin)=8749.771 temperature=500.920 | | Etotal =-12211.910 grad(E)=35.793 E(BOND)=3279.679 E(ANGL)=2601.741 | | E(DIHE)=1842.265 E(IMPR)=186.424 E(VDW )=587.323 E(ELEC)=-20793.430 | | E(HARM)=0.000 E(CDIH)=19.598 E(NCS )=0.000 E(NOE )=64.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.128 E(kin)=57.506 temperature=3.292 | | Etotal =82.520 grad(E)=0.358 E(BOND)=53.451 E(ANGL)=56.198 | | E(DIHE)=15.457 E(IMPR)=4.763 E(VDW )=27.060 E(ELEC)=34.352 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=9.803 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3615.700 E(kin)=8720.300 temperature=499.233 | | Etotal =-12336.000 grad(E)=35.928 E(BOND)=3312.702 E(ANGL)=2602.987 | | E(DIHE)=1834.711 E(IMPR)=182.492 E(VDW )=663.566 E(ELEC)=-21023.779 | | E(HARM)=0.000 E(CDIH)=21.412 E(NCS )=0.000 E(NOE )=69.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=525.831 E(kin)=74.741 temperature=4.279 | | Etotal =493.252 grad(E)=0.561 E(BOND)=81.848 E(ANGL)=84.431 | | E(DIHE)=16.675 E(IMPR)=13.408 E(VDW )=256.951 E(ELEC)=621.905 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=8.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3502.887 E(kin)=8670.272 temperature=496.369 | | Etotal =-12173.159 grad(E)=36.035 E(BOND)=3391.085 E(ANGL)=2558.430 | | E(DIHE)=1856.371 E(IMPR)=204.325 E(VDW )=752.418 E(ELEC)=-21002.206 | | E(HARM)=0.000 E(CDIH)=17.098 E(NCS )=0.000 E(NOE )=49.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3483.850 E(kin)=8727.841 temperature=499.664 | | Etotal =-12211.691 grad(E)=35.736 E(BOND)=3277.333 E(ANGL)=2570.308 | | E(DIHE)=1829.717 E(IMPR)=193.181 E(VDW )=641.562 E(ELEC)=-20808.566 | | E(HARM)=0.000 E(CDIH)=18.692 E(NCS )=0.000 E(NOE )=66.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.440 E(kin)=54.590 temperature=3.125 | | Etotal =60.596 grad(E)=0.353 E(BOND)=52.037 E(ANGL)=39.009 | | E(DIHE)=8.814 E(IMPR)=10.145 E(VDW )=70.030 E(ELEC)=111.096 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=6.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3610.817 E(kin)=8720.579 temperature=499.249 | | Etotal =-12331.396 grad(E)=35.921 E(BOND)=3311.392 E(ANGL)=2601.777 | | E(DIHE)=1834.526 E(IMPR)=182.888 E(VDW )=662.751 E(ELEC)=-21015.808 | | E(HARM)=0.000 E(CDIH)=21.311 E(NCS )=0.000 E(NOE )=69.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=516.650 E(kin)=74.106 temperature=4.243 | | Etotal =484.741 grad(E)=0.555 E(BOND)=81.215 E(ANGL)=83.421 | | E(DIHE)=16.478 E(IMPR)=13.454 E(VDW )=252.542 E(ELEC)=612.005 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=8.702 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3504.572 E(kin)=8792.624 temperature=503.373 | | Etotal =-12297.196 grad(E)=35.645 E(BOND)=3277.156 E(ANGL)=2536.836 | | E(DIHE)=1816.520 E(IMPR)=206.623 E(VDW )=630.096 E(ELEC)=-20852.590 | | E(HARM)=0.000 E(CDIH)=18.929 E(NCS )=0.000 E(NOE )=69.235 | | 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)=-3485.248 E(kin)=8736.275 temperature=500.147 | | Etotal =-12221.522 grad(E)=35.766 E(BOND)=3265.844 E(ANGL)=2584.874 | | E(DIHE)=1841.893 E(IMPR)=203.103 E(VDW )=683.029 E(ELEC)=-20882.646 | | E(HARM)=0.000 E(CDIH)=18.697 E(NCS )=0.000 E(NOE )=63.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.454 E(kin)=48.486 temperature=2.776 | | Etotal =53.421 grad(E)=0.309 E(BOND)=55.041 E(ANGL)=38.046 | | E(DIHE)=9.579 E(IMPR)=4.948 E(VDW )=31.636 E(ELEC)=41.785 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=6.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3606.332 E(kin)=8721.140 temperature=499.281 | | Etotal =-12327.472 grad(E)=35.915 E(BOND)=3309.765 E(ANGL)=2601.173 | | E(DIHE)=1834.789 E(IMPR)=183.610 E(VDW )=663.475 E(ELEC)=-21011.053 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=69.551 | | 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 1400 steps ----------------------- | E(kin)+E(total)=507.890 E(kin)=73.403 temperature=4.202 | | Etotal =476.549 grad(E)=0.549 E(BOND)=80.870 E(ANGL)=82.292 | | E(DIHE)=16.339 E(IMPR)=13.766 E(VDW )=248.092 E(ELEC)=601.537 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=8.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3456.150 E(kin)=8688.060 temperature=497.387 | | Etotal =-12144.210 grad(E)=35.429 E(BOND)=3320.665 E(ANGL)=2534.002 | | E(DIHE)=1827.728 E(IMPR)=195.846 E(VDW )=470.238 E(ELEC)=-20587.826 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=80.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3503.480 E(kin)=8724.016 temperature=499.445 | | Etotal =-12227.496 grad(E)=35.751 E(BOND)=3230.950 E(ANGL)=2585.168 | | E(DIHE)=1813.249 E(IMPR)=198.126 E(VDW )=521.825 E(ELEC)=-20673.666 | | E(HARM)=0.000 E(CDIH)=21.990 E(NCS )=0.000 E(NOE )=74.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.561 E(kin)=44.936 temperature=2.573 | | Etotal =56.094 grad(E)=0.298 E(BOND)=57.384 E(ANGL)=45.094 | | E(DIHE)=6.215 E(IMPR)=9.745 E(VDW )=36.948 E(ELEC)=95.036 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=9.282 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3602.785 E(kin)=8721.239 temperature=499.286 | | Etotal =-12324.024 grad(E)=35.910 E(BOND)=3307.047 E(ANGL)=2600.621 | | E(DIHE)=1834.046 E(IMPR)=184.111 E(VDW )=658.591 E(ELEC)=-20999.419 | | E(HARM)=0.000 E(CDIH)=21.244 E(NCS )=0.000 E(NOE )=69.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=499.433 E(kin)=72.609 temperature=4.157 | | Etotal =468.732 grad(E)=0.543 E(BOND)=81.455 E(ANGL)=81.346 | | E(DIHE)=16.570 E(IMPR)=13.901 E(VDW )=245.239 E(ELEC)=594.534 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=8.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3324.980 E(kin)=8762.035 temperature=501.622 | | Etotal =-12087.015 grad(E)=35.957 E(BOND)=3404.844 E(ANGL)=2554.218 | | E(DIHE)=1822.241 E(IMPR)=193.743 E(VDW )=629.595 E(ELEC)=-20766.543 | | E(HARM)=0.000 E(CDIH)=16.569 E(NCS )=0.000 E(NOE )=58.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3344.233 E(kin)=8720.813 temperature=499.262 | | Etotal =-12065.046 grad(E)=35.946 E(BOND)=3269.669 E(ANGL)=2589.725 | | E(DIHE)=1825.205 E(IMPR)=194.963 E(VDW )=544.044 E(ELEC)=-20587.939 | | E(HARM)=0.000 E(CDIH)=25.234 E(NCS )=0.000 E(NOE )=74.053 | | 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)=36.673 E(kin)=56.422 temperature=3.230 | | Etotal =57.333 grad(E)=0.333 E(BOND)=59.370 E(ANGL)=33.800 | | E(DIHE)=5.405 E(IMPR)=4.361 E(VDW )=80.913 E(ELEC)=78.235 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3594.167 E(kin)=8721.225 temperature=499.286 | | Etotal =-12315.392 grad(E)=35.911 E(BOND)=3305.801 E(ANGL)=2600.258 | | E(DIHE)=1833.752 E(IMPR)=184.473 E(VDW )=654.772 E(ELEC)=-20985.703 | | E(HARM)=0.000 E(CDIH)=21.377 E(NCS )=0.000 E(NOE )=69.878 | | 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 1500 steps ----------------------- | E(kin)+E(total)=493.273 E(kin)=72.128 temperature=4.129 | | Etotal =463.310 grad(E)=0.538 E(BOND)=81.094 E(ANGL)=80.240 | | E(DIHE)=16.398 E(IMPR)=13.829 E(VDW )=242.443 E(ELEC)=589.362 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=8.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3441.513 E(kin)=8719.683 temperature=499.197 | | Etotal =-12161.197 grad(E)=35.673 E(BOND)=3245.209 E(ANGL)=2638.395 | | E(DIHE)=1794.507 E(IMPR)=183.110 E(VDW )=593.758 E(ELEC)=-20707.054 | | E(HARM)=0.000 E(CDIH)=18.627 E(NCS )=0.000 E(NOE )=72.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3407.504 E(kin)=8746.772 temperature=500.748 | | Etotal =-12154.276 grad(E)=35.853 E(BOND)=3250.704 E(ANGL)=2593.919 | | E(DIHE)=1816.208 E(IMPR)=188.205 E(VDW )=593.466 E(ELEC)=-20691.698 | | E(HARM)=0.000 E(CDIH)=23.574 E(NCS )=0.000 E(NOE )=71.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.250 E(kin)=53.755 temperature=3.077 | | Etotal =57.520 grad(E)=0.296 E(BOND)=49.552 E(ANGL)=49.580 | | E(DIHE)=9.351 E(IMPR)=2.731 E(VDW )=27.488 E(ELEC)=49.190 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=12.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3588.146 E(kin)=8722.049 temperature=499.333 | | Etotal =-12310.194 grad(E)=35.909 E(BOND)=3304.024 E(ANGL)=2600.053 | | E(DIHE)=1833.186 E(IMPR)=184.593 E(VDW )=652.795 E(ELEC)=-20976.219 | | E(HARM)=0.000 E(CDIH)=21.448 E(NCS )=0.000 E(NOE )=69.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=486.415 E(kin)=71.751 temperature=4.108 | | Etotal =456.781 grad(E)=0.532 E(BOND)=80.858 E(ANGL)=79.444 | | E(DIHE)=16.512 E(IMPR)=13.629 E(VDW )=238.797 E(ELEC)=582.168 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=8.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3416.719 E(kin)=8678.447 temperature=496.837 | | Etotal =-12095.166 grad(E)=36.188 E(BOND)=3331.922 E(ANGL)=2668.496 | | E(DIHE)=1813.580 E(IMPR)=187.422 E(VDW )=567.900 E(ELEC)=-20748.815 | | E(HARM)=0.000 E(CDIH)=25.322 E(NCS )=0.000 E(NOE )=59.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3424.083 E(kin)=8730.684 temperature=499.827 | | Etotal =-12154.767 grad(E)=35.806 E(BOND)=3252.604 E(ANGL)=2588.856 | | E(DIHE)=1806.866 E(IMPR)=184.676 E(VDW )=548.066 E(ELEC)=-20630.207 | | E(HARM)=0.000 E(CDIH)=22.606 E(NCS )=0.000 E(NOE )=71.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.673 E(kin)=67.297 temperature=3.853 | | Etotal =76.014 grad(E)=0.258 E(BOND)=57.739 E(ANGL)=38.839 | | E(DIHE)=10.512 E(IMPR)=3.835 E(VDW )=31.718 E(ELEC)=56.028 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=5.286 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3583.019 E(kin)=8722.319 temperature=499.348 | | Etotal =-12305.337 grad(E)=35.906 E(BOND)=3302.417 E(ANGL)=2599.703 | | E(DIHE)=1832.363 E(IMPR)=184.596 E(VDW )=649.522 E(ELEC)=-20965.406 | | E(HARM)=0.000 E(CDIH)=21.484 E(NCS )=0.000 E(NOE )=69.983 | | 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 1600 steps ----------------------- | E(kin)+E(total)=479.675 E(kin)=71.632 temperature=4.101 | | Etotal =450.600 grad(E)=0.526 E(BOND)=80.734 E(ANGL)=78.518 | | E(DIHE)=16.987 E(IMPR)=13.431 E(VDW )=235.808 E(ELEC)=576.239 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=8.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3419.475 E(kin)=8716.741 temperature=499.029 | | Etotal =-12136.216 grad(E)=36.063 E(BOND)=3271.611 E(ANGL)=2596.702 | | E(DIHE)=1828.508 E(IMPR)=206.187 E(VDW )=445.120 E(ELEC)=-20591.682 | | E(HARM)=0.000 E(CDIH)=33.319 E(NCS )=0.000 E(NOE )=74.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3421.087 E(kin)=8735.529 temperature=500.104 | | Etotal =-12156.616 grad(E)=35.776 E(BOND)=3256.939 E(ANGL)=2557.618 | | E(DIHE)=1828.684 E(IMPR)=198.593 E(VDW )=514.984 E(ELEC)=-20599.008 | | E(HARM)=0.000 E(CDIH)=20.796 E(NCS )=0.000 E(NOE )=64.779 | | 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)=16.215 E(kin)=40.683 temperature=2.329 | | Etotal =41.455 grad(E)=0.175 E(BOND)=56.839 E(ANGL)=42.922 | | E(DIHE)=11.313 E(IMPR)=9.240 E(VDW )=51.449 E(ELEC)=55.366 | | E(HARM)=0.000 E(CDIH)=3.768 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3578.112 E(kin)=8722.719 temperature=499.371 | | Etotal =-12300.831 grad(E)=35.902 E(BOND)=3301.039 E(ANGL)=2598.428 | | E(DIHE)=1832.252 E(IMPR)=185.020 E(VDW )=645.445 E(ELEC)=-20954.303 | | E(HARM)=0.000 E(CDIH)=21.463 E(NCS )=0.000 E(NOE )=69.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=473.175 E(kin)=70.929 temperature=4.061 | | Etotal =444.511 grad(E)=0.519 E(BOND)=80.493 E(ANGL)=78.013 | | E(DIHE)=16.855 E(IMPR)=13.538 E(VDW )=233.522 E(ELEC)=570.987 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=8.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3323.896 E(kin)=8647.479 temperature=495.064 | | Etotal =-11971.375 grad(E)=36.196 E(BOND)=3292.541 E(ANGL)=2661.128 | | E(DIHE)=1827.203 E(IMPR)=206.727 E(VDW )=568.230 E(ELEC)=-20611.722 | | E(HARM)=0.000 E(CDIH)=26.761 E(NCS )=0.000 E(NOE )=57.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3447.825 E(kin)=8720.541 temperature=499.246 | | Etotal =-12168.366 grad(E)=35.741 E(BOND)=3250.830 E(ANGL)=2569.243 | | E(DIHE)=1816.446 E(IMPR)=200.434 E(VDW )=567.846 E(ELEC)=-20657.431 | | E(HARM)=0.000 E(CDIH)=21.377 E(NCS )=0.000 E(NOE )=62.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.906 E(kin)=64.331 temperature=3.683 | | Etotal =90.742 grad(E)=0.218 E(BOND)=57.625 E(ANGL)=39.597 | | E(DIHE)=12.851 E(IMPR)=4.887 E(VDW )=42.223 E(ELEC)=43.643 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=7.698 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3574.280 E(kin)=8722.655 temperature=499.367 | | Etotal =-12296.935 grad(E)=35.897 E(BOND)=3299.562 E(ANGL)=2597.570 | | E(DIHE)=1831.787 E(IMPR)=185.473 E(VDW )=643.163 E(ELEC)=-20945.571 | | E(HARM)=0.000 E(CDIH)=21.461 E(NCS )=0.000 E(NOE )=69.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=466.769 E(kin)=70.745 temperature=4.050 | | Etotal =438.773 grad(E)=0.513 E(BOND)=80.363 E(ANGL)=77.314 | | E(DIHE)=16.962 E(IMPR)=13.615 E(VDW )=230.549 E(ELEC)=564.809 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=8.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3345.432 E(kin)=8793.045 temperature=503.397 | | Etotal =-12138.478 grad(E)=35.835 E(BOND)=3160.004 E(ANGL)=2565.099 | | E(DIHE)=1812.649 E(IMPR)=203.286 E(VDW )=498.657 E(ELEC)=-20462.657 | | E(HARM)=0.000 E(CDIH)=23.529 E(NCS )=0.000 E(NOE )=60.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3340.547 E(kin)=8739.999 temperature=500.360 | | Etotal =-12080.546 grad(E)=35.851 E(BOND)=3256.535 E(ANGL)=2588.360 | | E(DIHE)=1839.764 E(IMPR)=194.198 E(VDW )=573.737 E(ELEC)=-20617.499 | | E(HARM)=0.000 E(CDIH)=21.909 E(NCS )=0.000 E(NOE )=62.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.113 E(kin)=54.493 temperature=3.120 | | Etotal =62.746 grad(E)=0.262 E(BOND)=62.985 E(ANGL)=44.729 | | E(DIHE)=10.125 E(IMPR)=5.947 E(VDW )=47.771 E(ELEC)=74.003 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=6.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3567.602 E(kin)=8723.150 temperature=499.396 | | Etotal =-12290.752 grad(E)=35.896 E(BOND)=3298.333 E(ANGL)=2597.307 | | E(DIHE)=1832.015 E(IMPR)=185.722 E(VDW )=641.179 E(ELEC)=-20936.198 | | E(HARM)=0.000 E(CDIH)=21.474 E(NCS )=0.000 E(NOE )=69.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=461.738 E(kin)=70.392 temperature=4.030 | | Etotal =434.089 grad(E)=0.508 E(BOND)=80.240 E(ANGL)=76.591 | | E(DIHE)=16.858 E(IMPR)=13.535 E(VDW )=227.669 E(ELEC)=559.499 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=8.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3378.201 E(kin)=8694.458 temperature=497.753 | | Etotal =-12072.659 grad(E)=35.943 E(BOND)=3250.498 E(ANGL)=2583.659 | | E(DIHE)=1843.832 E(IMPR)=191.103 E(VDW )=496.859 E(ELEC)=-20526.571 | | E(HARM)=0.000 E(CDIH)=17.105 E(NCS )=0.000 E(NOE )=70.858 | | 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)=-3382.251 E(kin)=8735.378 temperature=500.096 | | Etotal =-12117.629 grad(E)=35.778 E(BOND)=3233.350 E(ANGL)=2550.099 | | E(DIHE)=1829.761 E(IMPR)=190.916 E(VDW )=544.181 E(ELEC)=-20554.857 | | E(HARM)=0.000 E(CDIH)=23.062 E(NCS )=0.000 E(NOE )=65.859 | | 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)=18.898 E(kin)=46.743 temperature=2.676 | | Etotal =48.417 grad(E)=0.255 E(BOND)=57.966 E(ANGL)=29.245 | | E(DIHE)=14.572 E(IMPR)=8.073 E(VDW )=32.101 E(ELEC)=39.421 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=4.981 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3562.453 E(kin)=8723.490 temperature=499.415 | | Etotal =-12285.943 grad(E)=35.893 E(BOND)=3296.528 E(ANGL)=2595.995 | | E(DIHE)=1831.952 E(IMPR)=185.867 E(VDW )=638.485 E(ELEC)=-20925.605 | | E(HARM)=0.000 E(CDIH)=21.518 E(NCS )=0.000 E(NOE )=69.317 | | 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 1800 steps ----------------------- | E(kin)+E(total)=456.308 E(kin)=69.872 temperature=4.000 | | Etotal =429.038 grad(E)=0.503 E(BOND)=80.417 E(ANGL)=76.074 | | E(DIHE)=16.803 E(IMPR)=13.441 E(VDW )=225.114 E(ELEC)=555.260 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=8.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3384.023 E(kin)=8821.547 temperature=505.029 | | Etotal =-12205.570 grad(E)=35.633 E(BOND)=3162.187 E(ANGL)=2582.488 | | E(DIHE)=1816.174 E(IMPR)=198.953 E(VDW )=491.211 E(ELEC)=-20562.492 | | E(HARM)=0.000 E(CDIH)=27.148 E(NCS )=0.000 E(NOE )=78.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3387.254 E(kin)=8737.594 temperature=500.223 | | Etotal =-12124.848 grad(E)=35.782 E(BOND)=3232.214 E(ANGL)=2597.855 | | E(DIHE)=1827.360 E(IMPR)=199.478 E(VDW )=499.471 E(ELEC)=-20575.516 | | E(HARM)=0.000 E(CDIH)=20.597 E(NCS )=0.000 E(NOE )=73.693 | | 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)=36.802 E(kin)=55.741 temperature=3.191 | | Etotal =62.975 grad(E)=0.220 E(BOND)=65.400 E(ANGL)=36.850 | | E(DIHE)=9.170 E(IMPR)=5.753 E(VDW )=22.189 E(ELEC)=44.568 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=5.667 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3557.718 E(kin)=8723.871 temperature=499.437 | | Etotal =-12281.589 grad(E)=35.890 E(BOND)=3294.790 E(ANGL)=2596.046 | | E(DIHE)=1831.828 E(IMPR)=186.234 E(VDW )=634.728 E(ELEC)=-20916.143 | | E(HARM)=0.000 E(CDIH)=21.493 E(NCS )=0.000 E(NOE )=69.436 | | 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 1850 steps ----------------------- | E(kin)+E(total)=451.036 E(kin)=69.566 temperature=3.983 | | Etotal =424.132 grad(E)=0.498 E(BOND)=80.725 E(ANGL)=75.284 | | E(DIHE)=16.659 E(IMPR)=13.473 E(VDW )=223.222 E(ELEC)=550.688 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=8.771 | | 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 733367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3373.070 E(kin)=8791.827 temperature=503.328 | | Etotal =-12164.897 grad(E)=35.759 E(BOND)=3177.325 E(ANGL)=2560.284 | | E(DIHE)=1831.237 E(IMPR)=175.961 E(VDW )=517.376 E(ELEC)=-20512.638 | | E(HARM)=0.000 E(CDIH)=30.054 E(NCS )=0.000 E(NOE )=55.504 | | 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)=-3333.817 E(kin)=8731.687 temperature=499.885 | | Etotal =-12065.504 grad(E)=35.816 E(BOND)=3237.577 E(ANGL)=2558.799 | | E(DIHE)=1833.791 E(IMPR)=189.057 E(VDW )=505.779 E(ELEC)=-20479.653 | | E(HARM)=0.000 E(CDIH)=19.672 E(NCS )=0.000 E(NOE )=69.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.319 E(kin)=49.682 temperature=2.844 | | Etotal =61.724 grad(E)=0.166 E(BOND)=36.576 E(ANGL)=36.787 | | E(DIHE)=9.797 E(IMPR)=7.065 E(VDW )=31.979 E(ELEC)=54.378 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=9.773 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3551.826 E(kin)=8724.077 temperature=499.449 | | Etotal =-12275.903 grad(E)=35.888 E(BOND)=3293.284 E(ANGL)=2595.065 | | E(DIHE)=1831.880 E(IMPR)=186.309 E(VDW )=631.334 E(ELEC)=-20904.656 | | E(HARM)=0.000 E(CDIH)=21.445 E(NCS )=0.000 E(NOE )=69.437 | | 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 1900 steps ----------------------- | E(kin)+E(total)=446.566 E(kin)=69.127 temperature=3.957 | | Etotal =420.061 grad(E)=0.492 E(BOND)=80.400 E(ANGL)=74.764 | | E(DIHE)=16.518 E(IMPR)=13.352 E(VDW )=221.291 E(ELEC)=547.939 | | E(HARM)=0.000 E(CDIH)=5.501 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 735053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3369.986 E(kin)=8689.920 temperature=497.493 | | Etotal =-12059.906 grad(E)=35.836 E(BOND)=3204.146 E(ANGL)=2582.794 | | E(DIHE)=1836.635 E(IMPR)=184.072 E(VDW )=520.864 E(ELEC)=-20475.153 | | E(HARM)=0.000 E(CDIH)=21.501 E(NCS )=0.000 E(NOE )=65.235 | | 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)=-3363.587 E(kin)=8730.829 temperature=499.835 | | Etotal =-12094.416 grad(E)=35.773 E(BOND)=3233.903 E(ANGL)=2545.693 | | E(DIHE)=1838.700 E(IMPR)=186.540 E(VDW )=540.668 E(ELEC)=-20524.668 | | E(HARM)=0.000 E(CDIH)=19.237 E(NCS )=0.000 E(NOE )=65.510 | | 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)=35.386 E(kin)=45.567 temperature=2.609 | | Etotal =53.066 grad(E)=0.154 E(BOND)=37.343 E(ANGL)=35.147 | | E(DIHE)=5.092 E(IMPR)=8.579 E(VDW )=35.048 E(ELEC)=31.409 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=6.597 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3546.999 E(kin)=8724.250 temperature=499.459 | | Etotal =-12271.249 grad(E)=35.885 E(BOND)=3291.761 E(ANGL)=2593.799 | | E(DIHE)=1832.055 E(IMPR)=186.315 E(VDW )=629.009 E(ELEC)=-20894.913 | | E(HARM)=0.000 E(CDIH)=21.388 E(NCS )=0.000 E(NOE )=69.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=441.843 E(kin)=68.632 temperature=3.929 | | Etotal =415.718 grad(E)=0.487 E(BOND)=80.139 E(ANGL)=74.424 | | E(DIHE)=16.361 E(IMPR)=13.251 E(VDW )=218.977 E(ELEC)=544.216 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=8.771 | | 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 736149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3491.795 E(kin)=8735.366 temperature=500.095 | | Etotal =-12227.161 grad(E)=35.868 E(BOND)=3224.299 E(ANGL)=2517.161 | | E(DIHE)=1830.104 E(IMPR)=188.630 E(VDW )=624.011 E(ELEC)=-20683.269 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=60.529 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3406.861 E(kin)=8750.425 temperature=500.957 | | Etotal =-12157.286 grad(E)=35.729 E(BOND)=3230.480 E(ANGL)=2539.163 | | E(DIHE)=1820.894 E(IMPR)=183.605 E(VDW )=537.562 E(ELEC)=-20555.968 | | E(HARM)=0.000 E(CDIH)=18.602 E(NCS )=0.000 E(NOE )=68.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.227 E(kin)=36.495 temperature=2.089 | | Etotal =60.792 grad(E)=0.113 E(BOND)=38.126 E(ANGL)=29.375 | | E(DIHE)=11.288 E(IMPR)=7.304 E(VDW )=23.481 E(ELEC)=46.556 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=8.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3543.496 E(kin)=8724.905 temperature=499.496 | | Etotal =-12268.400 grad(E)=35.881 E(BOND)=3290.229 E(ANGL)=2592.434 | | E(DIHE)=1831.776 E(IMPR)=186.247 E(VDW )=626.723 E(ELEC)=-20886.440 | | E(HARM)=0.000 E(CDIH)=21.319 E(NCS )=0.000 E(NOE )=69.312 | | 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 2000 steps ----------------------- | E(kin)+E(total)=436.889 E(kin)=68.137 temperature=3.901 | | Etotal =410.987 grad(E)=0.482 E(BOND)=79.935 E(ANGL)=74.127 | | E(DIHE)=16.347 E(IMPR)=13.142 E(VDW )=216.725 E(ELEC)=540.020 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=8.759 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.00502 -0.03053 0.01592 ang. mom. [amu A/ps] : -4794.14840-164066.34239-177200.22487 kin. ener. [Kcal/mol] : 0.42400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/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 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 736887 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)=-674.413 E(kin)=8802.040 temperature=503.912 | | Etotal =-9476.453 grad(E)=45.276 E(BOND)=4619.699 E(ANGL)=2576.948 | | E(DIHE)=3050.174 E(IMPR)=264.082 E(VDW )=624.011 E(ELEC)=-20683.269 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=60.529 | | 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 736829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1982.196 E(kin)=8763.133 temperature=501.685 | | Etotal =-10745.329 grad(E)=39.667 E(BOND)=3315.198 E(ANGL)=2529.967 | | E(DIHE)=2904.352 E(IMPR)=227.822 E(VDW )=534.745 E(ELEC)=-20342.506 | | E(HARM)=0.000 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=68.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.902 E(kin)=8883.351 temperature=508.567 | | Etotal =-10687.252 grad(E)=39.723 E(BOND)=3411.052 E(ANGL)=2510.586 | | E(DIHE)=2939.800 E(IMPR)=232.296 E(VDW )=600.127 E(ELEC)=-20479.541 | | E(HARM)=0.000 E(CDIH)=23.649 E(NCS )=0.000 E(NOE )=74.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=301.838 E(kin)=296.364 temperature=16.967 | | Etotal =195.163 grad(E)=1.239 E(BOND)=168.685 E(ANGL)=73.937 | | E(DIHE)=38.718 E(IMPR)=13.978 E(VDW )=34.375 E(ELEC)=109.489 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=10.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1991.063 E(kin)=8745.375 temperature=500.668 | | Etotal =-10736.438 grad(E)=39.429 E(BOND)=3360.089 E(ANGL)=2479.754 | | E(DIHE)=2934.563 E(IMPR)=215.041 E(VDW )=543.703 E(ELEC)=-20363.863 | | E(HARM)=0.000 E(CDIH)=22.028 E(NCS )=0.000 E(NOE )=72.247 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2047.871 E(kin)=8734.529 temperature=500.047 | | Etotal =-10782.400 grad(E)=39.442 E(BOND)=3340.869 E(ANGL)=2479.149 | | E(DIHE)=2910.720 E(IMPR)=218.955 E(VDW )=509.438 E(ELEC)=-20335.773 | | E(HARM)=0.000 E(CDIH)=23.272 E(NCS )=0.000 E(NOE )=70.969 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.587 E(kin)=90.218 temperature=5.165 | | Etotal =95.124 grad(E)=0.507 E(BOND)=74.629 E(ANGL)=45.075 | | E(DIHE)=16.550 E(IMPR)=6.011 E(VDW )=20.942 E(ELEC)=47.950 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=8.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1925.887 E(kin)=8808.940 temperature=504.307 | | Etotal =-10734.826 grad(E)=39.583 E(BOND)=3375.961 E(ANGL)=2494.868 | | E(DIHE)=2925.260 E(IMPR)=225.625 E(VDW )=554.782 E(ELEC)=-20407.657 | | E(HARM)=0.000 E(CDIH)=23.460 E(NCS )=0.000 E(NOE )=72.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=246.910 E(kin)=231.349 temperature=13.245 | | Etotal =160.723 grad(E)=0.957 E(BOND)=135.068 E(ANGL)=63.216 | | E(DIHE)=33.134 E(IMPR)=12.659 E(VDW )=53.537 E(ELEC)=110.954 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=9.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2053.962 E(kin)=8867.940 temperature=507.685 | | Etotal =-10921.903 grad(E)=38.816 E(BOND)=3215.601 E(ANGL)=2455.778 | | E(DIHE)=2902.847 E(IMPR)=199.431 E(VDW )=476.544 E(ELEC)=-20276.532 | | E(HARM)=0.000 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=84.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2071.336 E(kin)=8743.682 temperature=500.571 | | Etotal =-10815.018 grad(E)=39.323 E(BOND)=3320.911 E(ANGL)=2479.322 | | E(DIHE)=2907.592 E(IMPR)=210.746 E(VDW )=457.932 E(ELEC)=-20291.736 | | E(HARM)=0.000 E(CDIH)=23.615 E(NCS )=0.000 E(NOE )=76.601 | | 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)=32.318 E(kin)=83.273 temperature=4.767 | | Etotal =79.700 grad(E)=0.293 E(BOND)=71.920 E(ANGL)=41.830 | | E(DIHE)=8.322 E(IMPR)=4.652 E(VDW )=42.356 E(ELEC)=61.876 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=6.646 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1974.370 E(kin)=8787.187 temperature=503.062 | | Etotal =-10761.557 grad(E)=39.496 E(BOND)=3357.611 E(ANGL)=2489.686 | | E(DIHE)=2919.371 E(IMPR)=220.666 E(VDW )=522.499 E(ELEC)=-20369.017 | | E(HARM)=0.000 E(CDIH)=23.512 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.758 E(kin)=197.331 temperature=11.297 | | Etotal =144.110 grad(E)=0.809 E(BOND)=120.664 E(ANGL)=57.455 | | E(DIHE)=28.712 E(IMPR)=12.777 E(VDW )=67.774 E(ELEC)=111.667 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=8.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2143.691 E(kin)=8821.206 temperature=505.009 | | Etotal =-10964.897 grad(E)=38.640 E(BOND)=3291.608 E(ANGL)=2428.028 | | E(DIHE)=2909.009 E(IMPR)=207.814 E(VDW )=610.623 E(ELEC)=-20509.424 | | E(HARM)=0.000 E(CDIH)=25.658 E(NCS )=0.000 E(NOE )=71.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2089.928 E(kin)=8744.019 temperature=500.591 | | Etotal =-10833.947 grad(E)=39.207 E(BOND)=3312.188 E(ANGL)=2511.845 | | E(DIHE)=2908.881 E(IMPR)=209.322 E(VDW )=565.393 E(ELEC)=-20443.268 | | E(HARM)=0.000 E(CDIH)=22.826 E(NCS )=0.000 E(NOE )=78.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.968 E(kin)=82.527 temperature=4.725 | | Etotal =87.631 grad(E)=0.481 E(BOND)=60.473 E(ANGL)=41.097 | | E(DIHE)=16.324 E(IMPR)=5.128 E(VDW )=42.820 E(ELEC)=54.273 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2003.259 E(kin)=8776.395 temperature=502.444 | | Etotal =-10779.654 grad(E)=39.424 E(BOND)=3346.255 E(ANGL)=2495.226 | | E(DIHE)=2916.748 E(IMPR)=217.830 E(VDW )=533.222 E(ELEC)=-20387.580 | | E(HARM)=0.000 E(CDIH)=23.340 E(NCS )=0.000 E(NOE )=75.304 | | 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 200 steps ----------------------- | E(kin)+E(total)=192.107 E(kin)=176.796 temperature=10.121 | | Etotal =135.934 grad(E)=0.751 E(BOND)=110.549 E(ANGL)=54.682 | | E(DIHE)=26.562 E(IMPR)=12.375 E(VDW )=65.179 E(ELEC)=105.462 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=8.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.04790 0.01739 -0.00261 ang. mom. [amu A/ps] : -4053.02434-258179.46424 68697.97140 kin. ener. [Kcal/mol] : 0.91167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2817.439 E(kin)=8069.634 temperature=461.982 | | Etotal =-10887.073 grad(E)=37.971 E(BOND)=3222.654 E(ANGL)=2491.681 | | E(DIHE)=2909.009 E(IMPR)=290.939 E(VDW )=610.623 E(ELEC)=-20509.424 | | E(HARM)=0.000 E(CDIH)=25.658 E(NCS )=0.000 E(NOE )=71.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2997.530 E(kin)=8345.059 temperature=477.750 | | Etotal =-11342.589 grad(E)=36.178 E(BOND)=2923.314 E(ANGL)=2313.326 | | E(DIHE)=2888.640 E(IMPR)=226.791 E(VDW )=573.504 E(ELEC)=-20383.951 | | E(HARM)=0.000 E(CDIH)=26.749 E(NCS )=0.000 E(NOE )=89.039 | | 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)=-2952.025 E(kin)=8321.406 temperature=476.396 | | Etotal =-11273.431 grad(E)=36.380 E(BOND)=2945.766 E(ANGL)=2350.608 | | E(DIHE)=2890.863 E(IMPR)=248.361 E(VDW )=601.262 E(ELEC)=-20412.134 | | E(HARM)=0.000 E(CDIH)=26.504 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.777 E(kin)=82.329 temperature=4.713 | | Etotal =75.790 grad(E)=0.429 E(BOND)=63.987 E(ANGL)=39.600 | | E(DIHE)=7.217 E(IMPR)=15.031 E(VDW )=14.605 E(ELEC)=36.368 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=7.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3050.497 E(kin)=8256.656 temperature=472.689 | | Etotal =-11307.153 grad(E)=36.650 E(BOND)=3000.795 E(ANGL)=2295.010 | | E(DIHE)=2881.956 E(IMPR)=241.438 E(VDW )=531.422 E(ELEC)=-20346.436 | | E(HARM)=0.000 E(CDIH)=22.299 E(NCS )=0.000 E(NOE )=66.363 | | 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)=-2998.660 E(kin)=8303.445 temperature=475.368 | | Etotal =-11302.105 grad(E)=36.344 E(BOND)=2942.426 E(ANGL)=2321.294 | | E(DIHE)=2878.959 E(IMPR)=230.518 E(VDW )=542.850 E(ELEC)=-20311.641 | | E(HARM)=0.000 E(CDIH)=24.414 E(NCS )=0.000 E(NOE )=69.077 | | 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)=31.505 E(kin)=68.204 temperature=3.905 | | Etotal =72.210 grad(E)=0.202 E(BOND)=56.372 E(ANGL)=36.151 | | E(DIHE)=9.193 E(IMPR)=6.887 E(VDW )=34.305 E(ELEC)=32.242 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2975.343 E(kin)=8312.425 temperature=475.882 | | Etotal =-11287.768 grad(E)=36.362 E(BOND)=2944.096 E(ANGL)=2335.951 | | E(DIHE)=2884.911 E(IMPR)=239.440 E(VDW )=572.056 E(ELEC)=-20361.888 | | E(HARM)=0.000 E(CDIH)=25.459 E(NCS )=0.000 E(NOE )=72.207 | | 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 100 steps ----------------------- | E(kin)+E(total)=43.734 E(kin)=76.128 temperature=4.358 | | Etotal =75.398 grad(E)=0.336 E(BOND)=60.323 E(ANGL)=40.649 | | E(DIHE)=10.185 E(IMPR)=14.707 E(VDW )=39.346 E(ELEC)=60.875 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=8.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2999.417 E(kin)=8374.383 temperature=479.429 | | Etotal =-11373.800 grad(E)=36.162 E(BOND)=2852.309 E(ANGL)=2365.853 | | E(DIHE)=2864.510 E(IMPR)=260.810 E(VDW )=569.372 E(ELEC)=-20392.901 | | E(HARM)=0.000 E(CDIH)=22.705 E(NCS )=0.000 E(NOE )=83.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3056.160 E(kin)=8292.003 temperature=474.713 | | Etotal =-11348.163 grad(E)=36.266 E(BOND)=2932.408 E(ANGL)=2331.736 | | E(DIHE)=2875.516 E(IMPR)=254.491 E(VDW )=522.349 E(ELEC)=-20362.150 | | E(HARM)=0.000 E(CDIH)=21.231 E(NCS )=0.000 E(NOE )=76.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.343 E(kin)=66.759 temperature=3.822 | | Etotal =69.876 grad(E)=0.235 E(BOND)=67.962 E(ANGL)=35.486 | | E(DIHE)=6.300 E(IMPR)=5.953 E(VDW )=29.422 E(ELEC)=32.362 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=7.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3002.282 E(kin)=8305.618 temperature=475.492 | | Etotal =-11307.900 grad(E)=36.330 E(BOND)=2940.200 E(ANGL)=2334.546 | | E(DIHE)=2881.779 E(IMPR)=244.457 E(VDW )=555.487 E(ELEC)=-20361.975 | | E(HARM)=0.000 E(CDIH)=24.050 E(NCS )=0.000 E(NOE )=73.557 | | 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 150 steps ----------------------- | E(kin)+E(total)=54.896 E(kin)=73.769 temperature=4.223 | | Etotal =78.918 grad(E)=0.309 E(BOND)=63.213 E(ANGL)=39.055 | | E(DIHE)=10.099 E(IMPR)=14.365 E(VDW )=43.240 E(ELEC)=53.100 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=8.332 | | 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 739147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3085.977 E(kin)=8271.553 temperature=473.542 | | Etotal =-11357.529 grad(E)=35.956 E(BOND)=2908.875 E(ANGL)=2302.517 | | E(DIHE)=2911.487 E(IMPR)=253.627 E(VDW )=508.728 E(ELEC)=-20357.160 | | E(HARM)=0.000 E(CDIH)=19.457 E(NCS )=0.000 E(NOE )=94.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3037.867 E(kin)=8305.817 temperature=475.504 | | Etotal =-11343.684 grad(E)=36.100 E(BOND)=2922.780 E(ANGL)=2317.831 | | E(DIHE)=2892.107 E(IMPR)=262.618 E(VDW )=525.764 E(ELEC)=-20369.401 | | E(HARM)=0.000 E(CDIH)=23.526 E(NCS )=0.000 E(NOE )=81.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.893 E(kin)=46.985 temperature=2.690 | | Etotal =48.067 grad(E)=0.192 E(BOND)=54.186 E(ANGL)=36.762 | | E(DIHE)=13.156 E(IMPR)=6.949 E(VDW )=25.297 E(ELEC)=30.274 | | E(HARM)=0.000 E(CDIH)=4.944 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3011.178 E(kin)=8305.668 temperature=475.495 | | Etotal =-11316.846 grad(E)=36.273 E(BOND)=2935.845 E(ANGL)=2330.367 | | E(DIHE)=2884.361 E(IMPR)=248.997 E(VDW )=548.056 E(ELEC)=-20363.832 | | E(HARM)=0.000 E(CDIH)=23.919 E(NCS )=0.000 E(NOE )=75.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=50.527 E(kin)=68.069 temperature=3.897 | | Etotal =74.086 grad(E)=0.301 E(BOND)=61.546 E(ANGL)=39.169 | | E(DIHE)=11.822 E(IMPR)=15.122 E(VDW )=41.568 E(ELEC)=48.520 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=8.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.02447 -0.03672 -0.03700 ang. mom. [amu A/ps] :-455586.15826 287699.42360 -53555.61307 kin. ener. [Kcal/mol] : 1.16126 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3266.535 E(kin)=7981.834 temperature=456.956 | | Etotal =-11248.369 grad(E)=35.519 E(BOND)=2855.868 E(ANGL)=2363.234 | | E(DIHE)=2911.487 E(IMPR)=355.077 E(VDW )=508.728 E(ELEC)=-20357.160 | | E(HARM)=0.000 E(CDIH)=19.457 E(NCS )=0.000 E(NOE )=94.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3826.149 E(kin)=7886.882 temperature=451.520 | | Etotal =-11713.031 grad(E)=34.483 E(BOND)=2682.986 E(ANGL)=2178.945 | | E(DIHE)=2888.333 E(IMPR)=284.601 E(VDW )=525.773 E(ELEC)=-20401.118 | | E(HARM)=0.000 E(CDIH)=24.673 E(NCS )=0.000 E(NOE )=102.775 | | 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)=-3753.899 E(kin)=7926.108 temperature=453.766 | | Etotal =-11680.006 grad(E)=34.311 E(BOND)=2720.958 E(ANGL)=2219.828 | | E(DIHE)=2899.483 E(IMPR)=303.194 E(VDW )=478.547 E(ELEC)=-20409.197 | | E(HARM)=0.000 E(CDIH)=23.055 E(NCS )=0.000 E(NOE )=84.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.585 E(kin)=106.486 temperature=6.096 | | Etotal =78.529 grad(E)=0.292 E(BOND)=52.705 E(ANGL)=41.661 | | E(DIHE)=7.135 E(IMPR)=17.389 E(VDW )=28.915 E(ELEC)=32.372 | | E(HARM)=0.000 E(CDIH)=4.195 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 | ------------------------------------------------------------------------------- NBONDS: found 737963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3917.560 E(kin)=7873.133 temperature=450.733 | | Etotal =-11790.693 grad(E)=33.906 E(BOND)=2670.446 E(ANGL)=2184.073 | | E(DIHE)=2884.128 E(IMPR)=293.045 E(VDW )=506.136 E(ELEC)=-20420.582 | | E(HARM)=0.000 E(CDIH)=20.665 E(NCS )=0.000 E(NOE )=71.397 | | 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)=-3871.544 E(kin)=7870.536 temperature=450.584 | | Etotal =-11742.080 grad(E)=34.127 E(BOND)=2696.702 E(ANGL)=2191.602 | | E(DIHE)=2884.643 E(IMPR)=285.140 E(VDW )=501.056 E(ELEC)=-20400.459 | | E(HARM)=0.000 E(CDIH)=20.767 E(NCS )=0.000 E(NOE )=78.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.804 E(kin)=60.722 temperature=3.476 | | Etotal =66.037 grad(E)=0.415 E(BOND)=53.454 E(ANGL)=43.932 | | E(DIHE)=9.331 E(IMPR)=6.451 E(VDW )=29.987 E(ELEC)=31.125 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=14.330 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3812.721 E(kin)=7898.322 temperature=452.175 | | Etotal =-11711.043 grad(E)=34.219 E(BOND)=2708.830 E(ANGL)=2205.715 | | E(DIHE)=2892.063 E(IMPR)=294.167 E(VDW )=489.802 E(ELEC)=-20404.828 | | E(HARM)=0.000 E(CDIH)=21.911 E(NCS )=0.000 E(NOE )=81.298 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.940 E(kin)=91.023 temperature=5.211 | | Etotal =78.912 grad(E)=0.370 E(BOND)=54.449 E(ANGL)=45.078 | | E(DIHE)=11.138 E(IMPR)=15.921 E(VDW )=31.533 E(ELEC)=32.054 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=11.981 | | 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 736804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3735.384 E(kin)=8002.245 temperature=458.124 | | Etotal =-11737.629 grad(E)=33.940 E(BOND)=2703.780 E(ANGL)=2168.041 | | E(DIHE)=2892.730 E(IMPR)=277.732 E(VDW )=443.008 E(ELEC)=-20337.942 | | E(HARM)=0.000 E(CDIH)=25.449 E(NCS )=0.000 E(NOE )=89.574 | | 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)=-3782.482 E(kin)=7841.359 temperature=448.914 | | Etotal =-11623.841 grad(E)=34.231 E(BOND)=2714.948 E(ANGL)=2228.844 | | E(DIHE)=2884.685 E(IMPR)=278.869 E(VDW )=505.366 E(ELEC)=-20335.502 | | E(HARM)=0.000 E(CDIH)=19.296 E(NCS )=0.000 E(NOE )=79.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.384 E(kin)=61.919 temperature=3.545 | | Etotal =69.985 grad(E)=0.342 E(BOND)=45.231 E(ANGL)=34.810 | | E(DIHE)=8.056 E(IMPR)=7.662 E(VDW )=53.701 E(ELEC)=74.010 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=6.073 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3802.641 E(kin)=7879.334 temperature=451.088 | | Etotal =-11681.976 grad(E)=34.223 E(BOND)=2710.870 E(ANGL)=2213.425 | | E(DIHE)=2889.603 E(IMPR)=289.067 E(VDW )=494.990 E(ELEC)=-20381.720 | | E(HARM)=0.000 E(CDIH)=21.039 E(NCS )=0.000 E(NOE )=80.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.167 E(kin)=86.733 temperature=4.965 | | Etotal =86.452 grad(E)=0.361 E(BOND)=51.640 E(ANGL)=43.330 | | E(DIHE)=10.790 E(IMPR)=15.510 E(VDW )=40.963 E(ELEC)=59.823 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=10.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3822.807 E(kin)=7889.433 temperature=451.666 | | Etotal =-11712.240 grad(E)=34.011 E(BOND)=2701.079 E(ANGL)=2154.469 | | E(DIHE)=2928.205 E(IMPR)=280.184 E(VDW )=477.943 E(ELEC)=-20354.398 | | E(HARM)=0.000 E(CDIH)=24.105 E(NCS )=0.000 E(NOE )=76.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3851.389 E(kin)=7868.027 temperature=450.440 | | Etotal =-11719.416 grad(E)=34.178 E(BOND)=2711.212 E(ANGL)=2188.565 | | E(DIHE)=2893.386 E(IMPR)=284.471 E(VDW )=507.976 E(ELEC)=-20404.452 | | E(HARM)=0.000 E(CDIH)=21.155 E(NCS )=0.000 E(NOE )=78.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.424 E(kin)=45.957 temperature=2.631 | | Etotal =41.913 grad(E)=0.224 E(BOND)=42.425 E(ANGL)=28.593 | | E(DIHE)=10.927 E(IMPR)=11.986 E(VDW )=34.687 E(ELEC)=58.469 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=6.896 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3814.828 E(kin)=7876.507 temperature=450.926 | | Etotal =-11691.336 grad(E)=34.212 E(BOND)=2710.955 E(ANGL)=2207.210 | | E(DIHE)=2890.549 E(IMPR)=287.918 E(VDW )=498.236 E(ELEC)=-20387.403 | | E(HARM)=0.000 E(CDIH)=21.068 E(NCS )=0.000 E(NOE )=80.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.221 E(kin)=78.701 temperature=4.506 | | Etotal =79.419 grad(E)=0.333 E(BOND)=49.498 E(ANGL)=41.573 | | E(DIHE)=10.948 E(IMPR)=14.842 E(VDW )=39.886 E(ELEC)=60.297 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=9.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.07303 -0.00580 -0.01105 ang. mom. [amu A/ps] : 15017.68715-176380.25854-116325.54352 kin. ener. [Kcal/mol] : 1.92182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4209.089 E(kin)=7384.116 temperature=422.737 | | Etotal =-11593.205 grad(E)=33.648 E(BOND)=2652.158 E(ANGL)=2210.352 | | E(DIHE)=2928.205 E(IMPR)=392.257 E(VDW )=477.943 E(ELEC)=-20354.398 | | E(HARM)=0.000 E(CDIH)=24.105 E(NCS )=0.000 E(NOE )=76.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4597.948 E(kin)=7434.424 temperature=425.617 | | Etotal =-12032.372 grad(E)=32.611 E(BOND)=2468.208 E(ANGL)=2109.989 | | E(DIHE)=2888.036 E(IMPR)=305.540 E(VDW )=475.996 E(ELEC)=-20386.852 | | E(HARM)=0.000 E(CDIH)=26.606 E(NCS )=0.000 E(NOE )=80.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4500.525 E(kin)=7471.560 temperature=427.743 | | Etotal =-11972.085 grad(E)=32.852 E(BOND)=2521.660 E(ANGL)=2096.013 | | E(DIHE)=2898.550 E(IMPR)=329.570 E(VDW )=489.419 E(ELEC)=-20406.573 | | E(HARM)=0.000 E(CDIH)=21.725 E(NCS )=0.000 E(NOE )=77.550 | | 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)=118.931 E(kin)=71.788 temperature=4.110 | | Etotal =92.386 grad(E)=0.247 E(BOND)=54.153 E(ANGL)=28.456 | | E(DIHE)=11.261 E(IMPR)=22.528 E(VDW )=16.455 E(ELEC)=43.705 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=5.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4674.836 E(kin)=7434.048 temperature=425.595 | | Etotal =-12108.884 grad(E)=32.622 E(BOND)=2429.185 E(ANGL)=2090.182 | | E(DIHE)=2893.010 E(IMPR)=308.087 E(VDW )=595.720 E(ELEC)=-20513.382 | | E(HARM)=0.000 E(CDIH)=16.563 E(NCS )=0.000 E(NOE )=71.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4620.866 E(kin)=7433.041 temperature=425.538 | | Etotal =-12053.906 grad(E)=32.710 E(BOND)=2509.347 E(ANGL)=2076.667 | | E(DIHE)=2897.280 E(IMPR)=308.686 E(VDW )=494.858 E(ELEC)=-20431.194 | | E(HARM)=0.000 E(CDIH)=19.370 E(NCS )=0.000 E(NOE )=71.080 | | 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)=41.411 E(kin)=47.449 temperature=2.716 | | Etotal =61.601 grad(E)=0.138 E(BOND)=42.094 E(ANGL)=26.548 | | E(DIHE)=13.823 E(IMPR)=12.842 E(VDW )=52.324 E(ELEC)=77.459 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=3.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4560.695 E(kin)=7452.301 temperature=426.640 | | Etotal =-12012.996 grad(E)=32.781 E(BOND)=2515.504 E(ANGL)=2086.340 | | E(DIHE)=2897.915 E(IMPR)=319.128 E(VDW )=492.139 E(ELEC)=-20418.883 | | E(HARM)=0.000 E(CDIH)=20.547 E(NCS )=0.000 E(NOE )=74.315 | | 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)=107.472 E(kin)=63.823 temperature=3.654 | | Etotal =88.536 grad(E)=0.212 E(BOND)=48.889 E(ANGL)=29.169 | | E(DIHE)=12.623 E(IMPR)=21.101 E(VDW )=38.881 E(ELEC)=64.082 | | E(HARM)=0.000 E(CDIH)=3.527 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 | ------------------------------------------------------------------------------- NBONDS: found 737906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4809.142 E(kin)=7355.715 temperature=421.111 | | Etotal =-12164.856 grad(E)=32.965 E(BOND)=2505.890 E(ANGL)=2158.278 | | E(DIHE)=2872.343 E(IMPR)=326.731 E(VDW )=524.978 E(ELEC)=-20657.533 | | E(HARM)=0.000 E(CDIH)=26.116 E(NCS )=0.000 E(NOE )=78.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4762.725 E(kin)=7440.275 temperature=425.952 | | Etotal =-12203.000 grad(E)=32.547 E(BOND)=2503.125 E(ANGL)=2065.327 | | E(DIHE)=2893.670 E(IMPR)=300.232 E(VDW )=553.700 E(ELEC)=-20617.898 | | E(HARM)=0.000 E(CDIH)=20.294 E(NCS )=0.000 E(NOE )=78.550 | | 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)=59.616 E(kin)=46.214 temperature=2.646 | | Etotal =69.948 grad(E)=0.317 E(BOND)=39.460 E(ANGL)=37.174 | | E(DIHE)=11.149 E(IMPR)=10.854 E(VDW )=23.811 E(ELEC)=37.112 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=5.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4628.038 E(kin)=7448.292 temperature=426.411 | | Etotal =-12076.330 grad(E)=32.703 E(BOND)=2511.377 E(ANGL)=2079.336 | | E(DIHE)=2896.500 E(IMPR)=312.829 E(VDW )=512.659 E(ELEC)=-20485.222 | | E(HARM)=0.000 E(CDIH)=20.463 E(NCS )=0.000 E(NOE )=75.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.996 E(kin)=58.819 temperature=3.367 | | Etotal =121.980 grad(E)=0.275 E(BOND)=46.330 E(ANGL)=33.556 | | E(DIHE)=12.315 E(IMPR)=20.383 E(VDW )=45.155 E(ELEC)=109.537 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4719.480 E(kin)=7468.057 temperature=427.542 | | Etotal =-12187.537 grad(E)=32.513 E(BOND)=2460.771 E(ANGL)=2097.696 | | E(DIHE)=2906.120 E(IMPR)=293.416 E(VDW )=546.524 E(ELEC)=-20578.075 | | E(HARM)=0.000 E(CDIH)=17.998 E(NCS )=0.000 E(NOE )=68.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4770.783 E(kin)=7414.157 temperature=424.457 | | Etotal =-12184.939 grad(E)=32.483 E(BOND)=2493.592 E(ANGL)=2077.036 | | E(DIHE)=2885.462 E(IMPR)=310.914 E(VDW )=539.875 E(ELEC)=-20586.659 | | E(HARM)=0.000 E(CDIH)=18.579 E(NCS )=0.000 E(NOE )=76.261 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.448 E(kin)=46.220 temperature=2.646 | | Etotal =61.708 grad(E)=0.328 E(BOND)=32.068 E(ANGL)=33.912 | | E(DIHE)=12.471 E(IMPR)=8.131 E(VDW )=12.740 E(ELEC)=40.900 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4663.724 E(kin)=7439.758 temperature=425.922 | | Etotal =-12103.483 grad(E)=32.648 E(BOND)=2506.931 E(ANGL)=2078.761 | | E(DIHE)=2893.740 E(IMPR)=312.350 E(VDW )=519.463 E(ELEC)=-20510.581 | | E(HARM)=0.000 E(CDIH)=19.992 E(NCS )=0.000 E(NOE )=75.860 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.102 E(kin)=57.856 temperature=3.312 | | Etotal =119.679 grad(E)=0.305 E(BOND)=43.889 E(ANGL)=33.660 | | E(DIHE)=13.247 E(IMPR)=18.133 E(VDW )=41.336 E(ELEC)=106.519 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=6.084 | | 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] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.01988 0.05004 0.05980 ang. mom. [amu A/ps] : -12433.24076 280909.85159-152681.75822 kin. ener. [Kcal/mol] : 2.26745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5015.578 E(kin)=7042.400 temperature=403.174 | | Etotal =-12057.978 grad(E)=32.276 E(BOND)=2417.894 E(ANGL)=2152.766 | | E(DIHE)=2906.120 E(IMPR)=410.782 E(VDW )=546.524 E(ELEC)=-20578.075 | | E(HARM)=0.000 E(CDIH)=17.998 E(NCS )=0.000 E(NOE )=68.013 | | 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 741097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5468.530 E(kin)=6955.071 temperature=398.174 | | Etotal =-12423.600 grad(E)=31.478 E(BOND)=2307.558 E(ANGL)=2052.236 | | E(DIHE)=2893.549 E(IMPR)=321.309 E(VDW )=530.998 E(ELEC)=-20620.872 | | E(HARM)=0.000 E(CDIH)=16.881 E(NCS )=0.000 E(NOE )=74.740 | | 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)=-5403.858 E(kin)=7039.850 temperature=403.028 | | Etotal =-12443.708 grad(E)=31.479 E(BOND)=2366.248 E(ANGL)=1984.765 | | E(DIHE)=2891.582 E(IMPR)=341.993 E(VDW )=458.391 E(ELEC)=-20583.158 | | E(HARM)=0.000 E(CDIH)=19.048 E(NCS )=0.000 E(NOE )=77.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.301 E(kin)=87.265 temperature=4.996 | | Etotal =104.365 grad(E)=0.310 E(BOND)=40.975 E(ANGL)=43.175 | | E(DIHE)=8.224 E(IMPR)=22.758 E(VDW )=49.239 E(ELEC)=27.628 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5641.099 E(kin)=7099.915 temperature=406.466 | | Etotal =-12741.013 grad(E)=30.946 E(BOND)=2325.353 E(ANGL)=1896.406 | | E(DIHE)=2909.677 E(IMPR)=301.182 E(VDW )=685.004 E(ELEC)=-20962.344 | | E(HARM)=0.000 E(CDIH)=24.894 E(NCS )=0.000 E(NOE )=78.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5525.767 E(kin)=7011.093 temperature=401.381 | | Etotal =-12536.860 grad(E)=31.373 E(BOND)=2355.369 E(ANGL)=1957.331 | | E(DIHE)=2906.222 E(IMPR)=319.492 E(VDW )=573.105 E(ELEC)=-20745.703 | | E(HARM)=0.000 E(CDIH)=23.614 E(NCS )=0.000 E(NOE )=73.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.098 E(kin)=45.072 temperature=2.580 | | Etotal =85.234 grad(E)=0.341 E(BOND)=40.412 E(ANGL)=55.648 | | E(DIHE)=11.675 E(IMPR)=8.840 E(VDW )=91.981 E(ELEC)=143.535 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=5.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5464.813 E(kin)=7025.472 temperature=402.205 | | Etotal =-12490.284 grad(E)=31.426 E(BOND)=2360.808 E(ANGL)=1971.048 | | E(DIHE)=2898.902 E(IMPR)=330.742 E(VDW )=515.748 E(ELEC)=-20664.431 | | E(HARM)=0.000 E(CDIH)=21.331 E(NCS )=0.000 E(NOE )=75.567 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.912 E(kin)=70.923 temperature=4.060 | | Etotal =106.056 grad(E)=0.331 E(BOND)=41.056 E(ANGL)=51.658 | | E(DIHE)=12.472 E(IMPR)=20.606 E(VDW )=93.447 E(ELEC)=131.484 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=6.015 | | 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 741174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5790.605 E(kin)=7009.059 temperature=401.265 | | Etotal =-12799.664 grad(E)=30.812 E(BOND)=2334.605 E(ANGL)=1959.004 | | E(DIHE)=2866.024 E(IMPR)=303.755 E(VDW )=645.933 E(ELEC)=-21007.027 | | E(HARM)=0.000 E(CDIH)=19.940 E(NCS )=0.000 E(NOE )=78.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5716.811 E(kin)=7003.309 temperature=400.936 | | Etotal =-12720.119 grad(E)=31.145 E(BOND)=2334.994 E(ANGL)=1944.598 | | E(DIHE)=2893.944 E(IMPR)=309.165 E(VDW )=647.082 E(ELEC)=-20946.314 | | E(HARM)=0.000 E(CDIH)=19.126 E(NCS )=0.000 E(NOE )=77.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.511 E(kin)=37.541 temperature=2.149 | | Etotal =57.585 grad(E)=0.304 E(BOND)=31.895 E(ANGL)=37.312 | | E(DIHE)=10.087 E(IMPR)=10.939 E(VDW )=25.038 E(ELEC)=39.238 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=4.883 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5548.812 E(kin)=7018.084 temperature=401.782 | | Etotal =-12566.896 grad(E)=31.332 E(BOND)=2352.204 E(ANGL)=1962.231 | | E(DIHE)=2897.250 E(IMPR)=323.550 E(VDW )=559.526 E(ELEC)=-20758.392 | | E(HARM)=0.000 E(CDIH)=20.596 E(NCS )=0.000 E(NOE )=76.139 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.052 E(kin)=62.708 temperature=3.590 | | Etotal =142.628 grad(E)=0.348 E(BOND)=40.136 E(ANGL)=48.975 | | E(DIHE)=11.962 E(IMPR)=20.650 E(VDW )=99.316 E(ELEC)=172.325 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=5.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5754.131 E(kin)=7040.809 temperature=403.083 | | Etotal =-12794.940 grad(E)=30.630 E(BOND)=2318.828 E(ANGL)=1938.011 | | E(DIHE)=2888.955 E(IMPR)=323.497 E(VDW )=628.046 E(ELEC)=-20994.611 | | E(HARM)=0.000 E(CDIH)=22.944 E(NCS )=0.000 E(NOE )=79.391 | | 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)=-5754.849 E(kin)=6982.553 temperature=399.748 | | Etotal =-12737.402 grad(E)=31.048 E(BOND)=2335.476 E(ANGL)=1972.254 | | E(DIHE)=2887.398 E(IMPR)=315.790 E(VDW )=682.724 E(ELEC)=-21021.481 | | E(HARM)=0.000 E(CDIH)=17.521 E(NCS )=0.000 E(NOE )=72.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.725 E(kin)=47.890 temperature=2.742 | | Etotal =52.005 grad(E)=0.299 E(BOND)=28.833 E(ANGL)=30.808 | | E(DIHE)=14.000 E(IMPR)=10.258 E(VDW )=32.904 E(ELEC)=56.515 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5600.321 E(kin)=7009.201 temperature=401.273 | | Etotal =-12609.522 grad(E)=31.261 E(BOND)=2348.022 E(ANGL)=1964.737 | | E(DIHE)=2894.787 E(IMPR)=321.610 E(VDW )=590.325 E(ELEC)=-20824.164 | | E(HARM)=0.000 E(CDIH)=19.827 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 200 steps ----------------------- | E(kin)+E(total)=166.190 E(kin)=61.313 temperature=3.510 | | Etotal =146.233 grad(E)=0.358 E(BOND)=38.321 E(ANGL)=45.333 | | E(DIHE)=13.210 E(IMPR)=18.905 E(VDW )=102.539 E(ELEC)=189.864 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=5.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.03059 -0.02133 0.03895 ang. mom. [amu A/ps] : 173390.76086 218293.80623 28624.30690 kin. ener. [Kcal/mol] : 1.01829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6023.936 E(kin)=6623.686 temperature=379.203 | | Etotal =-12647.622 grad(E)=30.485 E(BOND)=2281.997 E(ANGL)=1992.762 | | E(DIHE)=2888.955 E(IMPR)=452.896 E(VDW )=628.046 E(ELEC)=-20994.611 | | E(HARM)=0.000 E(CDIH)=22.944 E(NCS )=0.000 E(NOE )=79.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6605.488 E(kin)=6620.799 temperature=379.037 | | Etotal =-13226.287 grad(E)=29.970 E(BOND)=2253.817 E(ANGL)=1786.149 | | E(DIHE)=2883.616 E(IMPR)=317.924 E(VDW )=633.936 E(ELEC)=-21185.834 | | E(HARM)=0.000 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=70.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6371.260 E(kin)=6622.056 temperature=379.109 | | Etotal =-12993.316 grad(E)=30.429 E(BOND)=2262.304 E(ANGL)=1885.112 | | E(DIHE)=2882.958 E(IMPR)=337.430 E(VDW )=620.236 E(ELEC)=-21073.859 | | E(HARM)=0.000 E(CDIH)=16.618 E(NCS )=0.000 E(NOE )=75.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.769 E(kin)=48.462 temperature=2.774 | | Etotal =174.261 grad(E)=0.311 E(BOND)=48.941 E(ANGL)=47.290 | | E(DIHE)=7.826 E(IMPR)=39.481 E(VDW )=34.067 E(ELEC)=61.731 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=5.647 | | 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 742624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6717.430 E(kin)=6594.312 temperature=377.521 | | Etotal =-13311.742 grad(E)=29.630 E(BOND)=2227.282 E(ANGL)=1795.594 | | E(DIHE)=2888.705 E(IMPR)=314.144 E(VDW )=667.835 E(ELEC)=-21296.592 | | E(HARM)=0.000 E(CDIH)=19.300 E(NCS )=0.000 E(NOE )=71.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6640.480 E(kin)=6563.369 temperature=375.749 | | Etotal =-13203.849 grad(E)=30.076 E(BOND)=2218.140 E(ANGL)=1825.128 | | E(DIHE)=2884.518 E(IMPR)=323.145 E(VDW )=666.353 E(ELEC)=-21211.268 | | E(HARM)=0.000 E(CDIH)=16.985 E(NCS )=0.000 E(NOE )=73.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.961 E(kin)=34.249 temperature=1.961 | | Etotal =49.961 grad(E)=0.191 E(BOND)=35.042 E(ANGL)=26.707 | | E(DIHE)=5.056 E(IMPR)=11.834 E(VDW )=10.716 E(ELEC)=44.508 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=7.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6505.870 E(kin)=6592.712 temperature=377.429 | | Etotal =-13098.582 grad(E)=30.252 E(BOND)=2240.222 E(ANGL)=1855.120 | | E(DIHE)=2883.738 E(IMPR)=330.287 E(VDW )=643.294 E(ELEC)=-21142.564 | | E(HARM)=0.000 E(CDIH)=16.801 E(NCS )=0.000 E(NOE )=74.519 | | 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 100 steps ----------------------- | E(kin)+E(total)=192.663 E(kin)=51.204 temperature=2.931 | | Etotal =165.869 grad(E)=0.313 E(BOND)=47.950 E(ANGL)=48.727 | | E(DIHE)=6.634 E(IMPR)=30.007 E(VDW )=34.196 E(ELEC)=87.270 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=6.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6785.636 E(kin)=6579.464 temperature=376.671 | | Etotal =-13365.100 grad(E)=29.808 E(BOND)=2219.981 E(ANGL)=1770.215 | | E(DIHE)=2887.512 E(IMPR)=291.571 E(VDW )=706.804 E(ELEC)=-21324.115 | | E(HARM)=0.000 E(CDIH)=12.245 E(NCS )=0.000 E(NOE )=70.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6739.185 E(kin)=6559.051 temperature=375.502 | | Etotal =-13298.236 grad(E)=29.975 E(BOND)=2219.547 E(ANGL)=1800.531 | | E(DIHE)=2888.603 E(IMPR)=304.662 E(VDW )=688.089 E(ELEC)=-21288.195 | | E(HARM)=0.000 E(CDIH)=16.308 E(NCS )=0.000 E(NOE )=72.218 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.053 E(kin)=34.259 temperature=1.961 | | Etotal =39.804 grad(E)=0.191 E(BOND)=30.215 E(ANGL)=30.094 | | E(DIHE)=6.679 E(IMPR)=12.643 E(VDW )=20.521 E(ELEC)=33.011 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=8.121 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6583.642 E(kin)=6581.492 temperature=376.787 | | Etotal =-13165.134 grad(E)=30.160 E(BOND)=2233.330 E(ANGL)=1836.924 | | E(DIHE)=2885.359 E(IMPR)=321.745 E(VDW )=658.226 E(ELEC)=-21191.107 | | E(HARM)=0.000 E(CDIH)=16.637 E(NCS )=0.000 E(NOE )=73.752 | | 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 150 steps ----------------------- | E(kin)+E(total)=192.198 E(kin)=48.897 temperature=2.799 | | Etotal =166.517 grad(E)=0.307 E(BOND)=43.956 E(ANGL)=50.467 | | E(DIHE)=7.034 E(IMPR)=28.275 E(VDW )=36.958 E(ELEC)=100.765 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=7.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6669.938 E(kin)=6551.236 temperature=375.055 | | Etotal =-13221.173 grad(E)=30.144 E(BOND)=2257.098 E(ANGL)=1835.428 | | E(DIHE)=2887.258 E(IMPR)=303.055 E(VDW )=776.127 E(ELEC)=-21374.921 | | E(HARM)=0.000 E(CDIH)=13.590 E(NCS )=0.000 E(NOE )=81.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6723.879 E(kin)=6535.679 temperature=374.164 | | Etotal =-13259.559 grad(E)=30.024 E(BOND)=2222.296 E(ANGL)=1819.483 | | E(DIHE)=2885.295 E(IMPR)=314.459 E(VDW )=729.812 E(ELEC)=-21322.941 | | E(HARM)=0.000 E(CDIH)=14.916 E(NCS )=0.000 E(NOE )=77.121 | | 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)=39.812 E(kin)=34.050 temperature=1.949 | | Etotal =49.034 grad(E)=0.213 E(BOND)=36.929 E(ANGL)=25.900 | | E(DIHE)=4.706 E(IMPR)=9.890 E(VDW )=48.758 E(ELEC)=36.766 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=6.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6618.701 E(kin)=6570.039 temperature=376.131 | | Etotal =-13188.740 grad(E)=30.126 E(BOND)=2230.572 E(ANGL)=1832.563 | | E(DIHE)=2885.343 E(IMPR)=319.924 E(VDW )=676.122 E(ELEC)=-21224.066 | | E(HARM)=0.000 E(CDIH)=16.207 E(NCS )=0.000 E(NOE )=74.594 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.294 E(kin)=49.765 temperature=2.849 | | Etotal =151.884 grad(E)=0.293 E(BOND)=42.578 E(ANGL)=46.206 | | E(DIHE)=6.530 E(IMPR)=25.180 E(VDW )=50.790 E(ELEC)=105.886 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=7.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.01484 0.01361 0.02331 ang. mom. [amu A/ps] :-283225.66687 326759.65314 103762.90695 kin. ener. [Kcal/mol] : 0.33224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6871.409 E(kin)=6211.388 temperature=355.599 | | Etotal =-13082.797 grad(E)=30.076 E(BOND)=2221.063 E(ANGL)=1888.617 | | E(DIHE)=2887.258 E(IMPR)=424.277 E(VDW )=776.127 E(ELEC)=-21374.921 | | E(HARM)=0.000 E(CDIH)=13.590 E(NCS )=0.000 E(NOE )=81.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7626.969 E(kin)=6139.770 temperature=351.499 | | Etotal =-13766.739 grad(E)=28.702 E(BOND)=2133.476 E(ANGL)=1688.369 | | E(DIHE)=2867.468 E(IMPR)=305.982 E(VDW )=670.033 E(ELEC)=-21525.265 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=79.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7334.348 E(kin)=6205.006 temperature=355.233 | | Etotal =-13539.354 grad(E)=29.324 E(BOND)=2166.250 E(ANGL)=1726.173 | | E(DIHE)=2893.861 E(IMPR)=326.746 E(VDW )=737.726 E(ELEC)=-21484.031 | | E(HARM)=0.000 E(CDIH)=19.575 E(NCS )=0.000 E(NOE )=74.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=233.331 E(kin)=57.249 temperature=3.277 | | Etotal =203.298 grad(E)=0.423 E(BOND)=58.406 E(ANGL)=51.934 | | E(DIHE)=14.373 E(IMPR)=28.711 E(VDW )=70.986 E(ELEC)=61.559 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=4.515 | | 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 745864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7632.820 E(kin)=6111.709 temperature=349.892 | | Etotal =-13744.529 grad(E)=28.627 E(BOND)=2126.909 E(ANGL)=1649.215 | | E(DIHE)=2900.727 E(IMPR)=312.875 E(VDW )=639.589 E(ELEC)=-21453.041 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=63.646 | | 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)=-7629.806 E(kin)=6112.683 temperature=349.948 | | Etotal =-13742.489 grad(E)=28.943 E(BOND)=2122.065 E(ANGL)=1670.219 | | E(DIHE)=2884.387 E(IMPR)=316.389 E(VDW )=677.187 E(ELEC)=-21502.774 | | E(HARM)=0.000 E(CDIH)=14.269 E(NCS )=0.000 E(NOE )=75.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.931 E(kin)=39.787 temperature=2.278 | | Etotal =41.691 grad(E)=0.327 E(BOND)=41.223 E(ANGL)=30.882 | | E(DIHE)=11.357 E(IMPR)=12.276 E(VDW )=32.435 E(ELEC)=41.008 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=11.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7482.077 E(kin)=6158.844 temperature=352.591 | | Etotal =-13640.921 grad(E)=29.133 E(BOND)=2144.158 E(ANGL)=1698.196 | | E(DIHE)=2889.124 E(IMPR)=321.567 E(VDW )=707.457 E(ELEC)=-21493.403 | | E(HARM)=0.000 E(CDIH)=16.922 E(NCS )=0.000 E(NOE )=75.057 | | 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)=221.574 E(kin)=67.536 temperature=3.866 | | Etotal =178.466 grad(E)=0.423 E(BOND)=55.167 E(ANGL)=51.070 | | E(DIHE)=13.792 E(IMPR)=22.679 E(VDW )=62.942 E(ELEC)=53.136 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=9.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7695.522 E(kin)=6130.666 temperature=350.977 | | Etotal =-13826.188 grad(E)=28.920 E(BOND)=2108.079 E(ANGL)=1643.242 | | E(DIHE)=2879.106 E(IMPR)=325.788 E(VDW )=714.053 E(ELEC)=-21583.991 | | E(HARM)=0.000 E(CDIH)=18.441 E(NCS )=0.000 E(NOE )=69.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7653.823 E(kin)=6122.939 temperature=350.535 | | Etotal =-13776.762 grad(E)=28.876 E(BOND)=2104.519 E(ANGL)=1669.523 | | E(DIHE)=2877.198 E(IMPR)=314.213 E(VDW )=651.177 E(ELEC)=-21482.178 | | E(HARM)=0.000 E(CDIH)=16.372 E(NCS )=0.000 E(NOE )=72.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.734 E(kin)=32.353 temperature=1.852 | | Etotal =43.961 grad(E)=0.253 E(BOND)=36.514 E(ANGL)=29.032 | | E(DIHE)=17.742 E(IMPR)=12.228 E(VDW )=39.386 E(ELEC)=62.909 | | E(HARM)=0.000 E(CDIH)=3.552 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)=-7539.326 E(kin)=6146.876 temperature=351.905 | | Etotal =-13686.201 grad(E)=29.047 E(BOND)=2130.945 E(ANGL)=1688.639 | | E(DIHE)=2885.149 E(IMPR)=319.116 E(VDW )=688.697 E(ELEC)=-21489.661 | | E(HARM)=0.000 E(CDIH)=16.739 E(NCS )=0.000 E(NOE )=74.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.850 E(kin)=60.631 temperature=3.471 | | Etotal =161.177 grad(E)=0.395 E(BOND)=53.127 E(ANGL)=46.930 | | E(DIHE)=16.228 E(IMPR)=20.118 E(VDW )=62.146 E(ELEC)=56.828 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=8.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7712.626 E(kin)=6199.150 temperature=354.898 | | Etotal =-13911.776 grad(E)=28.481 E(BOND)=2117.004 E(ANGL)=1617.456 | | E(DIHE)=2889.105 E(IMPR)=325.456 E(VDW )=759.567 E(ELEC)=-21710.706 | | E(HARM)=0.000 E(CDIH)=18.437 E(NCS )=0.000 E(NOE )=71.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7674.730 E(kin)=6117.047 temperature=350.198 | | Etotal =-13791.777 grad(E)=28.808 E(BOND)=2108.288 E(ANGL)=1690.306 | | E(DIHE)=2874.972 E(IMPR)=323.207 E(VDW )=708.391 E(ELEC)=-21586.130 | | E(HARM)=0.000 E(CDIH)=15.529 E(NCS )=0.000 E(NOE )=73.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.778 E(kin)=40.739 temperature=2.332 | | Etotal =52.252 grad(E)=0.177 E(BOND)=45.431 E(ANGL)=30.582 | | E(DIHE)=13.341 E(IMPR)=10.519 E(VDW )=22.754 E(ELEC)=52.870 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=6.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7573.177 E(kin)=6139.419 temperature=351.478 | | Etotal =-13712.595 grad(E)=28.987 E(BOND)=2125.280 E(ANGL)=1689.055 | | E(DIHE)=2882.605 E(IMPR)=320.139 E(VDW )=693.620 E(ELEC)=-21513.778 | | E(HARM)=0.000 E(CDIH)=16.436 E(NCS )=0.000 E(NOE )=74.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.699 E(kin)=57.783 temperature=3.308 | | Etotal =149.185 grad(E)=0.368 E(BOND)=52.241 E(ANGL)=43.430 | | E(DIHE)=16.169 E(IMPR)=18.286 E(VDW )=55.666 E(ELEC)=69.755 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=8.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.02964 -0.03901 0.01066 ang. mom. [amu A/ps] : 181987.75450 88689.16375 -27112.66452 kin. ener. [Kcal/mol] : 0.88026 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8079.690 E(kin)=5689.034 temperature=325.694 | | Etotal =-13768.724 grad(E)=28.536 E(BOND)=2082.568 E(ANGL)=1664.763 | | E(DIHE)=2889.105 E(IMPR)=455.638 E(VDW )=759.567 E(ELEC)=-21710.706 | | E(HARM)=0.000 E(CDIH)=18.437 E(NCS )=0.000 E(NOE )=71.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8622.640 E(kin)=5703.815 temperature=326.540 | | Etotal =-14326.455 grad(E)=27.640 E(BOND)=2042.883 E(ANGL)=1525.347 | | E(DIHE)=2872.089 E(IMPR)=314.746 E(VDW )=729.372 E(ELEC)=-21898.160 | | E(HARM)=0.000 E(CDIH)=18.586 E(NCS )=0.000 E(NOE )=68.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8430.865 E(kin)=5743.689 temperature=328.823 | | Etotal =-14174.553 grad(E)=27.981 E(BOND)=2027.665 E(ANGL)=1580.912 | | E(DIHE)=2877.478 E(IMPR)=328.902 E(VDW )=699.162 E(ELEC)=-21778.892 | | E(HARM)=0.000 E(CDIH)=17.043 E(NCS )=0.000 E(NOE )=73.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.822 E(kin)=50.029 temperature=2.864 | | Etotal =153.435 grad(E)=0.257 E(BOND)=38.315 E(ANGL)=33.555 | | E(DIHE)=6.690 E(IMPR)=28.765 E(VDW )=20.748 E(ELEC)=68.825 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=6.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8788.632 E(kin)=5719.767 temperature=327.454 | | Etotal =-14508.399 grad(E)=27.079 E(BOND)=2009.409 E(ANGL)=1506.286 | | E(DIHE)=2896.606 E(IMPR)=300.427 E(VDW )=851.483 E(ELEC)=-22160.255 | | E(HARM)=0.000 E(CDIH)=18.848 E(NCS )=0.000 E(NOE )=68.796 | | 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)=-8706.340 E(kin)=5696.930 temperature=326.146 | | Etotal =-14403.270 grad(E)=27.651 E(BOND)=1997.133 E(ANGL)=1537.508 | | E(DIHE)=2881.824 E(IMPR)=303.472 E(VDW )=804.127 E(ELEC)=-22017.802 | | E(HARM)=0.000 E(CDIH)=18.251 E(NCS )=0.000 E(NOE )=72.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.185 E(kin)=36.265 temperature=2.076 | | Etotal =56.580 grad(E)=0.296 E(BOND)=33.547 E(ANGL)=32.683 | | E(DIHE)=7.609 E(IMPR)=8.386 E(VDW )=36.073 E(ELEC)=78.992 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=9.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8568.603 E(kin)=5720.309 temperature=327.485 | | Etotal =-14288.912 grad(E)=27.816 E(BOND)=2012.399 E(ANGL)=1559.210 | | E(DIHE)=2879.651 E(IMPR)=316.187 E(VDW )=751.645 E(ELEC)=-21898.347 | | E(HARM)=0.000 E(CDIH)=17.647 E(NCS )=0.000 E(NOE )=72.696 | | 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)=190.991 E(kin)=49.554 temperature=2.837 | | Etotal =162.634 grad(E)=0.323 E(BOND)=39.113 E(ANGL)=39.598 | | E(DIHE)=7.486 E(IMPR)=24.709 E(VDW )=60.168 E(ELEC)=140.562 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=7.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8771.477 E(kin)=5690.326 temperature=325.768 | | Etotal =-14461.803 grad(E)=27.212 E(BOND)=2020.461 E(ANGL)=1522.303 | | E(DIHE)=2865.392 E(IMPR)=290.899 E(VDW )=788.695 E(ELEC)=-22045.874 | | E(HARM)=0.000 E(CDIH)=24.363 E(NCS )=0.000 E(NOE )=71.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8763.590 E(kin)=5674.017 temperature=324.834 | | Etotal =-14437.607 grad(E)=27.607 E(BOND)=2004.270 E(ANGL)=1547.330 | | E(DIHE)=2877.477 E(IMPR)=298.948 E(VDW )=818.350 E(ELEC)=-22078.073 | | E(HARM)=0.000 E(CDIH)=19.628 E(NCS )=0.000 E(NOE )=74.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.721 E(kin)=32.696 temperature=1.872 | | Etotal =34.540 grad(E)=0.283 E(BOND)=26.395 E(ANGL)=29.075 | | E(DIHE)=9.764 E(IMPR)=10.679 E(VDW )=20.972 E(ELEC)=35.119 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=7.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8633.598 E(kin)=5704.878 temperature=326.601 | | Etotal =-14338.477 grad(E)=27.746 E(BOND)=2009.689 E(ANGL)=1555.250 | | E(DIHE)=2878.926 E(IMPR)=310.441 E(VDW )=773.880 E(ELEC)=-21958.256 | | E(HARM)=0.000 E(CDIH)=18.307 E(NCS )=0.000 E(NOE )=73.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.190 E(kin)=49.696 temperature=2.845 | | Etotal =151.473 grad(E)=0.325 E(BOND)=35.592 E(ANGL)=36.858 | | E(DIHE)=8.378 E(IMPR)=22.607 E(VDW )=59.573 E(ELEC)=144.087 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=7.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8745.677 E(kin)=5668.951 temperature=324.544 | | Etotal =-14414.628 grad(E)=27.833 E(BOND)=2011.527 E(ANGL)=1579.744 | | E(DIHE)=2882.037 E(IMPR)=310.706 E(VDW )=834.240 E(ELEC)=-22122.075 | | E(HARM)=0.000 E(CDIH)=20.876 E(NCS )=0.000 E(NOE )=68.316 | | 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)=-8738.926 E(kin)=5675.073 temperature=324.895 | | Etotal =-14413.999 grad(E)=27.621 E(BOND)=1997.623 E(ANGL)=1553.096 | | E(DIHE)=2887.837 E(IMPR)=303.315 E(VDW )=812.032 E(ELEC)=-22059.923 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=74.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.606 E(kin)=39.825 temperature=2.280 | | Etotal =43.719 grad(E)=0.383 E(BOND)=33.227 E(ANGL)=27.380 | | E(DIHE)=10.176 E(IMPR)=16.909 E(VDW )=37.043 E(ELEC)=44.970 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=5.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8659.930 E(kin)=5697.427 temperature=326.175 | | Etotal =-14357.358 grad(E)=27.715 E(BOND)=2006.673 E(ANGL)=1554.712 | | E(DIHE)=2881.154 E(IMPR)=308.659 E(VDW )=783.418 E(ELEC)=-21983.673 | | E(HARM)=0.000 E(CDIH)=18.195 E(NCS )=0.000 E(NOE )=73.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.620 E(kin)=49.146 temperature=2.814 | | Etotal =136.950 grad(E)=0.345 E(BOND)=35.403 E(ANGL)=34.744 | | E(DIHE)=9.665 E(IMPR)=21.548 E(VDW )=57.251 E(ELEC)=134.218 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=7.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.00386 -0.01336 0.01690 ang. mom. [amu A/ps] :-356929.60817 -44152.95836 77543.03342 kin. ener. [Kcal/mol] : 0.16768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8985.569 E(kin)=5288.112 temperature=302.742 | | Etotal =-14273.681 grad(E)=27.996 E(BOND)=1982.494 E(ANGL)=1627.793 | | E(DIHE)=2882.037 E(IMPR)=432.637 E(VDW )=834.240 E(ELEC)=-22122.075 | | E(HARM)=0.000 E(CDIH)=20.876 E(NCS )=0.000 E(NOE )=68.316 | | 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 751783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9607.074 E(kin)=5268.771 temperature=301.634 | | Etotal =-14875.845 grad(E)=26.862 E(BOND)=1911.519 E(ANGL)=1446.901 | | E(DIHE)=2873.826 E(IMPR)=299.737 E(VDW )=835.959 E(ELEC)=-22336.349 | | E(HARM)=0.000 E(CDIH)=17.071 E(NCS )=0.000 E(NOE )=75.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9345.311 E(kin)=5315.463 temperature=304.307 | | Etotal =-14660.773 grad(E)=27.320 E(BOND)=1938.968 E(ANGL)=1487.410 | | E(DIHE)=2886.892 E(IMPR)=324.237 E(VDW )=806.630 E(ELEC)=-22197.895 | | E(HARM)=0.000 E(CDIH)=19.543 E(NCS )=0.000 E(NOE )=73.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.991 E(kin)=40.012 temperature=2.291 | | Etotal =173.567 grad(E)=0.284 E(BOND)=32.612 E(ANGL)=38.136 | | E(DIHE)=8.123 E(IMPR)=36.065 E(VDW )=19.565 E(ELEC)=88.709 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=6.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9753.026 E(kin)=5246.140 temperature=300.339 | | Etotal =-14999.166 grad(E)=26.952 E(BOND)=1926.512 E(ANGL)=1449.916 | | E(DIHE)=2889.827 E(IMPR)=287.448 E(VDW )=914.586 E(ELEC)=-22551.556 | | E(HARM)=0.000 E(CDIH)=17.132 E(NCS )=0.000 E(NOE )=66.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9657.195 E(kin)=5257.970 temperature=301.016 | | Etotal =-14915.164 grad(E)=26.929 E(BOND)=1911.097 E(ANGL)=1443.857 | | E(DIHE)=2887.614 E(IMPR)=301.564 E(VDW )=878.105 E(ELEC)=-22428.141 | | E(HARM)=0.000 E(CDIH)=16.719 E(NCS )=0.000 E(NOE )=74.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.101 E(kin)=23.153 temperature=1.325 | | Etotal =59.708 grad(E)=0.118 E(BOND)=36.358 E(ANGL)=19.096 | | E(DIHE)=8.389 E(IMPR)=16.819 E(VDW )=19.779 E(ELEC)=79.988 | | E(HARM)=0.000 E(CDIH)=4.200 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 100 steps ----------------------------- | E(kin)+E(total)=-9501.253 E(kin)=5286.716 temperature=302.662 | | Etotal =-14787.969 grad(E)=27.125 E(BOND)=1925.032 E(ANGL)=1465.634 | | E(DIHE)=2887.253 E(IMPR)=312.900 E(VDW )=842.367 E(ELEC)=-22313.018 | | E(HARM)=0.000 E(CDIH)=18.131 E(NCS )=0.000 E(NOE )=73.732 | | 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 100 steps ----------------------- | E(kin)+E(total)=209.535 E(kin)=43.530 temperature=2.492 | | Etotal =181.725 grad(E)=0.292 E(BOND)=37.242 E(ANGL)=37.199 | | E(DIHE)=8.265 E(IMPR)=30.337 E(VDW )=40.794 E(ELEC)=142.783 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=5.937 | | 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 753134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9842.095 E(kin)=5208.394 temperature=298.178 | | Etotal =-15050.489 grad(E)=26.896 E(BOND)=1910.823 E(ANGL)=1432.243 | | E(DIHE)=2890.450 E(IMPR)=281.368 E(VDW )=968.525 E(ELEC)=-22615.541 | | E(HARM)=0.000 E(CDIH)=12.310 E(NCS )=0.000 E(NOE )=69.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9812.558 E(kin)=5250.817 temperature=300.607 | | Etotal =-15063.375 grad(E)=26.700 E(BOND)=1904.259 E(ANGL)=1422.700 | | E(DIHE)=2891.646 E(IMPR)=283.624 E(VDW )=973.482 E(ELEC)=-22624.970 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=69.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.564 E(kin)=35.046 temperature=2.006 | | Etotal =50.540 grad(E)=0.177 E(BOND)=38.069 E(ANGL)=30.096 | | E(DIHE)=4.567 E(IMPR)=12.854 E(VDW )=22.753 E(ELEC)=43.524 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=3.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9605.021 E(kin)=5274.750 temperature=301.977 | | Etotal =-14879.771 grad(E)=26.983 E(BOND)=1918.108 E(ANGL)=1451.322 | | E(DIHE)=2888.717 E(IMPR)=303.141 E(VDW )=886.072 E(ELEC)=-22417.002 | | E(HARM)=0.000 E(CDIH)=17.579 E(NCS )=0.000 E(NOE )=72.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=226.800 E(kin)=44.261 temperature=2.534 | | Etotal =199.305 grad(E)=0.328 E(BOND)=38.776 E(ANGL)=40.423 | | E(DIHE)=7.535 E(IMPR)=29.310 E(VDW )=71.430 E(ELEC)=189.336 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=5.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9826.967 E(kin)=5260.092 temperature=301.138 | | Etotal =-15087.059 grad(E)=26.633 E(BOND)=1895.181 E(ANGL)=1402.063 | | E(DIHE)=2873.660 E(IMPR)=283.311 E(VDW )=842.194 E(ELEC)=-22485.632 | | E(HARM)=0.000 E(CDIH)=27.808 E(NCS )=0.000 E(NOE )=74.356 | | 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)=-9833.883 E(kin)=5239.031 temperature=299.932 | | Etotal =-15072.914 grad(E)=26.675 E(BOND)=1894.089 E(ANGL)=1435.670 | | E(DIHE)=2878.024 E(IMPR)=298.388 E(VDW )=902.954 E(ELEC)=-22571.657 | | E(HARM)=0.000 E(CDIH)=18.120 E(NCS )=0.000 E(NOE )=71.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.435 E(kin)=25.162 temperature=1.441 | | Etotal =24.669 grad(E)=0.162 E(BOND)=39.877 E(ANGL)=19.701 | | E(DIHE)=4.736 E(IMPR)=11.928 E(VDW )=46.006 E(ELEC)=41.770 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9662.237 E(kin)=5265.820 temperature=301.465 | | Etotal =-14928.057 grad(E)=26.906 E(BOND)=1912.103 E(ANGL)=1447.409 | | E(DIHE)=2886.044 E(IMPR)=301.953 E(VDW )=890.293 E(ELEC)=-22455.666 | | E(HARM)=0.000 E(CDIH)=17.714 E(NCS )=0.000 E(NOE )=72.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=220.010 E(kin)=43.206 temperature=2.474 | | Etotal =192.194 grad(E)=0.324 E(BOND)=40.415 E(ANGL)=36.993 | | E(DIHE)=8.344 E(IMPR)=26.156 E(VDW )=66.402 E(ELEC)=178.345 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=5.181 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00076 -0.01817 0.01917 ang. mom. [amu A/ps] : 80144.46371-208609.48712 146310.53557 kin. ener. [Kcal/mol] : 0.24441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10234.970 E(kin)=4745.102 temperature=271.655 | | Etotal =-14980.072 grad(E)=26.831 E(BOND)=1863.933 E(ANGL)=1446.241 | | E(DIHE)=2873.660 E(IMPR)=377.368 E(VDW )=842.194 E(ELEC)=-22485.632 | | E(HARM)=0.000 E(CDIH)=27.808 E(NCS )=0.000 E(NOE )=74.356 | | 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 757195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10680.055 E(kin)=4791.110 temperature=274.289 | | Etotal =-15471.166 grad(E)=26.158 E(BOND)=1826.754 E(ANGL)=1335.223 | | E(DIHE)=2887.945 E(IMPR)=279.901 E(VDW )=981.626 E(ELEC)=-22872.985 | | E(HARM)=0.000 E(CDIH)=18.644 E(NCS )=0.000 E(NOE )=71.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10488.216 E(kin)=4858.976 temperature=278.174 | | Etotal =-15347.191 grad(E)=26.222 E(BOND)=1829.086 E(ANGL)=1387.237 | | E(DIHE)=2872.280 E(IMPR)=295.385 E(VDW )=911.374 E(ELEC)=-22732.068 | | E(HARM)=0.000 E(CDIH)=19.276 E(NCS )=0.000 E(NOE )=70.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.119 E(kin)=40.957 temperature=2.345 | | Etotal =154.709 grad(E)=0.263 E(BOND)=34.294 E(ANGL)=42.930 | | E(DIHE)=6.738 E(IMPR)=19.951 E(VDW )=45.603 E(ELEC)=120.906 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=4.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10777.780 E(kin)=4805.457 temperature=275.110 | | Etotal =-15583.236 grad(E)=25.849 E(BOND)=1817.747 E(ANGL)=1330.434 | | E(DIHE)=2878.094 E(IMPR)=267.554 E(VDW )=1023.406 E(ELEC)=-22990.208 | | E(HARM)=0.000 E(CDIH)=19.778 E(NCS )=0.000 E(NOE )=69.958 | | 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)=-10782.546 E(kin)=4815.342 temperature=275.676 | | Etotal =-15597.888 grad(E)=25.837 E(BOND)=1810.600 E(ANGL)=1333.950 | | E(DIHE)=2891.396 E(IMPR)=274.854 E(VDW )=965.552 E(ELEC)=-22965.246 | | E(HARM)=0.000 E(CDIH)=16.422 E(NCS )=0.000 E(NOE )=74.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.993 E(kin)=37.444 temperature=2.144 | | Etotal =38.508 grad(E)=0.172 E(BOND)=25.147 E(ANGL)=26.194 | | E(DIHE)=7.986 E(IMPR)=12.213 E(VDW )=38.003 E(ELEC)=34.061 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10635.381 E(kin)=4837.159 temperature=276.925 | | Etotal =-15472.540 grad(E)=26.030 E(BOND)=1819.843 E(ANGL)=1360.594 | | E(DIHE)=2881.838 E(IMPR)=285.119 E(VDW )=938.463 E(ELEC)=-22848.657 | | E(HARM)=0.000 E(CDIH)=17.849 E(NCS )=0.000 E(NOE )=72.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.079 E(kin)=44.897 temperature=2.570 | | Etotal =168.585 grad(E)=0.294 E(BOND)=31.459 E(ANGL)=44.434 | | E(DIHE)=12.081 E(IMPR)=19.467 E(VDW )=49.957 E(ELEC)=146.568 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=4.988 | | 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 760022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10875.076 E(kin)=4794.078 temperature=274.458 | | Etotal =-15669.154 grad(E)=25.524 E(BOND)=1859.053 E(ANGL)=1297.157 | | E(DIHE)=2868.952 E(IMPR)=264.488 E(VDW )=992.217 E(ELEC)=-23050.734 | | E(HARM)=0.000 E(CDIH)=14.881 E(NCS )=0.000 E(NOE )=84.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10865.158 E(kin)=4814.538 temperature=275.630 | | Etotal =-15679.696 grad(E)=25.715 E(BOND)=1797.078 E(ANGL)=1331.470 | | E(DIHE)=2872.625 E(IMPR)=276.456 E(VDW )=1003.256 E(ELEC)=-23051.887 | | E(HARM)=0.000 E(CDIH)=17.180 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.783 E(kin)=32.104 temperature=1.838 | | Etotal =35.236 grad(E)=0.200 E(BOND)=34.104 E(ANGL)=22.663 | | E(DIHE)=5.516 E(IMPR)=10.256 E(VDW )=17.699 E(ELEC)=37.053 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=4.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10711.973 E(kin)=4829.619 temperature=276.493 | | Etotal =-15541.592 grad(E)=25.925 E(BOND)=1812.255 E(ANGL)=1350.886 | | E(DIHE)=2878.767 E(IMPR)=282.231 E(VDW )=960.061 E(ELEC)=-22916.400 | | E(HARM)=0.000 E(CDIH)=17.626 E(NCS )=0.000 E(NOE )=72.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.448 E(kin)=42.439 temperature=2.430 | | Etotal =169.993 grad(E)=0.305 E(BOND)=34.097 E(ANGL)=40.939 | | E(DIHE)=11.238 E(IMPR)=17.447 E(VDW )=51.973 E(ELEC)=154.782 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10965.210 E(kin)=4824.786 temperature=276.216 | | Etotal =-15789.996 grad(E)=25.716 E(BOND)=1811.466 E(ANGL)=1358.722 | | E(DIHE)=2859.138 E(IMPR)=279.539 E(VDW )=1013.426 E(ELEC)=-23193.320 | | E(HARM)=0.000 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=72.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10903.685 E(kin)=4816.753 temperature=275.757 | | Etotal =-15720.438 grad(E)=25.656 E(BOND)=1792.375 E(ANGL)=1348.358 | | E(DIHE)=2860.304 E(IMPR)=275.124 E(VDW )=975.140 E(ELEC)=-23061.212 | | E(HARM)=0.000 E(CDIH)=13.574 E(NCS )=0.000 E(NOE )=75.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.418 E(kin)=29.466 temperature=1.687 | | Etotal =46.674 grad(E)=0.156 E(BOND)=28.252 E(ANGL)=33.674 | | E(DIHE)=5.357 E(IMPR)=8.516 E(VDW )=26.342 E(ELEC)=66.902 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=4.548 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10759.901 E(kin)=4826.402 temperature=276.309 | | Etotal =-15586.303 grad(E)=25.858 E(BOND)=1807.285 E(ANGL)=1350.254 | | E(DIHE)=2874.151 E(IMPR)=280.455 E(VDW )=963.830 E(ELEC)=-22952.603 | | E(HARM)=0.000 E(CDIH)=16.613 E(NCS )=0.000 E(NOE )=73.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.356 E(kin)=39.986 temperature=2.289 | | Etotal =167.974 grad(E)=0.299 E(BOND)=33.847 E(ANGL)=39.264 | | E(DIHE)=12.877 E(IMPR)=15.997 E(VDW )=47.349 E(ELEC)=151.720 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.02647 0.02752 -0.00941 ang. mom. [amu A/ps] : 17762.22951 127148.00991 2469.23085 kin. ener. [Kcal/mol] : 0.54155 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11228.533 E(kin)=4455.726 temperature=255.088 | | Etotal =-15684.258 grad(E)=26.090 E(BOND)=1785.503 E(ANGL)=1400.435 | | E(DIHE)=2859.138 E(IMPR)=369.528 E(VDW )=1013.426 E(ELEC)=-23193.320 | | E(HARM)=0.000 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=72.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11777.145 E(kin)=4392.281 temperature=251.456 | | Etotal =-16169.426 grad(E)=24.883 E(BOND)=1807.762 E(ANGL)=1215.920 | | E(DIHE)=2868.188 E(IMPR)=280.606 E(VDW )=1137.857 E(ELEC)=-23563.465 | | E(HARM)=0.000 E(CDIH)=13.912 E(NCS )=0.000 E(NOE )=69.793 | | 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)=-11561.288 E(kin)=4432.461 temperature=253.756 | | Etotal =-15993.749 grad(E)=25.283 E(BOND)=1747.915 E(ANGL)=1280.350 | | E(DIHE)=2864.646 E(IMPR)=282.368 E(VDW )=1077.809 E(ELEC)=-23335.086 | | E(HARM)=0.000 E(CDIH)=14.085 E(NCS )=0.000 E(NOE )=74.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.053 E(kin)=44.742 temperature=2.561 | | Etotal =125.870 grad(E)=0.311 E(BOND)=50.967 E(ANGL)=43.152 | | E(DIHE)=8.116 E(IMPR)=16.145 E(VDW )=44.497 E(ELEC)=110.129 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=4.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11904.272 E(kin)=4381.865 temperature=250.859 | | Etotal =-16286.137 grad(E)=24.607 E(BOND)=1751.892 E(ANGL)=1190.472 | | E(DIHE)=2872.111 E(IMPR)=262.882 E(VDW )=1052.627 E(ELEC)=-23504.514 | | E(HARM)=0.000 E(CDIH)=11.725 E(NCS )=0.000 E(NOE )=76.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11861.697 E(kin)=4381.362 temperature=250.831 | | Etotal =-16243.059 grad(E)=24.902 E(BOND)=1713.536 E(ANGL)=1224.338 | | E(DIHE)=2874.807 E(IMPR)=261.157 E(VDW )=1113.164 E(ELEC)=-23520.356 | | E(HARM)=0.000 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=73.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.989 E(kin)=27.564 temperature=1.578 | | Etotal =42.055 grad(E)=0.246 E(BOND)=44.559 E(ANGL)=22.750 | | E(DIHE)=5.172 E(IMPR)=8.976 E(VDW )=25.865 E(ELEC)=46.602 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=5.284 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11711.492 E(kin)=4406.911 temperature=252.293 | | Etotal =-16118.404 grad(E)=25.092 E(BOND)=1730.726 E(ANGL)=1252.344 | | E(DIHE)=2869.726 E(IMPR)=271.763 E(VDW )=1095.486 E(ELEC)=-23427.721 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=73.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.969 E(kin)=45.096 temperature=2.582 | | Etotal =156.028 grad(E)=0.339 E(BOND)=50.863 E(ANGL)=44.432 | | E(DIHE)=8.493 E(IMPR)=16.825 E(VDW )=40.460 E(ELEC)=125.425 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11893.866 E(kin)=4367.071 temperature=250.013 | | Etotal =-16260.936 grad(E)=24.837 E(BOND)=1751.847 E(ANGL)=1210.187 | | E(DIHE)=2873.339 E(IMPR)=270.275 E(VDW )=1021.586 E(ELEC)=-23483.396 | | E(HARM)=0.000 E(CDIH)=13.372 E(NCS )=0.000 E(NOE )=81.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11901.582 E(kin)=4365.873 temperature=249.944 | | Etotal =-16267.455 grad(E)=24.863 E(BOND)=1703.015 E(ANGL)=1225.172 | | E(DIHE)=2871.796 E(IMPR)=264.655 E(VDW )=1052.748 E(ELEC)=-23472.802 | | E(HARM)=0.000 E(CDIH)=16.829 E(NCS )=0.000 E(NOE )=71.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.038 E(kin)=32.211 temperature=1.844 | | Etotal =38.264 grad(E)=0.270 E(BOND)=49.633 E(ANGL)=22.178 | | E(DIHE)=2.632 E(IMPR)=10.860 E(VDW )=16.211 E(ELEC)=44.291 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=4.901 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11774.856 E(kin)=4393.232 temperature=251.510 | | Etotal =-16168.088 grad(E)=25.016 E(BOND)=1721.489 E(ANGL)=1243.287 | | E(DIHE)=2870.416 E(IMPR)=269.393 E(VDW )=1081.240 E(ELEC)=-23442.748 | | E(HARM)=0.000 E(CDIH)=16.063 E(NCS )=0.000 E(NOE )=72.772 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.071 E(kin)=45.561 temperature=2.608 | | Etotal =147.156 grad(E)=0.336 E(BOND)=52.120 E(ANGL)=40.548 | | E(DIHE)=7.165 E(IMPR)=15.468 E(VDW )=39.810 E(ELEC)=107.671 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=5.041 | | 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 769075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11957.731 E(kin)=4365.420 temperature=249.918 | | Etotal =-16323.151 grad(E)=25.131 E(BOND)=1750.550 E(ANGL)=1250.447 | | E(DIHE)=2886.168 E(IMPR)=244.927 E(VDW )=1089.903 E(ELEC)=-23620.285 | | E(HARM)=0.000 E(CDIH)=12.214 E(NCS )=0.000 E(NOE )=62.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11918.439 E(kin)=4375.655 temperature=250.504 | | Etotal =-16294.094 grad(E)=24.847 E(BOND)=1698.998 E(ANGL)=1225.986 | | E(DIHE)=2870.364 E(IMPR)=272.230 E(VDW )=1075.219 E(ELEC)=-23523.745 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=70.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.098 E(kin)=28.514 temperature=1.632 | | Etotal =37.427 grad(E)=0.238 E(BOND)=52.009 E(ANGL)=29.285 | | E(DIHE)=7.703 E(IMPR)=12.794 E(VDW )=37.566 E(ELEC)=68.142 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=6.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11810.751 E(kin)=4388.838 temperature=251.259 | | Etotal =-16199.589 grad(E)=24.974 E(BOND)=1715.866 E(ANGL)=1238.961 | | E(DIHE)=2870.403 E(IMPR)=270.103 E(VDW )=1079.735 E(ELEC)=-23462.997 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=72.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.074 E(kin)=42.639 temperature=2.441 | | Etotal =139.887 grad(E)=0.322 E(BOND)=52.995 E(ANGL)=38.777 | | E(DIHE)=7.303 E(IMPR)=14.896 E(VDW )=39.347 E(ELEC)=105.289 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=5.436 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.03177 -0.00600 -0.02211 ang. mom. [amu A/ps] : -35958.59085-153983.14816 52934.35014 kin. ener. [Kcal/mol] : 0.53725 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12425.941 E(kin)=3805.987 temperature=217.891 | | Etotal =-16231.928 grad(E)=25.684 E(BOND)=1723.817 E(ANGL)=1288.769 | | E(DIHE)=2886.168 E(IMPR)=324.562 E(VDW )=1089.903 E(ELEC)=-23620.285 | | E(HARM)=0.000 E(CDIH)=12.214 E(NCS )=0.000 E(NOE )=62.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12812.737 E(kin)=3930.559 temperature=225.022 | | Etotal =-16743.296 grad(E)=24.189 E(BOND)=1667.676 E(ANGL)=1178.872 | | E(DIHE)=2873.776 E(IMPR)=260.543 E(VDW )=1114.940 E(ELEC)=-23929.245 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=79.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12655.827 E(kin)=3978.485 temperature=227.766 | | Etotal =-16634.312 grad(E)=24.430 E(BOND)=1635.806 E(ANGL)=1175.269 | | E(DIHE)=2875.526 E(IMPR)=263.462 E(VDW )=1088.025 E(ELEC)=-23757.630 | | E(HARM)=0.000 E(CDIH)=14.971 E(NCS )=0.000 E(NOE )=70.259 | | 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)=133.021 E(kin)=38.413 temperature=2.199 | | Etotal =119.850 grad(E)=0.308 E(BOND)=50.962 E(ANGL)=28.682 | | E(DIHE)=5.163 E(IMPR)=11.104 E(VDW )=15.080 E(ELEC)=109.311 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=5.024 | | 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 770234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12939.847 E(kin)=3891.069 temperature=222.762 | | Etotal =-16830.916 grad(E)=24.230 E(BOND)=1693.070 E(ANGL)=1159.156 | | E(DIHE)=2881.850 E(IMPR)=241.865 E(VDW )=1272.041 E(ELEC)=-24166.886 | | E(HARM)=0.000 E(CDIH)=16.260 E(NCS )=0.000 E(NOE )=71.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12891.721 E(kin)=3944.996 temperature=225.849 | | Etotal =-16836.717 grad(E)=24.077 E(BOND)=1626.124 E(ANGL)=1152.506 | | E(DIHE)=2869.966 E(IMPR)=248.249 E(VDW )=1180.579 E(ELEC)=-24003.286 | | E(HARM)=0.000 E(CDIH)=16.308 E(NCS )=0.000 E(NOE )=72.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.028 E(kin)=26.171 temperature=1.498 | | Etotal =45.285 grad(E)=0.183 E(BOND)=46.558 E(ANGL)=25.321 | | E(DIHE)=4.800 E(IMPR)=7.887 E(VDW )=38.579 E(ELEC)=79.023 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=3.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12773.774 E(kin)=3961.740 temperature=226.808 | | Etotal =-16735.514 grad(E)=24.254 E(BOND)=1630.965 E(ANGL)=1163.888 | | E(DIHE)=2872.746 E(IMPR)=255.855 E(VDW )=1134.302 E(ELEC)=-23880.458 | | E(HARM)=0.000 E(CDIH)=15.639 E(NCS )=0.000 E(NOE )=71.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.331 E(kin)=36.887 temperature=2.112 | | Etotal =135.828 grad(E)=0.309 E(BOND)=49.049 E(ANGL)=29.351 | | E(DIHE)=5.708 E(IMPR)=12.272 E(VDW )=54.767 E(ELEC)=155.510 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12962.104 E(kin)=3936.109 temperature=225.340 | | Etotal =-16898.213 grad(E)=24.209 E(BOND)=1645.149 E(ANGL)=1135.254 | | E(DIHE)=2869.411 E(IMPR)=246.262 E(VDW )=1194.524 E(ELEC)=-24080.207 | | E(HARM)=0.000 E(CDIH)=15.090 E(NCS )=0.000 E(NOE )=76.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12954.313 E(kin)=3934.413 temperature=225.243 | | Etotal =-16888.726 grad(E)=23.981 E(BOND)=1620.100 E(ANGL)=1137.699 | | E(DIHE)=2873.173 E(IMPR)=240.748 E(VDW )=1199.690 E(ELEC)=-24044.965 | | E(HARM)=0.000 E(CDIH)=15.073 E(NCS )=0.000 E(NOE )=69.756 | | 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)=21.423 E(kin)=27.647 temperature=1.583 | | Etotal =33.971 grad(E)=0.262 E(BOND)=50.660 E(ANGL)=20.985 | | E(DIHE)=5.298 E(IMPR)=10.158 E(VDW )=58.483 E(ELEC)=62.790 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=3.469 | | 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)=-12833.954 E(kin)=3952.631 temperature=226.286 | | Etotal =-16786.585 grad(E)=24.163 E(BOND)=1627.343 E(ANGL)=1155.158 | | E(DIHE)=2872.889 E(IMPR)=250.819 E(VDW )=1156.098 E(ELEC)=-23935.294 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=70.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.561 E(kin)=36.439 temperature=2.086 | | Etotal =133.793 grad(E)=0.321 E(BOND)=49.855 E(ANGL)=29.555 | | E(DIHE)=5.578 E(IMPR)=13.621 E(VDW )=63.952 E(ELEC)=153.135 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=4.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12952.918 E(kin)=3936.490 temperature=225.362 | | Etotal =-16889.408 grad(E)=23.811 E(BOND)=1610.097 E(ANGL)=1178.330 | | E(DIHE)=2866.325 E(IMPR)=227.461 E(VDW )=1174.941 E(ELEC)=-24019.817 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=62.112 | | 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)=-12976.490 E(kin)=3928.671 temperature=224.914 | | Etotal =-16905.160 grad(E)=23.908 E(BOND)=1608.866 E(ANGL)=1134.770 | | E(DIHE)=2874.862 E(IMPR)=239.188 E(VDW )=1180.790 E(ELEC)=-24030.214 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=73.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.766 E(kin)=24.737 temperature=1.416 | | Etotal =29.164 grad(E)=0.250 E(BOND)=41.612 E(ANGL)=25.645 | | E(DIHE)=4.715 E(IMPR)=7.641 E(VDW )=17.265 E(ELEC)=43.144 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=6.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12869.588 E(kin)=3946.641 temperature=225.943 | | Etotal =-16816.229 grad(E)=24.099 E(BOND)=1622.724 E(ANGL)=1150.061 | | E(DIHE)=2873.382 E(IMPR)=247.912 E(VDW )=1162.271 E(ELEC)=-23959.024 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=71.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.989 E(kin)=35.447 temperature=2.029 | | Etotal =127.571 grad(E)=0.324 E(BOND)=48.591 E(ANGL)=29.958 | | E(DIHE)=5.443 E(IMPR)=13.383 E(VDW )=57.063 E(ELEC)=140.508 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=5.088 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.01010 0.01099 0.03559 ang. mom. [amu A/ps] :-215062.15378 -53400.64534 -21568.54101 kin. ener. [Kcal/mol] : 0.52153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13421.693 E(kin)=3433.706 temperature=196.578 | | Etotal =-16855.399 grad(E)=23.933 E(BOND)=1587.287 E(ANGL)=1215.768 | | E(DIHE)=2866.325 E(IMPR)=246.843 E(VDW )=1174.941 E(ELEC)=-24019.817 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=62.112 | | 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 773074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13795.085 E(kin)=3515.398 temperature=201.255 | | Etotal =-17310.483 grad(E)=23.019 E(BOND)=1581.817 E(ANGL)=1020.946 | | E(DIHE)=2858.047 E(IMPR)=231.873 E(VDW )=1098.701 E(ELEC)=-24187.097 | | E(HARM)=0.000 E(CDIH)=16.321 E(NCS )=0.000 E(NOE )=68.908 | | 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)=-13647.514 E(kin)=3541.267 temperature=202.736 | | Etotal =-17188.781 grad(E)=22.971 E(BOND)=1531.901 E(ANGL)=1065.872 | | E(DIHE)=2866.347 E(IMPR)=226.804 E(VDW )=1116.996 E(ELEC)=-24081.621 | | E(HARM)=0.000 E(CDIH)=14.098 E(NCS )=0.000 E(NOE )=70.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.687 E(kin)=38.128 temperature=2.183 | | Etotal =110.754 grad(E)=0.384 E(BOND)=37.906 E(ANGL)=39.602 | | E(DIHE)=4.103 E(IMPR)=7.876 E(VDW )=24.238 E(ELEC)=53.899 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13922.478 E(kin)=3490.255 temperature=199.815 | | Etotal =-17412.733 grad(E)=22.604 E(BOND)=1549.385 E(ANGL)=1016.381 | | E(DIHE)=2870.370 E(IMPR)=220.243 E(VDW )=1177.890 E(ELEC)=-24327.613 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=68.296 | | 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)=-13876.472 E(kin)=3508.084 temperature=200.836 | | Etotal =-17384.557 grad(E)=22.605 E(BOND)=1510.974 E(ANGL)=1019.735 | | E(DIHE)=2869.155 E(IMPR)=222.191 E(VDW )=1155.718 E(ELEC)=-24247.594 | | E(HARM)=0.000 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=68.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.360 E(kin)=25.541 temperature=1.462 | | Etotal =35.317 grad(E)=0.319 E(BOND)=30.963 E(ANGL)=25.366 | | E(DIHE)=8.037 E(IMPR)=6.633 E(VDW )=39.970 E(ELEC)=70.356 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=4.977 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13761.993 E(kin)=3524.676 temperature=201.786 | | Etotal =-17286.669 grad(E)=22.788 E(BOND)=1521.437 E(ANGL)=1042.803 | | E(DIHE)=2867.751 E(IMPR)=224.497 E(VDW )=1136.357 E(ELEC)=-24164.608 | | E(HARM)=0.000 E(CDIH)=15.252 E(NCS )=0.000 E(NOE )=69.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.708 E(kin)=36.446 temperature=2.087 | | Etotal =127.824 grad(E)=0.398 E(BOND)=36.156 E(ANGL)=40.473 | | E(DIHE)=6.533 E(IMPR)=7.638 E(VDW )=38.307 E(ELEC)=103.992 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14011.337 E(kin)=3514.005 temperature=201.175 | | Etotal =-17525.343 grad(E)=22.048 E(BOND)=1503.048 E(ANGL)=1002.202 | | E(DIHE)=2864.364 E(IMPR)=220.327 E(VDW )=1236.751 E(ELEC)=-24440.339 | | E(HARM)=0.000 E(CDIH)=15.762 E(NCS )=0.000 E(NOE )=72.543 | | 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)=-13974.211 E(kin)=3503.511 temperature=200.574 | | Etotal =-17477.722 grad(E)=22.477 E(BOND)=1505.165 E(ANGL)=1028.851 | | E(DIHE)=2862.734 E(IMPR)=216.908 E(VDW )=1215.825 E(ELEC)=-24388.399 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=65.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.653 E(kin)=25.588 temperature=1.465 | | Etotal =36.672 grad(E)=0.264 E(BOND)=31.212 E(ANGL)=19.856 | | E(DIHE)=5.611 E(IMPR)=7.999 E(VDW )=26.165 E(ELEC)=51.016 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=3.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13832.733 E(kin)=3517.621 temperature=201.382 | | Etotal =-17350.353 grad(E)=22.685 E(BOND)=1516.013 E(ANGL)=1038.153 | | E(DIHE)=2866.079 E(IMPR)=221.967 E(VDW )=1162.846 E(ELEC)=-24239.205 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=68.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.761 E(kin)=34.689 temperature=1.986 | | Etotal =139.472 grad(E)=0.387 E(BOND)=35.427 E(ANGL)=35.591 | | E(DIHE)=6.674 E(IMPR)=8.545 E(VDW )=51.087 E(ELEC)=138.588 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=4.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14031.441 E(kin)=3474.412 temperature=198.908 | | Etotal =-17505.853 grad(E)=22.597 E(BOND)=1520.592 E(ANGL)=1050.357 | | E(DIHE)=2859.937 E(IMPR)=226.999 E(VDW )=1282.659 E(ELEC)=-24522.905 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=68.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14021.728 E(kin)=3496.471 temperature=200.171 | | Etotal =-17518.199 grad(E)=22.425 E(BOND)=1501.131 E(ANGL)=1038.117 | | E(DIHE)=2863.128 E(IMPR)=211.320 E(VDW )=1307.351 E(ELEC)=-24523.191 | | E(HARM)=0.000 E(CDIH)=12.056 E(NCS )=0.000 E(NOE )=71.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.662 E(kin)=22.191 temperature=1.270 | | Etotal =23.514 grad(E)=0.193 E(BOND)=31.039 E(ANGL)=15.490 | | E(DIHE)=6.558 E(IMPR)=8.720 E(VDW )=29.678 E(ELEC)=47.311 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=4.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13879.982 E(kin)=3512.333 temperature=201.079 | | Etotal =-17392.315 grad(E)=22.620 E(BOND)=1512.293 E(ANGL)=1038.144 | | E(DIHE)=2865.341 E(IMPR)=219.306 E(VDW )=1198.973 E(ELEC)=-24310.201 | | E(HARM)=0.000 E(CDIH)=14.575 E(NCS )=0.000 E(NOE )=69.256 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.867 E(kin)=33.309 temperature=1.907 | | Etotal =141.456 grad(E)=0.367 E(BOND)=34.981 E(ANGL)=31.781 | | E(DIHE)=6.767 E(IMPR)=9.748 E(VDW )=78.057 E(ELEC)=173.453 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=4.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.01229 0.02666 -0.01255 ang. mom. [amu A/ps] : 202610.31456 -57215.30716 101451.74682 kin. ener. [Kcal/mol] : 0.35690 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14434.858 E(kin)=3046.602 temperature=174.416 | | Etotal =-17481.460 grad(E)=22.684 E(BOND)=1498.568 E(ANGL)=1087.440 | | E(DIHE)=2859.937 E(IMPR)=236.333 E(VDW )=1282.659 E(ELEC)=-24522.905 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=68.278 | | 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 778359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14866.908 E(kin)=3089.292 temperature=176.860 | | Etotal =-17956.200 grad(E)=21.221 E(BOND)=1422.371 E(ANGL)=931.446 | | E(DIHE)=2867.112 E(IMPR)=192.537 E(VDW )=1278.370 E(ELEC)=-24732.610 | | E(HARM)=0.000 E(CDIH)=11.844 E(NCS )=0.000 E(NOE )=72.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14697.707 E(kin)=3109.691 temperature=178.028 | | Etotal =-17807.398 grad(E)=21.567 E(BOND)=1442.338 E(ANGL)=965.057 | | E(DIHE)=2860.941 E(IMPR)=206.255 E(VDW )=1274.942 E(ELEC)=-24639.492 | | E(HARM)=0.000 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=69.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.619 E(kin)=34.114 temperature=1.953 | | Etotal =129.253 grad(E)=0.325 E(BOND)=32.613 E(ANGL)=35.081 | | E(DIHE)=4.472 E(IMPR)=8.915 E(VDW )=8.219 E(ELEC)=74.348 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=5.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14957.214 E(kin)=3055.411 temperature=174.921 | | Etotal =-18012.625 grad(E)=21.007 E(BOND)=1473.185 E(ANGL)=901.211 | | E(DIHE)=2871.362 E(IMPR)=203.072 E(VDW )=1295.720 E(ELEC)=-24833.113 | | E(HARM)=0.000 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=64.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14940.824 E(kin)=3067.178 temperature=175.594 | | Etotal =-18008.002 grad(E)=21.122 E(BOND)=1420.011 E(ANGL)=909.475 | | E(DIHE)=2863.024 E(IMPR)=195.485 E(VDW )=1292.795 E(ELEC)=-24769.940 | | E(HARM)=0.000 E(CDIH)=14.067 E(NCS )=0.000 E(NOE )=67.082 | | 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)=31.510 E(kin)=26.462 temperature=1.515 | | Etotal =32.709 grad(E)=0.247 E(BOND)=29.022 E(ANGL)=15.719 | | E(DIHE)=4.231 E(IMPR)=7.690 E(VDW )=13.146 E(ELEC)=38.604 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=4.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14819.266 E(kin)=3088.434 temperature=176.811 | | Etotal =-17907.700 grad(E)=21.344 E(BOND)=1431.175 E(ANGL)=937.266 | | E(DIHE)=2861.982 E(IMPR)=200.870 E(VDW )=1283.868 E(ELEC)=-24704.716 | | E(HARM)=0.000 E(CDIH)=13.331 E(NCS )=0.000 E(NOE )=68.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.406 E(kin)=37.200 temperature=2.130 | | Etotal =137.654 grad(E)=0.365 E(BOND)=32.826 E(ANGL)=38.874 | | E(DIHE)=4.476 E(IMPR)=9.915 E(VDW )=14.137 E(ELEC)=88.109 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=5.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15024.851 E(kin)=3080.516 temperature=176.358 | | Etotal =-18105.368 grad(E)=20.771 E(BOND)=1401.945 E(ANGL)=890.646 | | E(DIHE)=2855.290 E(IMPR)=199.146 E(VDW )=1307.316 E(ELEC)=-24846.100 | | E(HARM)=0.000 E(CDIH)=17.028 E(NCS )=0.000 E(NOE )=69.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14996.505 E(kin)=3065.332 temperature=175.489 | | Etotal =-18061.837 grad(E)=21.011 E(BOND)=1413.525 E(ANGL)=906.734 | | E(DIHE)=2860.766 E(IMPR)=201.472 E(VDW )=1300.715 E(ELEC)=-24829.745 | | E(HARM)=0.000 E(CDIH)=15.562 E(NCS )=0.000 E(NOE )=69.135 | | 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)=23.993 E(kin)=19.084 temperature=1.093 | | Etotal =28.950 grad(E)=0.222 E(BOND)=29.425 E(ANGL)=17.853 | | E(DIHE)=8.032 E(IMPR)=7.873 E(VDW )=12.376 E(ELEC)=28.725 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14878.346 E(kin)=3080.733 temperature=176.370 | | Etotal =-17959.079 grad(E)=21.233 E(BOND)=1425.291 E(ANGL)=927.089 | | E(DIHE)=2861.577 E(IMPR)=201.071 E(VDW )=1289.484 E(ELEC)=-24746.393 | | E(HARM)=0.000 E(CDIH)=14.075 E(NCS )=0.000 E(NOE )=68.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.969 E(kin)=34.097 temperature=1.952 | | Etotal =134.875 grad(E)=0.360 E(BOND)=32.806 E(ANGL)=36.344 | | E(DIHE)=5.932 E(IMPR)=9.288 E(VDW )=15.728 E(ELEC)=94.469 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=5.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14996.763 E(kin)=3044.189 temperature=174.278 | | Etotal =-18040.952 grad(E)=21.193 E(BOND)=1420.756 E(ANGL)=941.565 | | E(DIHE)=2854.356 E(IMPR)=201.701 E(VDW )=1352.278 E(ELEC)=-24902.794 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=77.507 | | 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)=-15026.990 E(kin)=3053.331 temperature=174.802 | | Etotal =-18080.321 grad(E)=20.965 E(BOND)=1406.369 E(ANGL)=929.769 | | E(DIHE)=2851.729 E(IMPR)=197.055 E(VDW )=1300.349 E(ELEC)=-24848.431 | | E(HARM)=0.000 E(CDIH)=12.779 E(NCS )=0.000 E(NOE )=70.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.305 E(kin)=16.345 temperature=0.936 | | Etotal =22.040 grad(E)=0.129 E(BOND)=26.817 E(ANGL)=19.053 | | E(DIHE)=4.083 E(IMPR)=6.116 E(VDW )=23.584 E(ELEC)=33.109 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=5.590 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14915.507 E(kin)=3073.883 temperature=175.978 | | Etotal =-17989.389 grad(E)=21.166 E(BOND)=1420.561 E(ANGL)=927.759 | | E(DIHE)=2859.115 E(IMPR)=200.067 E(VDW )=1292.200 E(ELEC)=-24771.902 | | E(HARM)=0.000 E(CDIH)=13.751 E(NCS )=0.000 E(NOE )=69.061 | | 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)=149.751 E(kin)=32.856 temperature=1.881 | | Etotal =128.535 grad(E)=0.339 E(BOND)=32.466 E(ANGL)=32.905 | | E(DIHE)=6.982 E(IMPR)=8.780 E(VDW )=18.620 E(ELEC)=94.443 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=5.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.02027 0.03090 -0.01538 ang. mom. [amu A/ps] : 40575.65425 10997.36186 -161.65366 kin. ener. [Kcal/mol] : 0.56090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15341.720 E(kin)=2665.619 temperature=152.605 | | Etotal =-18007.339 grad(E)=21.341 E(BOND)=1410.067 E(ANGL)=974.604 | | E(DIHE)=2854.356 E(IMPR)=212.964 E(VDW )=1352.278 E(ELEC)=-24902.794 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=77.507 | | 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 785101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15898.752 E(kin)=2642.342 temperature=151.273 | | Etotal =-18541.094 grad(E)=19.573 E(BOND)=1358.292 E(ANGL)=829.899 | | E(DIHE)=2845.906 E(IMPR)=187.060 E(VDW )=1311.158 E(ELEC)=-25156.898 | | E(HARM)=0.000 E(CDIH)=17.989 E(NCS )=0.000 E(NOE )=65.500 | | 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)=-15697.387 E(kin)=2687.139 temperature=153.837 | | Etotal =-18384.526 grad(E)=19.910 E(BOND)=1333.746 E(ANGL)=860.082 | | E(DIHE)=2850.322 E(IMPR)=186.088 E(VDW )=1304.466 E(ELEC)=-25003.783 | | E(HARM)=0.000 E(CDIH)=11.994 E(NCS )=0.000 E(NOE )=72.558 | | 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)=163.544 E(kin)=39.261 temperature=2.248 | | Etotal =133.736 grad(E)=0.429 E(BOND)=33.391 E(ANGL)=35.293 | | E(DIHE)=3.688 E(IMPR)=9.223 E(VDW )=28.259 E(ELEC)=96.952 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=4.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16013.469 E(kin)=2625.055 temperature=150.283 | | Etotal =-18638.524 grad(E)=19.060 E(BOND)=1346.844 E(ANGL)=806.575 | | E(DIHE)=2870.766 E(IMPR)=183.009 E(VDW )=1430.163 E(ELEC)=-25352.356 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=66.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15973.383 E(kin)=2633.115 temperature=150.744 | | Etotal =-18606.498 grad(E)=19.413 E(BOND)=1314.026 E(ANGL)=812.354 | | E(DIHE)=2860.743 E(IMPR)=183.786 E(VDW )=1393.670 E(ELEC)=-25250.361 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=65.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.914 E(kin)=19.687 temperature=1.127 | | Etotal =28.174 grad(E)=0.272 E(BOND)=22.606 E(ANGL)=20.686 | | E(DIHE)=7.670 E(IMPR)=6.574 E(VDW )=52.407 E(ELEC)=79.951 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=6.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15835.385 E(kin)=2660.127 temperature=152.291 | | Etotal =-18495.512 grad(E)=19.661 E(BOND)=1323.886 E(ANGL)=836.218 | | E(DIHE)=2855.533 E(IMPR)=184.937 E(VDW )=1349.068 E(ELEC)=-25127.072 | | E(HARM)=0.000 E(CDIH)=12.870 E(NCS )=0.000 E(NOE )=69.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.204 E(kin)=41.160 temperature=2.356 | | Etotal =147.165 grad(E)=0.437 E(BOND)=30.170 E(ANGL)=37.500 | | E(DIHE)=7.960 E(IMPR)=8.091 E(VDW )=61.334 E(ELEC)=151.974 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=6.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16049.909 E(kin)=2601.354 temperature=148.926 | | Etotal =-18651.263 grad(E)=19.142 E(BOND)=1332.775 E(ANGL)=835.428 | | E(DIHE)=2864.914 E(IMPR)=169.812 E(VDW )=1430.998 E(ELEC)=-25360.123 | | E(HARM)=0.000 E(CDIH)=10.619 E(NCS )=0.000 E(NOE )=64.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16044.745 E(kin)=2624.045 temperature=150.225 | | Etotal =-18668.790 grad(E)=19.286 E(BOND)=1301.986 E(ANGL)=805.408 | | E(DIHE)=2865.776 E(IMPR)=175.005 E(VDW )=1409.533 E(ELEC)=-25306.582 | | E(HARM)=0.000 E(CDIH)=12.836 E(NCS )=0.000 E(NOE )=67.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.577 E(kin)=20.985 temperature=1.201 | | Etotal =28.281 grad(E)=0.214 E(BOND)=23.693 E(ANGL)=19.857 | | E(DIHE)=4.094 E(IMPR)=7.603 E(VDW )=16.017 E(ELEC)=23.157 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15905.172 E(kin)=2648.100 temperature=151.602 | | Etotal =-18553.271 grad(E)=19.536 E(BOND)=1316.586 E(ANGL)=825.948 | | E(DIHE)=2858.947 E(IMPR)=181.627 E(VDW )=1369.223 E(ELEC)=-25186.909 | | E(HARM)=0.000 E(CDIH)=12.859 E(NCS )=0.000 E(NOE )=68.448 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.369 E(kin)=39.567 temperature=2.265 | | Etotal =146.209 grad(E)=0.417 E(BOND)=30.009 E(ANGL)=35.775 | | E(DIHE)=8.435 E(IMPR)=9.211 E(VDW )=58.360 E(ELEC)=150.788 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=5.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16019.166 E(kin)=2618.999 temperature=149.936 | | Etotal =-18638.165 grad(E)=19.483 E(BOND)=1336.560 E(ANGL)=817.881 | | E(DIHE)=2859.749 E(IMPR)=180.483 E(VDW )=1430.009 E(ELEC)=-25337.744 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=66.590 | | 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)=-16029.527 E(kin)=2617.513 temperature=149.851 | | Etotal =-18647.040 grad(E)=19.343 E(BOND)=1310.099 E(ANGL)=818.329 | | E(DIHE)=2860.182 E(IMPR)=177.958 E(VDW )=1435.631 E(ELEC)=-25329.168 | | E(HARM)=0.000 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=67.003 | | 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)=9.155 E(kin)=16.757 temperature=0.959 | | Etotal =16.846 grad(E)=0.100 E(BOND)=24.147 E(ANGL)=14.953 | | E(DIHE)=4.894 E(IMPR)=8.518 E(VDW )=9.873 E(ELEC)=23.328 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15936.260 E(kin)=2640.453 temperature=151.165 | | Etotal =-18576.713 grad(E)=19.488 E(BOND)=1314.964 E(ANGL)=824.043 | | E(DIHE)=2859.256 E(IMPR)=180.709 E(VDW )=1385.825 E(ELEC)=-25222.474 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=68.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.652 E(kin)=37.680 temperature=2.157 | | Etotal =133.238 grad(E)=0.374 E(BOND)=28.793 E(ANGL)=32.042 | | E(DIHE)=7.722 E(IMPR)=9.181 E(VDW )=58.358 E(ELEC)=144.856 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.01874 0.02613 0.01252 ang. mom. [amu A/ps] : 30034.15417 -75848.88871 -22260.14795 kin. ener. [Kcal/mol] : 0.41689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16441.613 E(kin)=2161.107 temperature=123.722 | | Etotal =-18602.719 grad(E)=19.679 E(BOND)=1336.560 E(ANGL)=847.802 | | E(DIHE)=2859.749 E(IMPR)=186.007 E(VDW )=1430.009 E(ELEC)=-25337.744 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=66.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16942.577 E(kin)=2203.227 temperature=126.134 | | Etotal =-19145.804 grad(E)=17.817 E(BOND)=1241.294 E(ANGL)=712.307 | | E(DIHE)=2869.131 E(IMPR)=154.189 E(VDW )=1484.756 E(ELEC)=-25684.029 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=66.622 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16726.972 E(kin)=2244.810 temperature=128.514 | | Etotal =-18971.782 grad(E)=18.307 E(BOND)=1242.894 E(ANGL)=746.490 | | E(DIHE)=2866.424 E(IMPR)=165.727 E(VDW )=1417.087 E(ELEC)=-25486.924 | | E(HARM)=0.000 E(CDIH)=11.194 E(NCS )=0.000 E(NOE )=65.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.764 E(kin)=22.624 temperature=1.295 | | Etotal =143.191 grad(E)=0.365 E(BOND)=31.257 E(ANGL)=32.356 | | E(DIHE)=5.042 E(IMPR)=8.334 E(VDW )=26.246 E(ELEC)=115.385 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=2.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17000.352 E(kin)=2203.895 temperature=126.172 | | Etotal =-19204.247 grad(E)=17.645 E(BOND)=1251.098 E(ANGL)=682.122 | | E(DIHE)=2874.608 E(IMPR)=150.619 E(VDW )=1606.173 E(ELEC)=-25844.879 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=67.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16987.724 E(kin)=2190.182 temperature=125.387 | | Etotal =-19177.907 grad(E)=17.813 E(BOND)=1217.798 E(ANGL)=715.518 | | E(DIHE)=2866.425 E(IMPR)=156.521 E(VDW )=1548.968 E(ELEC)=-25762.250 | | E(HARM)=0.000 E(CDIH)=12.994 E(NCS )=0.000 E(NOE )=66.120 | | 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)=21.761 E(kin)=16.312 temperature=0.934 | | Etotal =23.295 grad(E)=0.200 E(BOND)=24.838 E(ANGL)=13.979 | | E(DIHE)=4.978 E(IMPR)=6.023 E(VDW )=30.185 E(ELEC)=41.583 | | E(HARM)=0.000 E(CDIH)=2.281 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 100 steps ----------------------------- | E(kin)+E(total)=-16857.348 E(kin)=2217.496 temperature=126.950 | | Etotal =-19074.844 grad(E)=18.060 E(BOND)=1230.346 E(ANGL)=731.004 | | E(DIHE)=2866.425 E(IMPR)=161.124 E(VDW )=1483.028 E(ELEC)=-25624.587 | | E(HARM)=0.000 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=65.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.277 E(kin)=33.690 temperature=1.929 | | Etotal =145.413 grad(E)=0.384 E(BOND)=30.893 E(ANGL)=29.343 | | E(DIHE)=5.010 E(IMPR)=8.605 E(VDW )=71.751 E(ELEC)=162.704 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=2.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17013.786 E(kin)=2190.294 temperature=125.393 | | Etotal =-19204.080 grad(E)=17.769 E(BOND)=1260.750 E(ANGL)=709.883 | | E(DIHE)=2846.942 E(IMPR)=164.707 E(VDW )=1490.701 E(ELEC)=-25751.873 | | E(HARM)=0.000 E(CDIH)=12.321 E(NCS )=0.000 E(NOE )=62.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17010.389 E(kin)=2185.106 temperature=125.096 | | Etotal =-19195.496 grad(E)=17.761 E(BOND)=1211.450 E(ANGL)=715.199 | | E(DIHE)=2857.014 E(IMPR)=164.308 E(VDW )=1523.327 E(ELEC)=-25745.661 | | E(HARM)=0.000 E(CDIH)=12.584 E(NCS )=0.000 E(NOE )=66.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.309 E(kin)=16.300 temperature=0.933 | | Etotal =16.131 grad(E)=0.136 E(BOND)=24.567 E(ANGL)=14.275 | | E(DIHE)=7.477 E(IMPR)=6.545 E(VDW )=48.890 E(ELEC)=52.779 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=4.402 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16908.362 E(kin)=2206.700 temperature=126.332 | | Etotal =-19115.061 grad(E)=17.960 E(BOND)=1224.047 E(ANGL)=725.735 | | E(DIHE)=2863.288 E(IMPR)=162.185 E(VDW )=1496.461 E(ELEC)=-25664.945 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=65.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.128 E(kin)=32.839 temperature=1.880 | | Etotal =131.978 grad(E)=0.353 E(BOND)=30.278 E(ANGL)=26.409 | | E(DIHE)=7.419 E(IMPR)=8.118 E(VDW )=67.748 E(ELEC)=147.765 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=3.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17020.283 E(kin)=2186.170 temperature=125.157 | | Etotal =-19206.453 grad(E)=17.621 E(BOND)=1254.510 E(ANGL)=721.256 | | E(DIHE)=2850.603 E(IMPR)=160.809 E(VDW )=1546.414 E(ELEC)=-25821.638 | | E(HARM)=0.000 E(CDIH)=14.748 E(NCS )=0.000 E(NOE )=66.845 | | 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)=-17009.577 E(kin)=2183.796 temperature=125.021 | | Etotal =-19193.373 grad(E)=17.744 E(BOND)=1214.797 E(ANGL)=725.399 | | E(DIHE)=2853.238 E(IMPR)=158.586 E(VDW )=1494.524 E(ELEC)=-25722.205 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=69.113 | | 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)=9.641 E(kin)=13.752 temperature=0.787 | | Etotal =16.052 grad(E)=0.120 E(BOND)=30.870 E(ANGL)=10.946 | | E(DIHE)=3.557 E(IMPR)=5.342 E(VDW )=19.467 E(ELEC)=40.052 | | E(HARM)=0.000 E(CDIH)=1.318 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16933.666 E(kin)=2200.974 temperature=126.005 | | Etotal =-19134.639 grad(E)=17.906 E(BOND)=1221.735 E(ANGL)=725.651 | | E(DIHE)=2860.775 E(IMPR)=161.285 E(VDW )=1495.977 E(ELEC)=-25679.260 | | E(HARM)=0.000 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=66.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.866 E(kin)=30.893 temperature=1.769 | | Etotal =119.491 grad(E)=0.325 E(BOND)=30.690 E(ANGL)=23.517 | | E(DIHE)=7.962 E(IMPR)=7.680 E(VDW )=59.479 E(ELEC)=131.877 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=4.071 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00891 0.03040 -0.00549 ang. mom. [amu A/ps] : -48945.90341 66172.56470 7120.63268 kin. ener. [Kcal/mol] : 0.36187 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17443.226 E(kin)=1739.672 temperature=99.595 | | Etotal =-19182.898 grad(E)=17.729 E(BOND)=1254.510 E(ANGL)=744.810 | | E(DIHE)=2850.603 E(IMPR)=160.809 E(VDW )=1546.414 E(ELEC)=-25821.638 | | E(HARM)=0.000 E(CDIH)=14.748 E(NCS )=0.000 E(NOE )=66.845 | | 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 794654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17910.416 E(kin)=1775.627 temperature=101.654 | | Etotal =-19686.043 grad(E)=15.981 E(BOND)=1133.420 E(ANGL)=619.779 | | E(DIHE)=2846.404 E(IMPR)=139.610 E(VDW )=1559.606 E(ELEC)=-26063.103 | | E(HARM)=0.000 E(CDIH)=12.639 E(NCS )=0.000 E(NOE )=65.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17734.309 E(kin)=1804.274 temperature=103.294 | | Etotal =-19538.583 grad(E)=16.396 E(BOND)=1131.310 E(ANGL)=657.265 | | E(DIHE)=2851.327 E(IMPR)=140.507 E(VDW )=1514.793 E(ELEC)=-25913.942 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=67.335 | | 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)=143.157 E(kin)=32.703 temperature=1.872 | | Etotal =120.271 grad(E)=0.414 E(BOND)=38.575 E(ANGL)=31.842 | | E(DIHE)=3.112 E(IMPR)=5.179 E(VDW )=31.911 E(ELEC)=97.816 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=5.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17987.459 E(kin)=1745.638 temperature=99.937 | | Etotal =-19733.097 grad(E)=15.816 E(BOND)=1131.576 E(ANGL)=588.903 | | E(DIHE)=2860.162 E(IMPR)=144.687 E(VDW )=1648.194 E(ELEC)=-26182.445 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=64.684 | | 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)=-17968.757 E(kin)=1755.198 temperature=100.484 | | Etotal =-19723.955 grad(E)=15.893 E(BOND)=1105.243 E(ANGL)=617.514 | | E(DIHE)=2855.140 E(IMPR)=138.516 E(VDW )=1612.717 E(ELEC)=-26133.621 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=67.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.840 E(kin)=16.427 temperature=0.940 | | Etotal =21.614 grad(E)=0.217 E(BOND)=34.238 E(ANGL)=15.657 | | E(DIHE)=4.416 E(IMPR)=4.835 E(VDW )=46.237 E(ELEC)=69.361 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17851.533 E(kin)=1779.736 temperature=101.889 | | Etotal =-19631.269 grad(E)=16.145 E(BOND)=1118.276 E(ANGL)=637.390 | | E(DIHE)=2853.234 E(IMPR)=139.512 E(VDW )=1563.755 E(ELEC)=-26023.782 | | E(HARM)=0.000 E(CDIH)=12.701 E(NCS )=0.000 E(NOE )=67.645 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.722 E(kin)=35.662 temperature=2.042 | | Etotal =126.716 grad(E)=0.415 E(BOND)=38.730 E(ANGL)=32.009 | | E(DIHE)=4.270 E(IMPR)=5.108 E(VDW )=63.050 E(ELEC)=138.759 | | E(HARM)=0.000 E(CDIH)=1.998 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 | ------------------------------------------------------------------------------- NBONDS: found 795400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17986.336 E(kin)=1761.641 temperature=100.853 | | Etotal =-19747.978 grad(E)=15.679 E(BOND)=1102.508 E(ANGL)=613.466 | | E(DIHE)=2852.924 E(IMPR)=128.222 E(VDW )=1588.825 E(ELEC)=-26115.105 | | E(HARM)=0.000 E(CDIH)=11.515 E(NCS )=0.000 E(NOE )=69.667 | | 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)=-17993.362 E(kin)=1746.867 temperature=100.007 | | Etotal =-19740.229 grad(E)=15.836 E(BOND)=1106.695 E(ANGL)=620.572 | | E(DIHE)=2853.783 E(IMPR)=131.352 E(VDW )=1642.922 E(ELEC)=-26171.080 | | E(HARM)=0.000 E(CDIH)=11.195 E(NCS )=0.000 E(NOE )=64.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.967 E(kin)=12.492 temperature=0.715 | | Etotal =13.420 grad(E)=0.157 E(BOND)=34.750 E(ANGL)=10.682 | | E(DIHE)=3.637 E(IMPR)=5.376 E(VDW )=23.030 E(ELEC)=37.158 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=2.526 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17898.809 E(kin)=1768.780 temperature=101.262 | | Etotal =-19667.589 grad(E)=16.042 E(BOND)=1114.416 E(ANGL)=631.784 | | E(DIHE)=2853.417 E(IMPR)=136.792 E(VDW )=1590.144 E(ELEC)=-26072.881 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=66.541 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.695 E(kin)=33.763 temperature=1.933 | | Etotal =115.771 grad(E)=0.380 E(BOND)=37.846 E(ANGL)=27.999 | | E(DIHE)=4.078 E(IMPR)=6.467 E(VDW )=64.960 E(ELEC)=134.602 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=4.790 | | 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 796144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17961.034 E(kin)=1745.903 temperature=99.952 | | Etotal =-19706.937 grad(E)=16.037 E(BOND)=1119.641 E(ANGL)=645.718 | | E(DIHE)=2856.491 E(IMPR)=126.623 E(VDW )=1592.305 E(ELEC)=-26117.111 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=60.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17974.598 E(kin)=1743.797 temperature=99.831 | | Etotal =-19718.395 grad(E)=15.882 E(BOND)=1106.398 E(ANGL)=620.764 | | E(DIHE)=2857.169 E(IMPR)=133.113 E(VDW )=1597.827 E(ELEC)=-26109.687 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=65.097 | | 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)=10.397 E(kin)=9.617 temperature=0.551 | | Etotal =13.824 grad(E)=0.121 E(BOND)=32.223 E(ANGL)=12.077 | | E(DIHE)=3.344 E(IMPR)=4.640 E(VDW )=15.462 E(ELEC)=32.037 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=1.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17917.756 E(kin)=1762.534 temperature=100.904 | | Etotal =-19680.290 grad(E)=16.002 E(BOND)=1112.411 E(ANGL)=629.029 | | E(DIHE)=2854.355 E(IMPR)=135.872 E(VDW )=1592.065 E(ELEC)=-26082.083 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=66.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.803 E(kin)=31.545 temperature=1.806 | | Etotal =102.878 grad(E)=0.342 E(BOND)=36.686 E(ANGL)=25.440 | | E(DIHE)=4.232 E(IMPR)=6.268 E(VDW )=56.883 E(ELEC)=118.739 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=4.301 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.01647 -0.01845 0.00694 ang. mom. [amu A/ps] : 138851.80786 -38545.61023 48435.53329 kin. ener. [Kcal/mol] : 0.23107 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18392.101 E(kin)=1314.836 temperature=75.274 | | Etotal =-19706.937 grad(E)=16.037 E(BOND)=1119.641 E(ANGL)=645.718 | | E(DIHE)=2856.491 E(IMPR)=126.623 E(VDW )=1592.305 E(ELEC)=-26117.111 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=60.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18873.943 E(kin)=1327.305 temperature=75.988 | | Etotal =-20201.248 grad(E)=13.723 E(BOND)=1006.008 E(ANGL)=534.172 | | E(DIHE)=2842.688 E(IMPR)=114.212 E(VDW )=1591.050 E(ELEC)=-26367.297 | | E(HARM)=0.000 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=66.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18690.689 E(kin)=1368.354 temperature=78.338 | | Etotal =-20059.042 grad(E)=14.332 E(BOND)=1022.928 E(ANGL)=547.049 | | E(DIHE)=2847.805 E(IMPR)=116.667 E(VDW )=1561.489 E(ELEC)=-26229.459 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=63.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.640 E(kin)=31.627 temperature=1.811 | | Etotal =126.884 grad(E)=0.460 E(BOND)=21.448 E(ANGL)=25.915 | | E(DIHE)=2.950 E(IMPR)=4.778 E(VDW )=16.557 E(ELEC)=84.549 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18938.991 E(kin)=1321.618 temperature=75.662 | | Etotal =-20260.609 grad(E)=13.584 E(BOND)=1014.045 E(ANGL)=497.473 | | E(DIHE)=2848.706 E(IMPR)=112.790 E(VDW )=1732.997 E(ELEC)=-26538.111 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=62.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18907.218 E(kin)=1317.913 temperature=75.450 | | Etotal =-20225.132 grad(E)=13.787 E(BOND)=1001.437 E(ANGL)=520.298 | | E(DIHE)=2848.625 E(IMPR)=112.208 E(VDW )=1651.193 E(ELEC)=-26432.415 | | E(HARM)=0.000 E(CDIH)=10.549 E(NCS )=0.000 E(NOE )=62.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.636 E(kin)=12.632 temperature=0.723 | | Etotal =24.198 grad(E)=0.217 E(BOND)=13.708 E(ANGL)=11.088 | | E(DIHE)=2.463 E(IMPR)=3.649 E(VDW )=45.146 E(ELEC)=62.693 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=3.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18798.953 E(kin)=1343.134 temperature=76.894 | | Etotal =-20142.087 grad(E)=14.059 E(BOND)=1012.183 E(ANGL)=533.674 | | E(DIHE)=2848.215 E(IMPR)=114.438 E(VDW )=1606.341 E(ELEC)=-26330.937 | | E(HARM)=0.000 E(CDIH)=10.685 E(NCS )=0.000 E(NOE )=63.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.086 E(kin)=34.871 temperature=1.996 | | Etotal =123.446 grad(E)=0.451 E(BOND)=20.962 E(ANGL)=24.003 | | E(DIHE)=2.748 E(IMPR)=4.800 E(VDW )=56.284 E(ELEC)=125.846 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=2.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18949.645 E(kin)=1325.157 temperature=75.865 | | Etotal =-20274.802 grad(E)=13.554 E(BOND)=997.109 E(ANGL)=513.654 | | E(DIHE)=2836.752 E(IMPR)=116.656 E(VDW )=1699.458 E(ELEC)=-26518.615 | | E(HARM)=0.000 E(CDIH)=11.299 E(NCS )=0.000 E(NOE )=68.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18945.688 E(kin)=1311.501 temperature=75.083 | | Etotal =-20257.189 grad(E)=13.689 E(BOND)=1007.554 E(ANGL)=521.017 | | E(DIHE)=2838.396 E(IMPR)=113.655 E(VDW )=1712.251 E(ELEC)=-26528.236 | | E(HARM)=0.000 E(CDIH)=11.752 E(NCS )=0.000 E(NOE )=66.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.101 E(kin)=9.289 temperature=0.532 | | Etotal =9.664 grad(E)=0.148 E(BOND)=8.992 E(ANGL)=7.194 | | E(DIHE)=4.166 E(IMPR)=3.606 E(VDW )=14.645 E(ELEC)=14.300 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18847.865 E(kin)=1332.589 temperature=76.290 | | Etotal =-20180.454 grad(E)=13.936 E(BOND)=1010.640 E(ANGL)=529.455 | | E(DIHE)=2844.942 E(IMPR)=114.177 E(VDW )=1641.644 E(ELEC)=-26396.704 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=64.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.155 E(kin)=32.585 temperature=1.865 | | Etotal =114.606 grad(E)=0.416 E(BOND)=18.018 E(ANGL)=20.904 | | E(DIHE)=5.679 E(IMPR)=4.453 E(VDW )=68.381 E(ELEC)=138.841 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=3.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18934.484 E(kin)=1289.253 temperature=73.809 | | Etotal =-20223.737 grad(E)=13.906 E(BOND)=1006.671 E(ANGL)=540.406 | | E(DIHE)=2840.186 E(IMPR)=128.906 E(VDW )=1650.950 E(ELEC)=-26463.415 | | E(HARM)=0.000 E(CDIH)=10.317 E(NCS )=0.000 E(NOE )=62.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18942.343 E(kin)=1307.609 temperature=74.860 | | Etotal =-20249.952 grad(E)=13.703 E(BOND)=1003.087 E(ANGL)=524.179 | | E(DIHE)=2838.860 E(IMPR)=115.451 E(VDW )=1667.999 E(ELEC)=-26475.272 | | E(HARM)=0.000 E(CDIH)=10.879 E(NCS )=0.000 E(NOE )=64.865 | | 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)=7.761 E(kin)=6.973 temperature=0.399 | | Etotal =10.070 grad(E)=0.079 E(BOND)=8.695 E(ANGL)=8.785 | | E(DIHE)=3.082 E(IMPR)=4.017 E(VDW )=12.297 E(ELEC)=18.220 | | E(HARM)=0.000 E(CDIH)=0.838 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 200 steps ----------------------------- | E(kin)+E(total)=-18871.484 E(kin)=1326.344 temperature=75.933 | | Etotal =-20197.829 grad(E)=13.878 E(BOND)=1008.752 E(ANGL)=528.136 | | E(DIHE)=2843.421 E(IMPR)=114.495 E(VDW )=1648.233 E(ELEC)=-26416.346 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=64.480 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.787 E(kin)=30.422 temperature=1.742 | | Etotal =103.836 grad(E)=0.377 E(BOND)=16.525 E(ANGL)=18.768 | | E(DIHE)=5.788 E(IMPR)=4.383 E(VDW )=60.622 E(ELEC)=125.292 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=3.557 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : -0.01083 0.01533 0.00040 ang. mom. [amu A/ps] : 22069.45829 -4968.77938 21289.73794 kin. ener. [Kcal/mol] : 0.12338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19344.651 E(kin)=879.087 temperature=50.327 | | Etotal =-20223.737 grad(E)=13.906 E(BOND)=1006.671 E(ANGL)=540.406 | | E(DIHE)=2840.186 E(IMPR)=128.906 E(VDW )=1650.950 E(ELEC)=-26463.415 | | E(HARM)=0.000 E(CDIH)=10.317 E(NCS )=0.000 E(NOE )=62.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19833.389 E(kin)=891.100 temperature=51.015 | | Etotal =-20724.489 grad(E)=11.153 E(BOND)=909.553 E(ANGL)=426.819 | | E(DIHE)=2828.660 E(IMPR)=90.640 E(VDW )=1712.541 E(ELEC)=-26767.999 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=67.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19654.119 E(kin)=932.610 temperature=53.391 | | Etotal =-20586.729 grad(E)=11.823 E(BOND)=917.262 E(ANGL)=452.945 | | E(DIHE)=2833.077 E(IMPR)=97.061 E(VDW )=1643.733 E(ELEC)=-26603.242 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=62.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.453 E(kin)=33.011 temperature=1.890 | | Etotal =120.791 grad(E)=0.515 E(BOND)=21.878 E(ANGL)=23.726 | | E(DIHE)=3.581 E(IMPR)=7.442 E(VDW )=24.627 E(ELEC)=90.629 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=2.589 | | 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 801024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19899.872 E(kin)=878.527 temperature=50.295 | | Etotal =-20778.399 grad(E)=10.962 E(BOND)=916.936 E(ANGL)=406.475 | | E(DIHE)=2843.633 E(IMPR)=86.873 E(VDW )=1786.942 E(ELEC)=-26891.125 | | E(HARM)=0.000 E(CDIH)=10.181 E(NCS )=0.000 E(NOE )=61.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19871.147 E(kin)=881.062 temperature=50.440 | | Etotal =-20752.209 grad(E)=11.171 E(BOND)=900.931 E(ANGL)=425.990 | | E(DIHE)=2834.240 E(IMPR)=91.105 E(VDW )=1756.048 E(ELEC)=-26834.296 | | E(HARM)=0.000 E(CDIH)=9.844 E(NCS )=0.000 E(NOE )=63.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.047 E(kin)=10.934 temperature=0.626 | | Etotal =20.410 grad(E)=0.214 E(BOND)=13.687 E(ANGL)=8.204 | | E(DIHE)=4.279 E(IMPR)=2.762 E(VDW )=22.311 E(ELEC)=37.725 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=2.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19762.633 E(kin)=906.836 temperature=51.916 | | Etotal =-20669.469 grad(E)=11.497 E(BOND)=909.096 E(ANGL)=439.467 | | E(DIHE)=2833.659 E(IMPR)=94.083 E(VDW )=1699.891 E(ELEC)=-26718.769 | | E(HARM)=0.000 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=63.442 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.089 E(kin)=35.622 temperature=2.039 | | Etotal =119.789 grad(E)=0.512 E(BOND)=19.992 E(ANGL)=22.288 | | E(DIHE)=3.988 E(IMPR)=6.354 E(VDW )=60.875 E(ELEC)=134.777 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=2.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19880.697 E(kin)=881.111 temperature=50.443 | | Etotal =-20761.808 grad(E)=11.011 E(BOND)=912.026 E(ANGL)=415.680 | | E(DIHE)=2847.801 E(IMPR)=87.495 E(VDW )=1688.626 E(ELEC)=-26785.056 | | E(HARM)=0.000 E(CDIH)=8.878 E(NCS )=0.000 E(NOE )=62.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19897.074 E(kin)=871.141 temperature=49.872 | | Etotal =-20768.215 grad(E)=11.084 E(BOND)=896.772 E(ANGL)=421.229 | | E(DIHE)=2845.077 E(IMPR)=88.252 E(VDW )=1751.492 E(ELEC)=-26841.004 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=59.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.107 E(kin)=9.493 temperature=0.543 | | Etotal =12.775 grad(E)=0.156 E(BOND)=12.469 E(ANGL)=6.392 | | E(DIHE)=2.594 E(IMPR)=2.031 E(VDW )=31.062 E(ELEC)=39.886 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=1.524 | | 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)=-19807.447 E(kin)=894.938 temperature=51.235 | | Etotal =-20702.384 grad(E)=11.360 E(BOND)=904.988 E(ANGL)=433.388 | | E(DIHE)=2837.465 E(IMPR)=92.139 E(VDW )=1717.091 E(ELEC)=-26759.514 | | E(HARM)=0.000 E(CDIH)=9.798 E(NCS )=0.000 E(NOE )=62.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.752 E(kin)=34.046 temperature=1.949 | | Etotal =108.570 grad(E)=0.470 E(BOND)=18.762 E(ANGL)=20.462 | | E(DIHE)=6.467 E(IMPR)=5.987 E(VDW )=58.171 E(ELEC)=126.335 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19852.073 E(kin)=857.253 temperature=49.077 | | Etotal =-20709.326 grad(E)=11.448 E(BOND)=920.646 E(ANGL)=438.158 | | E(DIHE)=2843.151 E(IMPR)=94.284 E(VDW )=1696.558 E(ELEC)=-26769.318 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=58.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19869.406 E(kin)=869.630 temperature=49.786 | | Etotal =-20739.036 grad(E)=11.185 E(BOND)=896.634 E(ANGL)=424.415 | | E(DIHE)=2845.627 E(IMPR)=90.581 E(VDW )=1687.036 E(ELEC)=-26752.530 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=59.757 | | 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)=8.373 E(kin)=7.237 temperature=0.414 | | Etotal =12.045 grad(E)=0.115 E(BOND)=13.959 E(ANGL)=9.301 | | E(DIHE)=2.339 E(IMPR)=2.650 E(VDW )=4.660 E(ELEC)=14.484 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=1.801 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19822.937 E(kin)=888.611 temperature=50.872 | | Etotal =-20711.547 grad(E)=11.316 E(BOND)=902.900 E(ANGL)=431.144 | | E(DIHE)=2839.505 E(IMPR)=91.750 E(VDW )=1709.577 E(ELEC)=-26757.768 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=61.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.192 E(kin)=31.663 temperature=1.813 | | Etotal =95.544 grad(E)=0.418 E(BOND)=18.050 E(ANGL)=18.728 | | E(DIHE)=6.725 E(IMPR)=5.394 E(VDW )=52.084 E(ELEC)=109.690 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=2.889 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.01117 0.00676 0.01581 ang. mom. [amu A/ps] : 40864.91970 -17450.32488 13246.14448 kin. ener. [Kcal/mol] : 0.14716 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20270.721 E(kin)=438.606 temperature=25.110 | | Etotal =-20709.326 grad(E)=11.448 E(BOND)=920.646 E(ANGL)=438.158 | | E(DIHE)=2843.151 E(IMPR)=94.284 E(VDW )=1696.558 E(ELEC)=-26769.318 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=58.594 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20759.094 E(kin)=459.059 temperature=26.281 | | Etotal =-21218.153 grad(E)=7.796 E(BOND)=805.021 E(ANGL)=322.017 | | E(DIHE)=2840.245 E(IMPR)=64.653 E(VDW )=1726.737 E(ELEC)=-27046.424 | | E(HARM)=0.000 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=61.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20584.408 E(kin)=496.211 temperature=28.408 | | Etotal =-21080.619 grad(E)=8.630 E(BOND)=808.739 E(ANGL)=349.281 | | E(DIHE)=2840.712 E(IMPR)=73.288 E(VDW )=1680.882 E(ELEC)=-26901.577 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=59.915 | | 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)=148.153 E(kin)=34.277 temperature=1.962 | | Etotal =120.157 grad(E)=0.724 E(BOND)=22.977 E(ANGL)=23.351 | | E(DIHE)=1.960 E(IMPR)=4.982 E(VDW )=20.328 E(ELEC)=90.059 | | E(HARM)=0.000 E(CDIH)=0.973 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 | ------------------------------------------------------------------------------- NBONDS: found 803395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20823.879 E(kin)=437.269 temperature=25.033 | | Etotal =-21261.149 grad(E)=7.568 E(BOND)=803.824 E(ANGL)=313.811 | | E(DIHE)=2831.908 E(IMPR)=67.655 E(VDW )=1841.088 E(ELEC)=-27189.014 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=60.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20796.960 E(kin)=444.019 temperature=25.420 | | Etotal =-21240.979 grad(E)=7.756 E(BOND)=792.473 E(ANGL)=330.319 | | E(DIHE)=2835.632 E(IMPR)=67.437 E(VDW )=1790.198 E(ELEC)=-27123.118 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=57.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.155 E(kin)=8.941 temperature=0.512 | | Etotal =18.528 grad(E)=0.253 E(BOND)=13.432 E(ANGL)=6.598 | | E(DIHE)=2.621 E(IMPR)=1.734 E(VDW )=32.920 E(ELEC)=49.166 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=1.603 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20690.684 E(kin)=470.115 temperature=26.914 | | Etotal =-21160.799 grad(E)=8.193 E(BOND)=800.606 E(ANGL)=339.800 | | E(DIHE)=2838.172 E(IMPR)=70.363 E(VDW )=1735.540 E(ELEC)=-27012.347 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=58.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.780 E(kin)=36.172 temperature=2.071 | | Etotal =117.555 grad(E)=0.696 E(BOND)=20.502 E(ANGL)=19.604 | | E(DIHE)=3.436 E(IMPR)=4.741 E(VDW )=61.122 E(ELEC)=132.417 | | E(HARM)=0.000 E(CDIH)=0.871 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 804223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20812.567 E(kin)=443.449 temperature=25.387 | | Etotal =-21256.017 grad(E)=7.533 E(BOND)=795.199 E(ANGL)=325.628 | | E(DIHE)=2826.938 E(IMPR)=67.593 E(VDW )=1802.386 E(ELEC)=-27143.649 | | E(HARM)=0.000 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=60.718 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20821.205 E(kin)=435.498 temperature=24.932 | | Etotal =-21256.704 grad(E)=7.658 E(BOND)=791.336 E(ANGL)=327.396 | | E(DIHE)=2829.088 E(IMPR)=68.646 E(VDW )=1825.344 E(ELEC)=-27168.215 | | E(HARM)=0.000 E(CDIH)=9.746 E(NCS )=0.000 E(NOE )=59.954 | | 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)=4.237 E(kin)=6.663 temperature=0.381 | | Etotal =8.181 grad(E)=0.157 E(BOND)=12.082 E(ANGL)=5.008 | | E(DIHE)=2.445 E(IMPR)=2.122 E(VDW )=18.754 E(ELEC)=23.731 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20734.191 E(kin)=458.576 temperature=26.253 | | Etotal =-21192.767 grad(E)=8.015 E(BOND)=797.516 E(ANGL)=335.665 | | E(DIHE)=2835.144 E(IMPR)=69.790 E(VDW )=1765.475 E(ELEC)=-27064.303 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=59.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.922 E(kin)=33.961 temperature=1.944 | | Etotal =106.203 grad(E)=0.629 E(BOND)=18.654 E(ANGL)=17.285 | | E(DIHE)=5.310 E(IMPR)=4.140 E(VDW )=66.333 E(ELEC)=131.438 | | E(HARM)=0.000 E(CDIH)=0.978 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 805463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20777.279 E(kin)=423.404 temperature=24.240 | | Etotal =-21200.683 grad(E)=8.091 E(BOND)=807.703 E(ANGL)=343.375 | | E(DIHE)=2832.438 E(IMPR)=74.953 E(VDW )=1765.981 E(ELEC)=-27093.319 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=59.599 | | 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)=-20799.223 E(kin)=432.101 temperature=24.738 | | Etotal =-21231.324 grad(E)=7.755 E(BOND)=789.456 E(ANGL)=329.658 | | E(DIHE)=2828.957 E(IMPR)=69.951 E(VDW )=1773.346 E(ELEC)=-27093.054 | | E(HARM)=0.000 E(CDIH)=9.071 E(NCS )=0.000 E(NOE )=61.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.011 E(kin)=4.862 temperature=0.278 | | Etotal =13.515 grad(E)=0.125 E(BOND)=12.016 E(ANGL)=5.182 | | E(DIHE)=1.253 E(IMPR)=2.186 E(VDW )=14.112 E(ELEC)=25.236 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=0.977 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20750.449 E(kin)=451.958 temperature=25.874 | | Etotal =-21202.406 grad(E)=7.950 E(BOND)=795.501 E(ANGL)=334.164 | | E(DIHE)=2833.597 E(IMPR)=69.830 E(VDW )=1767.443 E(ELEC)=-27071.491 | | E(HARM)=0.000 E(CDIH)=8.970 E(NCS )=0.000 E(NOE )=59.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.000 E(kin)=31.660 temperature=1.813 | | Etotal =93.721 grad(E)=0.559 E(BOND)=17.586 E(ANGL)=15.412 | | E(DIHE)=5.359 E(IMPR)=3.749 E(VDW )=57.978 E(ELEC)=115.201 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=2.223 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16840 1.87792 36.48066 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21200.683 grad(E)=8.091 E(BOND)=807.703 E(ANGL)=343.375 | | E(DIHE)=2832.438 E(IMPR)=74.953 E(VDW )=1765.981 E(ELEC)=-27093.319 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=59.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21208.652 grad(E)=7.849 E(BOND)=803.853 E(ANGL)=339.833 | | E(DIHE)=2832.415 E(IMPR)=74.238 E(VDW )=1765.849 E(ELEC)=-27093.002 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=59.596 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21269.430 grad(E)=5.834 E(BOND)=773.200 E(ANGL)=313.163 | | E(DIHE)=2832.245 E(IMPR)=69.405 E(VDW )=1764.742 E(ELEC)=-27090.155 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=59.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.244 grad(E)=4.718 E(BOND)=727.280 E(ANGL)=287.651 | | E(DIHE)=2832.127 E(IMPR)=70.290 E(VDW )=1762.517 E(ELEC)=-27082.805 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=59.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21348.855 grad(E)=7.960 E(BOND)=702.103 E(ANGL)=280.798 | | E(DIHE)=2831.804 E(IMPR)=88.578 E(VDW )=1759.784 E(ELEC)=-27079.420 | | E(HARM)=0.000 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=59.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21362.101 grad(E)=4.260 E(BOND)=709.786 E(ANGL)=282.758 | | E(DIHE)=2831.911 E(IMPR)=65.854 E(VDW )=1760.852 E(ELEC)=-27080.815 | | E(HARM)=0.000 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=59.482 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21393.572 grad(E)=2.455 E(BOND)=695.664 E(ANGL)=274.328 | | E(DIHE)=2831.469 E(IMPR)=59.378 E(VDW )=1758.775 E(ELEC)=-27080.654 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=59.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21400.981 grad(E)=2.843 E(BOND)=692.400 E(ANGL)=271.054 | | E(DIHE)=2831.199 E(IMPR)=60.075 E(VDW )=1757.335 E(ELEC)=-27080.540 | | E(HARM)=0.000 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=59.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21412.035 grad(E)=3.774 E(BOND)=688.798 E(ANGL)=268.008 | | E(DIHE)=2830.494 E(IMPR)=61.766 E(VDW )=1754.968 E(ELEC)=-27083.421 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=59.148 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21413.699 grad(E)=2.666 E(BOND)=689.107 E(ANGL)=268.364 | | E(DIHE)=2830.655 E(IMPR)=57.879 E(VDW )=1755.570 E(ELEC)=-27082.654 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=59.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21426.731 grad(E)=2.367 E(BOND)=685.310 E(ANGL)=265.667 | | E(DIHE)=2830.312 E(IMPR)=57.346 E(VDW )=1753.288 E(ELEC)=-27085.926 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=59.085 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21427.096 grad(E)=2.786 E(BOND)=685.005 E(ANGL)=265.385 | | E(DIHE)=2830.257 E(IMPR)=58.706 E(VDW )=1752.859 E(ELEC)=-27086.571 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=59.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21445.410 grad(E)=1.711 E(BOND)=682.775 E(ANGL)=262.059 | | E(DIHE)=2830.087 E(IMPR)=54.468 E(VDW )=1749.544 E(ELEC)=-27091.525 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=58.957 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21448.265 grad(E)=2.165 E(BOND)=684.024 E(ANGL)=261.643 | | E(DIHE)=2830.039 E(IMPR)=55.427 E(VDW )=1747.804 E(ELEC)=-27094.378 | | E(HARM)=0.000 E(CDIH)=8.259 E(NCS )=0.000 E(NOE )=58.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21464.326 grad(E)=1.837 E(BOND)=683.697 E(ANGL)=257.685 | | E(DIHE)=2829.211 E(IMPR)=55.006 E(VDW )=1745.070 E(ELEC)=-27102.004 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=58.741 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21465.457 grad(E)=2.354 E(BOND)=685.234 E(ANGL)=257.311 | | E(DIHE)=2828.960 E(IMPR)=56.385 E(VDW )=1744.250 E(ELEC)=-27104.613 | | E(HARM)=0.000 E(CDIH)=8.323 E(NCS )=0.000 E(NOE )=58.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21484.569 grad(E)=2.477 E(BOND)=687.636 E(ANGL)=254.642 | | E(DIHE)=2828.924 E(IMPR)=56.075 E(VDW )=1741.282 E(ELEC)=-27119.815 | | E(HARM)=0.000 E(CDIH)=8.242 E(NCS )=0.000 E(NOE )=58.446 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21484.810 grad(E)=2.771 E(BOND)=688.472 E(ANGL)=254.736 | | E(DIHE)=2828.931 E(IMPR)=57.110 E(VDW )=1740.990 E(ELEC)=-27121.714 | | E(HARM)=0.000 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=58.422 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21497.805 grad(E)=3.510 E(BOND)=692.471 E(ANGL)=256.224 | | E(DIHE)=2828.609 E(IMPR)=60.787 E(VDW )=1738.869 E(ELEC)=-27141.378 | | E(HARM)=0.000 E(CDIH)=8.309 E(NCS )=0.000 E(NOE )=58.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-21499.374 grad(E)=2.556 E(BOND)=690.472 E(ANGL)=255.171 | | E(DIHE)=2828.667 E(IMPR)=57.014 E(VDW )=1739.244 E(ELEC)=-27136.540 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=58.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.808 grad(E)=1.938 E(BOND)=691.814 E(ANGL)=254.806 | | E(DIHE)=2828.153 E(IMPR)=55.503 E(VDW )=1738.402 E(ELEC)=-27148.150 | | E(HARM)=0.000 E(CDIH)=8.323 E(NCS )=0.000 E(NOE )=58.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21512.905 grad(E)=2.104 E(BOND)=692.284 E(ANGL)=254.924 | | E(DIHE)=2828.112 E(IMPR)=55.957 E(VDW )=1738.362 E(ELEC)=-27149.220 | | E(HARM)=0.000 E(CDIH)=8.332 E(NCS )=0.000 E(NOE )=58.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.906 grad(E)=2.384 E(BOND)=692.809 E(ANGL)=254.095 | | E(DIHE)=2827.758 E(IMPR)=55.640 E(VDW )=1738.083 E(ELEC)=-27155.092 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=58.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21520.322 grad(E)=1.885 E(BOND)=692.318 E(ANGL)=254.025 | | E(DIHE)=2827.818 E(IMPR)=54.618 E(VDW )=1738.101 E(ELEC)=-27153.970 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=58.398 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21526.645 grad(E)=1.576 E(BOND)=691.693 E(ANGL)=252.995 | | E(DIHE)=2827.564 E(IMPR)=53.271 E(VDW )=1738.139 E(ELEC)=-27157.086 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=58.443 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21526.670 grad(E)=1.677 E(BOND)=691.737 E(ANGL)=252.977 | | E(DIHE)=2827.549 E(IMPR)=53.431 E(VDW )=1738.149 E(ELEC)=-27157.295 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=58.446 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21534.156 grad(E)=1.306 E(BOND)=690.140 E(ANGL)=251.598 | | E(DIHE)=2827.448 E(IMPR)=52.286 E(VDW )=1738.372 E(ELEC)=-27160.714 | | E(HARM)=0.000 E(CDIH)=8.233 E(NCS )=0.000 E(NOE )=58.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-21536.492 grad(E)=1.986 E(BOND)=690.039 E(ANGL)=251.248 | | E(DIHE)=2827.392 E(IMPR)=53.327 E(VDW )=1738.745 E(ELEC)=-27163.954 | | E(HARM)=0.000 E(CDIH)=8.184 E(NCS )=0.000 E(NOE )=58.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-21540.786 grad(E)=3.522 E(BOND)=688.686 E(ANGL)=251.650 | | E(DIHE)=2827.076 E(IMPR)=57.676 E(VDW )=1739.835 E(ELEC)=-27172.483 | | E(HARM)=0.000 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=58.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-21542.777 grad(E)=2.139 E(BOND)=688.657 E(ANGL)=251.160 | | E(DIHE)=2827.178 E(IMPR)=53.546 E(VDW )=1739.362 E(ELEC)=-27169.417 | | E(HARM)=0.000 E(CDIH)=8.130 E(NCS )=0.000 E(NOE )=58.607 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21550.732 grad(E)=1.182 E(BOND)=687.294 E(ANGL)=251.225 | | E(DIHE)=2826.908 E(IMPR)=52.124 E(VDW )=1740.013 E(ELEC)=-27175.125 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=58.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21551.337 grad(E)=1.411 E(BOND)=687.522 E(ANGL)=251.633 | | E(DIHE)=2826.825 E(IMPR)=52.659 E(VDW )=1740.324 E(ELEC)=-27177.186 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=58.758 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.598 grad(E)=1.025 E(BOND)=685.915 E(ANGL)=250.451 | | E(DIHE)=2826.977 E(IMPR)=52.017 E(VDW )=1740.601 E(ELEC)=-27179.489 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=58.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-21557.696 grad(E)=1.435 E(BOND)=685.642 E(ANGL)=250.171 | | E(DIHE)=2827.107 E(IMPR)=52.643 E(VDW )=1740.868 E(ELEC)=-27181.119 | | E(HARM)=0.000 E(CDIH)=8.131 E(NCS )=0.000 E(NOE )=58.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-21561.712 grad(E)=2.598 E(BOND)=683.675 E(ANGL)=248.707 | | E(DIHE)=2827.283 E(IMPR)=55.244 E(VDW )=1741.839 E(ELEC)=-27185.566 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=58.979 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21562.342 grad(E)=1.859 E(BOND)=683.931 E(ANGL)=248.903 | | E(DIHE)=2827.227 E(IMPR)=53.365 E(VDW )=1741.542 E(ELEC)=-27184.375 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=58.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21568.499 grad(E)=1.210 E(BOND)=683.534 E(ANGL)=248.152 | | E(DIHE)=2827.228 E(IMPR)=52.382 E(VDW )=1742.410 E(ELEC)=-27189.394 | | E(HARM)=0.000 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=59.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21569.227 grad(E)=1.549 E(BOND)=683.907 E(ANGL)=248.209 | | E(DIHE)=2827.241 E(IMPR)=53.038 E(VDW )=1742.902 E(ELEC)=-27191.797 | | E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=59.115 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.860 grad(E)=1.397 E(BOND)=685.665 E(ANGL)=248.357 | | E(DIHE)=2827.189 E(IMPR)=52.663 E(VDW )=1743.984 E(ELEC)=-27200.205 | | E(HARM)=0.000 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=59.291 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21575.045 grad(E)=1.666 E(BOND)=686.269 E(ANGL)=248.553 | | E(DIHE)=2827.188 E(IMPR)=53.177 E(VDW )=1744.251 E(ELEC)=-27202.024 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=59.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.191 grad(E)=2.147 E(BOND)=689.278 E(ANGL)=248.458 | | E(DIHE)=2827.197 E(IMPR)=53.859 E(VDW )=1746.002 E(ELEC)=-27211.812 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=59.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-21579.564 grad(E)=1.623 E(BOND)=688.363 E(ANGL)=248.307 | | E(DIHE)=2827.190 E(IMPR)=52.876 E(VDW )=1745.578 E(ELEC)=-27209.634 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=59.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21584.499 grad(E)=1.159 E(BOND)=689.847 E(ANGL)=247.507 | | E(DIHE)=2827.121 E(IMPR)=51.946 E(VDW )=1747.165 E(ELEC)=-27215.972 | | E(HARM)=0.000 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=59.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21584.645 grad(E)=1.352 E(BOND)=690.368 E(ANGL)=247.462 | | E(DIHE)=2827.114 E(IMPR)=52.235 E(VDW )=1747.516 E(ELEC)=-27217.259 | | E(HARM)=0.000 E(CDIH)=8.235 E(NCS )=0.000 E(NOE )=59.685 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21589.121 grad(E)=1.113 E(BOND)=690.145 E(ANGL)=246.083 | | E(DIHE)=2826.992 E(IMPR)=51.727 E(VDW )=1748.833 E(ELEC)=-27220.865 | | E(HARM)=0.000 E(CDIH)=8.235 E(NCS )=0.000 E(NOE )=59.729 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21589.434 grad(E)=1.422 E(BOND)=690.422 E(ANGL)=245.810 | | E(DIHE)=2826.958 E(IMPR)=52.159 E(VDW )=1749.322 E(ELEC)=-27222.097 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=59.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21592.436 grad(E)=1.766 E(BOND)=691.421 E(ANGL)=245.107 | | E(DIHE)=2826.912 E(IMPR)=52.503 E(VDW )=1751.276 E(ELEC)=-27227.730 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=59.782 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21592.922 grad(E)=1.228 E(BOND)=690.904 E(ANGL)=245.153 | | E(DIHE)=2826.917 E(IMPR)=51.548 E(VDW )=1750.715 E(ELEC)=-27226.205 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=59.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.405 grad(E)=0.944 E(BOND)=691.251 E(ANGL)=245.192 | | E(DIHE)=2826.819 E(IMPR)=51.031 E(VDW )=1751.855 E(ELEC)=-27230.587 | | E(HARM)=0.000 E(CDIH)=8.259 E(NCS )=0.000 E(NOE )=59.775 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21596.874 grad(E)=1.284 E(BOND)=691.823 E(ANGL)=245.487 | | E(DIHE)=2826.777 E(IMPR)=51.386 E(VDW )=1752.493 E(ELEC)=-27232.885 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=59.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21599.566 grad(E)=1.844 E(BOND)=691.607 E(ANGL)=245.882 | | E(DIHE)=2826.640 E(IMPR)=52.655 E(VDW )=1754.282 E(ELEC)=-27238.496 | | E(HARM)=0.000 E(CDIH)=8.123 E(NCS )=0.000 E(NOE )=59.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21599.870 grad(E)=1.363 E(BOND)=691.520 E(ANGL)=245.679 | | E(DIHE)=2826.669 E(IMPR)=51.673 E(VDW )=1753.829 E(ELEC)=-27237.143 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=59.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.834 grad(E)=0.918 E(BOND)=690.071 E(ANGL)=245.495 | | E(DIHE)=2826.685 E(IMPR)=51.161 E(VDW )=1755.227 E(ELEC)=-27240.165 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=59.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21604.296 grad(E)=1.184 E(BOND)=689.811 E(ANGL)=245.675 | | E(DIHE)=2826.706 E(IMPR)=51.559 E(VDW )=1755.942 E(ELEC)=-27241.599 | | E(HARM)=0.000 E(CDIH)=7.979 E(NCS )=0.000 E(NOE )=59.632 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21607.087 grad(E)=1.513 E(BOND)=687.681 E(ANGL)=244.870 | | E(DIHE)=2826.633 E(IMPR)=52.007 E(VDW )=1757.746 E(ELEC)=-27243.566 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=59.510 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21607.169 grad(E)=1.283 E(BOND)=687.888 E(ANGL)=244.925 | | E(DIHE)=2826.640 E(IMPR)=51.637 E(VDW )=1757.474 E(ELEC)=-27243.283 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=59.526 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.246 grad(E)=1.380 E(BOND)=686.701 E(ANGL)=244.506 | | E(DIHE)=2826.497 E(IMPR)=52.005 E(VDW )=1759.108 E(ELEC)=-27245.624 | | E(HARM)=0.000 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=59.429 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21609.419 grad(E)=1.044 E(BOND)=686.840 E(ANGL)=244.522 | | E(DIHE)=2826.525 E(IMPR)=51.515 E(VDW )=1758.742 E(ELEC)=-27245.117 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=59.449 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.642 grad(E)=0.696 E(BOND)=686.757 E(ANGL)=244.518 | | E(DIHE)=2826.504 E(IMPR)=51.036 E(VDW )=1759.603 E(ELEC)=-27247.601 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=59.412 | | 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= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-21612.358 grad(E)=0.920 E(BOND)=687.089 E(ANGL)=244.780 | | E(DIHE)=2826.501 E(IMPR)=51.273 E(VDW )=1760.478 E(ELEC)=-27250.017 | | E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=59.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21615.455 grad(E)=0.712 E(BOND)=688.194 E(ANGL)=244.846 | | E(DIHE)=2826.630 E(IMPR)=50.840 E(VDW )=1761.890 E(ELEC)=-27255.272 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=59.343 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.911 grad(E)=0.982 E(BOND)=689.270 E(ANGL)=245.220 | | E(DIHE)=2826.715 E(IMPR)=50.990 E(VDW )=1762.720 E(ELEC)=-27258.198 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=59.326 | | 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= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-21618.227 grad(E)=1.691 E(BOND)=690.261 E(ANGL)=244.221 | | E(DIHE)=2826.548 E(IMPR)=52.109 E(VDW )=1765.133 E(ELEC)=-27263.861 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=59.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21618.546 grad(E)=1.229 E(BOND)=689.789 E(ANGL)=244.331 | | E(DIHE)=2826.586 E(IMPR)=51.308 E(VDW )=1764.487 E(ELEC)=-27262.403 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=59.276 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.564 grad(E)=1.173 E(BOND)=690.613 E(ANGL)=243.559 | | E(DIHE)=2826.485 E(IMPR)=51.099 E(VDW )=1766.372 E(ELEC)=-27266.062 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=59.248 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21620.681 grad(E)=0.921 E(BOND)=690.351 E(ANGL)=243.633 | | E(DIHE)=2826.502 E(IMPR)=50.835 E(VDW )=1766.003 E(ELEC)=-27265.369 | | E(HARM)=0.000 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=59.252 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.389 grad(E)=0.729 E(BOND)=690.657 E(ANGL)=243.363 | | E(DIHE)=2826.479 E(IMPR)=50.581 E(VDW )=1766.990 E(ELEC)=-27267.766 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=59.260 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.792 grad(E)=1.075 E(BOND)=691.110 E(ANGL)=243.301 | | E(DIHE)=2826.466 E(IMPR)=50.904 E(VDW )=1767.779 E(ELEC)=-27269.623 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=59.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21624.765 grad(E)=1.017 E(BOND)=692.016 E(ANGL)=243.533 | | E(DIHE)=2826.378 E(IMPR)=50.832 E(VDW )=1769.695 E(ELEC)=-27274.476 | | E(HARM)=0.000 E(CDIH)=7.946 E(NCS )=0.000 E(NOE )=59.311 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21624.773 grad(E)=0.952 E(BOND)=691.934 E(ANGL)=243.500 | | E(DIHE)=2826.382 E(IMPR)=50.757 E(VDW )=1769.574 E(ELEC)=-27274.178 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=59.308 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.768 grad(E)=0.771 E(BOND)=691.982 E(ANGL)=243.659 | | E(DIHE)=2826.301 E(IMPR)=50.552 E(VDW )=1771.081 E(ELEC)=-27277.680 | | E(HARM)=0.000 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=59.337 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21626.958 grad(E)=1.016 E(BOND)=692.155 E(ANGL)=243.824 | | E(DIHE)=2826.272 E(IMPR)=50.829 E(VDW )=1771.730 E(ELEC)=-27279.146 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=59.351 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21628.560 grad(E)=1.221 E(BOND)=691.699 E(ANGL)=243.794 | | E(DIHE)=2826.215 E(IMPR)=50.993 E(VDW )=1773.953 E(ELEC)=-27282.700 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=59.391 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21628.683 grad(E)=0.939 E(BOND)=691.712 E(ANGL)=243.741 | | E(DIHE)=2826.224 E(IMPR)=50.659 E(VDW )=1773.475 E(ELEC)=-27281.953 | | E(HARM)=0.000 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=59.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.557 grad(E)=0.653 E(BOND)=690.781 E(ANGL)=243.296 | | E(DIHE)=2826.170 E(IMPR)=50.435 E(VDW )=1775.018 E(ELEC)=-27283.679 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=59.400 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21630.716 grad(E)=0.828 E(BOND)=690.558 E(ANGL)=243.216 | | E(DIHE)=2826.154 E(IMPR)=50.659 E(VDW )=1775.632 E(ELEC)=-27284.346 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=59.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21632.730 grad(E)=0.607 E(BOND)=689.587 E(ANGL)=242.867 | | E(DIHE)=2826.091 E(IMPR)=50.510 E(VDW )=1777.457 E(ELEC)=-27286.587 | | E(HARM)=0.000 E(CDIH)=7.922 E(NCS )=0.000 E(NOE )=59.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21632.891 grad(E)=0.773 E(BOND)=689.416 E(ANGL)=242.849 | | E(DIHE)=2826.073 E(IMPR)=50.706 E(VDW )=1778.155 E(ELEC)=-27287.419 | | E(HARM)=0.000 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=59.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-21634.680 grad(E)=0.967 E(BOND)=689.626 E(ANGL)=243.249 | | E(DIHE)=2825.843 E(IMPR)=50.914 E(VDW )=1780.564 E(ELEC)=-27292.342 | | E(HARM)=0.000 E(CDIH)=8.053 E(NCS )=0.000 E(NOE )=59.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21634.686 grad(E)=0.912 E(BOND)=689.587 E(ANGL)=243.207 | | E(DIHE)=2825.855 E(IMPR)=50.850 E(VDW )=1780.429 E(ELEC)=-27292.071 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=59.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.344 grad(E)=1.431 E(BOND)=690.607 E(ANGL)=243.850 | | E(DIHE)=2825.646 E(IMPR)=51.407 E(VDW )=1782.867 E(ELEC)=-27297.270 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=59.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21635.785 grad(E)=0.806 E(BOND)=690.102 E(ANGL)=243.529 | | E(DIHE)=2825.724 E(IMPR)=50.697 E(VDW )=1781.911 E(ELEC)=-27295.257 | | E(HARM)=0.000 E(CDIH)=8.116 E(NCS )=0.000 E(NOE )=59.393 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.063 grad(E)=0.568 E(BOND)=690.246 E(ANGL)=243.450 | | E(DIHE)=2825.680 E(IMPR)=50.355 E(VDW )=1783.100 E(ELEC)=-27297.349 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=59.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21637.436 grad(E)=0.801 E(BOND)=690.582 E(ANGL)=243.521 | | E(DIHE)=2825.646 E(IMPR)=50.441 E(VDW )=1784.197 E(ELEC)=-27299.240 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=59.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21638.845 grad(E)=1.094 E(BOND)=690.659 E(ANGL)=243.073 | | E(DIHE)=2825.613 E(IMPR)=50.621 E(VDW )=1786.645 E(ELEC)=-27302.792 | | E(HARM)=0.000 E(CDIH)=8.019 E(NCS )=0.000 E(NOE )=59.316 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21638.871 grad(E)=0.959 E(BOND)=690.613 E(ANGL)=243.099 | | E(DIHE)=2825.616 E(IMPR)=50.478 E(VDW )=1786.350 E(ELEC)=-27302.372 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=59.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.418 grad(E)=0.735 E(BOND)=691.049 E(ANGL)=242.842 | | E(DIHE)=2825.579 E(IMPR)=50.358 E(VDW )=1788.683 E(ELEC)=-27306.270 | | E(HARM)=0.000 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=59.272 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.428 grad(E)=0.793 E(BOND)=691.111 E(ANGL)=242.839 | | E(DIHE)=2825.577 E(IMPR)=50.421 E(VDW )=1788.883 E(ELEC)=-27306.599 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=59.269 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.935 grad(E)=0.539 E(BOND)=691.771 E(ANGL)=242.960 | | E(DIHE)=2825.578 E(IMPR)=50.141 E(VDW )=1790.648 E(ELEC)=-27310.395 | | E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=59.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21642.231 grad(E)=0.728 E(BOND)=692.428 E(ANGL)=243.191 | | E(DIHE)=2825.585 E(IMPR)=50.281 E(VDW )=1791.870 E(ELEC)=-27312.971 | | E(HARM)=0.000 E(CDIH)=8.223 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21643.650 grad(E)=0.897 E(BOND)=693.702 E(ANGL)=243.342 | | E(DIHE)=2825.563 E(IMPR)=50.475 E(VDW )=1794.541 E(ELEC)=-27318.465 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=59.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21643.656 grad(E)=0.844 E(BOND)=693.605 E(ANGL)=243.320 | | E(DIHE)=2825.564 E(IMPR)=50.416 E(VDW )=1794.384 E(ELEC)=-27318.146 | | E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=59.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.627 grad(E)=0.993 E(BOND)=694.450 E(ANGL)=243.294 | | E(DIHE)=2825.521 E(IMPR)=50.681 E(VDW )=1796.985 E(ELEC)=-27322.601 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=58.935 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21644.737 grad(E)=0.727 E(BOND)=694.183 E(ANGL)=243.263 | | E(DIHE)=2825.530 E(IMPR)=50.387 E(VDW )=1796.351 E(ELEC)=-27321.528 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=58.960 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.892 grad(E)=0.563 E(BOND)=693.814 E(ANGL)=243.074 | | E(DIHE)=2825.485 E(IMPR)=50.154 E(VDW )=1797.888 E(ELEC)=-27323.382 | | E(HARM)=0.000 E(CDIH)=8.157 E(NCS )=0.000 E(NOE )=58.919 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21646.167 grad(E)=0.824 E(BOND)=693.696 E(ANGL)=243.041 | | E(DIHE)=2825.453 E(IMPR)=50.284 E(VDW )=1799.105 E(ELEC)=-27324.827 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=58.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.186 grad(E)=1.023 E(BOND)=693.089 E(ANGL)=243.264 | | E(DIHE)=2825.387 E(IMPR)=50.202 E(VDW )=1802.030 E(ELEC)=-27328.237 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=58.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21647.278 grad(E)=0.773 E(BOND)=693.172 E(ANGL)=243.180 | | E(DIHE)=2825.400 E(IMPR)=49.999 E(VDW )=1801.371 E(ELEC)=-27327.478 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=58.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21648.567 grad(E)=0.579 E(BOND)=692.921 E(ANGL)=243.570 | | E(DIHE)=2825.283 E(IMPR)=49.795 E(VDW )=1803.503 E(ELEC)=-27330.634 | | E(HARM)=0.000 E(CDIH)=8.208 E(NCS )=0.000 E(NOE )=58.787 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21648.727 grad(E)=0.772 E(BOND)=692.927 E(ANGL)=243.866 | | E(DIHE)=2825.228 E(IMPR)=49.915 E(VDW )=1804.577 E(ELEC)=-27332.200 | | E(HARM)=0.000 E(CDIH)=8.198 E(NCS )=0.000 E(NOE )=58.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21649.360 grad(E)=1.230 E(BOND)=693.029 E(ANGL)=244.181 | | E(DIHE)=2825.142 E(IMPR)=50.704 E(VDW )=1807.794 E(ELEC)=-27337.064 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=58.691 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21649.654 grad(E)=0.735 E(BOND)=692.916 E(ANGL)=244.013 | | E(DIHE)=2825.171 E(IMPR)=50.045 E(VDW )=1806.627 E(ELEC)=-27335.315 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=58.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.797 grad(E)=0.489 E(BOND)=692.923 E(ANGL)=243.708 | | E(DIHE)=2825.245 E(IMPR)=49.994 E(VDW )=1808.510 E(ELEC)=-27338.055 | | E(HARM)=0.000 E(CDIH)=8.198 E(NCS )=0.000 E(NOE )=58.679 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21651.003 grad(E)=0.642 E(BOND)=693.099 E(ANGL)=243.613 | | E(DIHE)=2825.296 E(IMPR)=50.188 E(VDW )=1809.731 E(ELEC)=-27339.807 | | E(HARM)=0.000 E(CDIH)=8.221 E(NCS )=0.000 E(NOE )=58.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21652.243 grad(E)=0.565 E(BOND)=692.639 E(ANGL)=242.856 | | E(DIHE)=2825.299 E(IMPR)=50.247 E(VDW )=1812.186 E(ELEC)=-27342.377 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=58.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21652.291 grad(E)=0.682 E(BOND)=692.592 E(ANGL)=242.723 | | E(DIHE)=2825.301 E(IMPR)=50.385 E(VDW )=1812.779 E(ELEC)=-27342.991 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=58.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21653.312 grad(E)=1.028 E(BOND)=692.677 E(ANGL)=242.394 | | E(DIHE)=2825.233 E(IMPR)=50.585 E(VDW )=1815.809 E(ELEC)=-27346.833 | | E(HARM)=0.000 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=58.588 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-21653.357 grad(E)=0.843 E(BOND)=692.616 E(ANGL)=242.420 | | E(DIHE)=2825.243 E(IMPR)=50.416 E(VDW )=1815.284 E(ELEC)=-27346.175 | | E(HARM)=0.000 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=58.594 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21654.327 grad(E)=0.729 E(BOND)=693.289 E(ANGL)=242.592 | | E(DIHE)=2825.281 E(IMPR)=50.198 E(VDW )=1817.768 E(ELEC)=-27350.168 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=58.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21654.335 grad(E)=0.666 E(BOND)=693.217 E(ANGL)=242.566 | | E(DIHE)=2825.278 E(IMPR)=50.157 E(VDW )=1817.560 E(ELEC)=-27349.837 | | E(HARM)=0.000 E(CDIH)=8.179 E(NCS )=0.000 E(NOE )=58.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.294 grad(E)=0.469 E(BOND)=693.638 E(ANGL)=242.688 | | E(DIHE)=2825.374 E(IMPR)=49.943 E(VDW )=1818.849 E(ELEC)=-27352.453 | | E(HARM)=0.000 E(CDIH)=8.181 E(NCS )=0.000 E(NOE )=58.485 | | 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= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.730 grad(E)=0.646 E(BOND)=694.431 E(ANGL)=243.020 | | E(DIHE)=2825.502 E(IMPR)=49.970 E(VDW )=1820.505 E(ELEC)=-27355.764 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=58.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-21656.517 grad(E)=1.078 E(BOND)=694.667 E(ANGL)=242.721 | | E(DIHE)=2825.366 E(IMPR)=50.760 E(VDW )=1823.270 E(ELEC)=-27359.819 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=58.245 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21656.665 grad(E)=0.750 E(BOND)=694.529 E(ANGL)=242.757 | | E(DIHE)=2825.403 E(IMPR)=50.300 E(VDW )=1822.477 E(ELEC)=-27358.669 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=58.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21657.648 grad(E)=0.601 E(BOND)=694.510 E(ANGL)=242.408 | | E(DIHE)=2825.288 E(IMPR)=50.369 E(VDW )=1824.438 E(ELEC)=-27361.103 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=58.163 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21657.651 grad(E)=0.632 E(BOND)=694.521 E(ANGL)=242.397 | | E(DIHE)=2825.282 E(IMPR)=50.401 E(VDW )=1824.546 E(ELEC)=-27361.236 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=58.156 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21658.589 grad(E)=0.504 E(BOND)=694.565 E(ANGL)=242.253 | | E(DIHE)=2825.271 E(IMPR)=50.392 E(VDW )=1825.905 E(ELEC)=-27363.282 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=58.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21658.701 grad(E)=0.682 E(BOND)=694.672 E(ANGL)=242.235 | | E(DIHE)=2825.269 E(IMPR)=50.576 E(VDW )=1826.570 E(ELEC)=-27364.268 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=58.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21659.647 grad(E)=0.738 E(BOND)=695.234 E(ANGL)=242.380 | | E(DIHE)=2825.303 E(IMPR)=50.723 E(VDW )=1828.683 E(ELEC)=-27368.125 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=57.905 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21659.657 grad(E)=0.669 E(BOND)=695.163 E(ANGL)=242.354 | | E(DIHE)=2825.300 E(IMPR)=50.654 E(VDW )=1828.492 E(ELEC)=-27367.781 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=57.916 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.692 grad(E)=0.565 E(BOND)=695.394 E(ANGL)=242.510 | | E(DIHE)=2825.394 E(IMPR)=50.524 E(VDW )=1830.365 E(ELEC)=-27371.047 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=57.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21660.707 grad(E)=0.636 E(BOND)=695.456 E(ANGL)=242.552 | | E(DIHE)=2825.407 E(IMPR)=50.576 E(VDW )=1830.624 E(ELEC)=-27371.492 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=57.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21661.662 grad(E)=0.746 E(BOND)=694.983 E(ANGL)=242.611 | | E(DIHE)=2825.569 E(IMPR)=50.408 E(VDW )=1832.383 E(ELEC)=-27373.760 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=57.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21661.662 grad(E)=0.752 E(BOND)=694.981 E(ANGL)=242.613 | | E(DIHE)=2825.570 E(IMPR)=50.411 E(VDW )=1832.397 E(ELEC)=-27373.778 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=57.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.391 grad(E)=0.774 E(BOND)=694.336 E(ANGL)=242.485 | | E(DIHE)=2825.760 E(IMPR)=50.346 E(VDW )=1834.089 E(ELEC)=-27375.490 | | E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=57.768 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21662.434 grad(E)=0.610 E(BOND)=694.428 E(ANGL)=242.489 | | E(DIHE)=2825.723 E(IMPR)=50.234 E(VDW )=1833.762 E(ELEC)=-27375.164 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=57.765 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.207 grad(E)=0.429 E(BOND)=694.061 E(ANGL)=242.147 | | E(DIHE)=2825.824 E(IMPR)=50.107 E(VDW )=1834.667 E(ELEC)=-27376.097 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=57.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.508 grad(E)=0.590 E(BOND)=693.847 E(ANGL)=241.887 | | E(DIHE)=2825.941 E(IMPR)=50.170 E(VDW )=1835.697 E(ELEC)=-27377.138 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=57.883 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21664.052 grad(E)=1.065 E(BOND)=694.229 E(ANGL)=241.643 | | E(DIHE)=2826.051 E(IMPR)=50.482 E(VDW )=1837.571 E(ELEC)=-27380.296 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=58.013 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21664.204 grad(E)=0.701 E(BOND)=694.051 E(ANGL)=241.681 | | E(DIHE)=2826.014 E(IMPR)=50.166 E(VDW )=1836.970 E(ELEC)=-27379.294 | | E(HARM)=0.000 E(CDIH)=8.236 E(NCS )=0.000 E(NOE )=57.971 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.083 grad(E)=0.444 E(BOND)=694.749 E(ANGL)=241.730 | | E(DIHE)=2826.037 E(IMPR)=49.874 E(VDW )=1838.312 E(ELEC)=-27382.140 | | E(HARM)=0.000 E(CDIH)=8.311 E(NCS )=0.000 E(NOE )=58.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21665.148 grad(E)=0.542 E(BOND)=695.072 E(ANGL)=241.796 | | E(DIHE)=2826.047 E(IMPR)=49.879 E(VDW )=1838.794 E(ELEC)=-27383.150 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=58.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.961 grad(E)=0.442 E(BOND)=695.291 E(ANGL)=241.695 | | E(DIHE)=2826.079 E(IMPR)=49.678 E(VDW )=1839.866 E(ELEC)=-27384.955 | | E(HARM)=0.000 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=58.102 | | 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= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.142 grad(E)=0.652 E(BOND)=695.599 E(ANGL)=241.708 | | E(DIHE)=2826.107 E(IMPR)=49.687 E(VDW )=1840.674 E(ELEC)=-27386.294 | | E(HARM)=0.000 E(CDIH)=8.252 E(NCS )=0.000 E(NOE )=58.126 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21666.524 grad(E)=1.111 E(BOND)=695.809 E(ANGL)=241.302 | | E(DIHE)=2826.137 E(IMPR)=49.906 E(VDW )=1842.477 E(ELEC)=-27388.587 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=58.190 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21666.758 grad(E)=0.638 E(BOND)=695.672 E(ANGL)=241.418 | | E(DIHE)=2826.124 E(IMPR)=49.550 E(VDW )=1841.785 E(ELEC)=-27387.716 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=58.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.551 grad(E)=0.435 E(BOND)=695.699 E(ANGL)=241.008 | | E(DIHE)=2826.109 E(IMPR)=49.472 E(VDW )=1842.846 E(ELEC)=-27389.174 | | E(HARM)=0.000 E(CDIH)=8.278 E(NCS )=0.000 E(NOE )=58.211 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21667.691 grad(E)=0.575 E(BOND)=695.821 E(ANGL)=240.822 | | E(DIHE)=2826.103 E(IMPR)=49.584 E(VDW )=1843.526 E(ELEC)=-27390.092 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=58.240 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21668.471 grad(E)=0.594 E(BOND)=696.125 E(ANGL)=240.673 | | E(DIHE)=2826.120 E(IMPR)=49.747 E(VDW )=1844.947 E(ELEC)=-27392.669 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=58.293 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21668.471 grad(E)=0.601 E(BOND)=696.131 E(ANGL)=240.672 | | E(DIHE)=2826.120 E(IMPR)=49.755 E(VDW )=1844.965 E(ELEC)=-27392.701 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=58.294 | | 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 806222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.228 grad(E)=0.597 E(BOND)=696.474 E(ANGL)=240.965 | | E(DIHE)=2826.100 E(IMPR)=49.826 E(VDW )=1846.376 E(ELEC)=-27395.486 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=58.324 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.229 grad(E)=0.579 E(BOND)=696.458 E(ANGL)=240.953 | | E(DIHE)=2826.101 E(IMPR)=49.811 E(VDW )=1846.333 E(ELEC)=-27395.402 | | E(HARM)=0.000 E(CDIH)=8.195 E(NCS )=0.000 E(NOE )=58.323 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.014 grad(E)=0.508 E(BOND)=696.434 E(ANGL)=241.252 | | E(DIHE)=2825.943 E(IMPR)=49.756 E(VDW )=1847.515 E(ELEC)=-27397.391 | | E(HARM)=0.000 E(CDIH)=8.157 E(NCS )=0.000 E(NOE )=58.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21670.026 grad(E)=0.574 E(BOND)=696.456 E(ANGL)=241.310 | | E(DIHE)=2825.921 E(IMPR)=49.803 E(VDW )=1847.686 E(ELEC)=-27397.676 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=58.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21670.658 grad(E)=0.763 E(BOND)=695.813 E(ANGL)=241.160 | | E(DIHE)=2825.881 E(IMPR)=49.828 E(VDW )=1848.901 E(ELEC)=-27398.744 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=58.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21670.686 grad(E)=0.625 E(BOND)=695.896 E(ANGL)=241.167 | | E(DIHE)=2825.887 E(IMPR)=49.740 E(VDW )=1848.692 E(ELEC)=-27398.563 | | E(HARM)=0.000 E(CDIH)=8.206 E(NCS )=0.000 E(NOE )=58.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21671.382 grad(E)=0.491 E(BOND)=695.364 E(ANGL)=240.921 | | E(DIHE)=2826.044 E(IMPR)=49.417 E(VDW )=1849.683 E(ELEC)=-27399.314 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=58.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21671.385 grad(E)=0.517 E(BOND)=695.341 E(ANGL)=240.913 | | E(DIHE)=2826.053 E(IMPR)=49.420 E(VDW )=1849.742 E(ELEC)=-27399.358 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=58.224 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.022 grad(E)=0.446 E(BOND)=695.138 E(ANGL)=240.929 | | E(DIHE)=2826.176 E(IMPR)=49.322 E(VDW )=1850.432 E(ELEC)=-27400.397 | | E(HARM)=0.000 E(CDIH)=8.227 E(NCS )=0.000 E(NOE )=58.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21672.095 grad(E)=0.608 E(BOND)=695.104 E(ANGL)=240.976 | | E(DIHE)=2826.236 E(IMPR)=49.389 E(VDW )=1850.761 E(ELEC)=-27400.884 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=58.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.458 grad(E)=0.807 E(BOND)=695.248 E(ANGL)=241.333 | | E(DIHE)=2826.291 E(IMPR)=49.571 E(VDW )=1851.717 E(ELEC)=-27402.773 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=58.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21672.572 grad(E)=0.504 E(BOND)=695.164 E(ANGL)=241.192 | | E(DIHE)=2826.272 E(IMPR)=49.346 E(VDW )=1851.400 E(ELEC)=-27402.154 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=58.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-21673.080 grad(E)=0.357 E(BOND)=695.201 E(ANGL)=241.267 | | E(DIHE)=2826.255 E(IMPR)=49.302 E(VDW )=1851.787 E(ELEC)=-27403.053 | | E(HARM)=0.000 E(CDIH)=8.178 E(NCS )=0.000 E(NOE )=57.983 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.319 grad(E)=0.487 E(BOND)=695.381 E(ANGL)=241.449 | | E(DIHE)=2826.237 E(IMPR)=49.431 E(VDW )=1852.300 E(ELEC)=-27404.221 | | E(HARM)=0.000 E(CDIH)=8.195 E(NCS )=0.000 E(NOE )=57.909 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21674.061 grad(E)=0.509 E(BOND)=695.357 E(ANGL)=241.144 | | E(DIHE)=2826.323 E(IMPR)=49.504 E(VDW )=1852.964 E(ELEC)=-27405.332 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=57.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21674.064 grad(E)=0.543 E(BOND)=695.368 E(ANGL)=241.131 | | E(DIHE)=2826.330 E(IMPR)=49.534 E(VDW )=1853.011 E(ELEC)=-27405.408 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=57.759 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21674.540 grad(E)=0.800 E(BOND)=695.520 E(ANGL)=240.953 | | E(DIHE)=2826.350 E(IMPR)=49.809 E(VDW )=1853.593 E(ELEC)=-27406.511 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=57.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-21674.612 grad(E)=0.570 E(BOND)=695.442 E(ANGL)=240.976 | | E(DIHE)=2826.344 E(IMPR)=49.609 E(VDW )=1853.436 E(ELEC)=-27406.221 | | E(HARM)=0.000 E(CDIH)=8.157 E(NCS )=0.000 E(NOE )=57.645 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.230 grad(E)=0.417 E(BOND)=695.899 E(ANGL)=241.070 | | E(DIHE)=2826.339 E(IMPR)=49.510 E(VDW )=1853.846 E(ELEC)=-27407.539 | | E(HARM)=0.000 E(CDIH)=8.107 E(NCS )=0.000 E(NOE )=57.537 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21675.241 grad(E)=0.470 E(BOND)=695.987 E(ANGL)=241.098 | | E(DIHE)=2826.339 E(IMPR)=49.539 E(VDW )=1853.909 E(ELEC)=-27407.735 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=57.521 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.812 grad(E)=0.402 E(BOND)=696.375 E(ANGL)=241.159 | | E(DIHE)=2826.390 E(IMPR)=49.521 E(VDW )=1854.216 E(ELEC)=-27409.081 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=57.476 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21675.875 grad(E)=0.546 E(BOND)=696.610 E(ANGL)=241.223 | | E(DIHE)=2826.415 E(IMPR)=49.609 E(VDW )=1854.362 E(ELEC)=-27409.700 | | E(HARM)=0.000 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=57.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21676.268 grad(E)=0.731 E(BOND)=696.937 E(ANGL)=241.257 | | E(DIHE)=2826.493 E(IMPR)=49.826 E(VDW )=1854.748 E(ELEC)=-27411.140 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=57.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21676.335 grad(E)=0.508 E(BOND)=696.819 E(ANGL)=241.228 | | E(DIHE)=2826.471 E(IMPR)=49.646 E(VDW )=1854.640 E(ELEC)=-27410.745 | | E(HARM)=0.000 E(CDIH)=8.181 E(NCS )=0.000 E(NOE )=57.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21676.852 grad(E)=0.404 E(BOND)=696.652 E(ANGL)=241.099 | | E(DIHE)=2826.525 E(IMPR)=49.614 E(VDW )=1854.819 E(ELEC)=-27411.127 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=57.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21676.914 grad(E)=0.542 E(BOND)=696.618 E(ANGL)=241.070 | | E(DIHE)=2826.552 E(IMPR)=49.698 E(VDW )=1854.909 E(ELEC)=-27411.312 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=57.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.377 grad(E)=0.593 E(BOND)=696.167 E(ANGL)=240.893 | | E(DIHE)=2826.632 E(IMPR)=49.652 E(VDW )=1855.089 E(ELEC)=-27411.327 | | E(HARM)=0.000 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=57.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21677.396 grad(E)=0.485 E(BOND)=696.225 E(ANGL)=240.912 | | E(DIHE)=2826.618 E(IMPR)=49.594 E(VDW )=1855.058 E(ELEC)=-27411.326 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=57.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.938 grad(E)=0.329 E(BOND)=695.942 E(ANGL)=240.890 | | E(DIHE)=2826.608 E(IMPR)=49.482 E(VDW )=1855.112 E(ELEC)=-27411.525 | | E(HARM)=0.000 E(CDIH)=8.185 E(NCS )=0.000 E(NOE )=57.368 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21678.062 grad(E)=0.441 E(BOND)=695.818 E(ANGL)=240.931 | | E(DIHE)=2826.603 E(IMPR)=49.520 E(VDW )=1855.159 E(ELEC)=-27411.672 | | E(HARM)=0.000 E(CDIH)=8.217 E(NCS )=0.000 E(NOE )=57.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21678.554 grad(E)=0.576 E(BOND)=695.882 E(ANGL)=241.466 | | E(DIHE)=2826.564 E(IMPR)=49.447 E(VDW )=1855.116 E(ELEC)=-27412.652 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=57.384 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21678.559 grad(E)=0.523 E(BOND)=695.865 E(ANGL)=241.409 | | E(DIHE)=2826.567 E(IMPR)=49.424 E(VDW )=1855.119 E(ELEC)=-27412.563 | | E(HARM)=0.000 E(CDIH)=8.238 E(NCS )=0.000 E(NOE )=57.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.977 grad(E)=0.590 E(BOND)=695.818 E(ANGL)=241.730 | | E(DIHE)=2826.572 E(IMPR)=49.385 E(VDW )=1855.052 E(ELEC)=-27413.145 | | E(HARM)=0.000 E(CDIH)=8.208 E(NCS )=0.000 E(NOE )=57.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21678.988 grad(E)=0.504 E(BOND)=695.813 E(ANGL)=241.678 | | E(DIHE)=2826.571 E(IMPR)=49.346 E(VDW )=1855.060 E(ELEC)=-27413.066 | | E(HARM)=0.000 E(CDIH)=8.212 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21679.489 grad(E)=0.349 E(BOND)=695.645 E(ANGL)=241.620 | | E(DIHE)=2826.578 E(IMPR)=49.281 E(VDW )=1855.033 E(ELEC)=-27413.227 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=57.404 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21679.541 grad(E)=0.445 E(BOND)=695.613 E(ANGL)=241.623 | | E(DIHE)=2826.582 E(IMPR)=49.342 E(VDW )=1855.024 E(ELEC)=-27413.296 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=57.407 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21680.014 grad(E)=0.484 E(BOND)=695.292 E(ANGL)=241.253 | | E(DIHE)=2826.568 E(IMPR)=49.423 E(VDW )=1854.971 E(ELEC)=-27413.117 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=57.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21680.017 grad(E)=0.524 E(BOND)=695.273 E(ANGL)=241.227 | | E(DIHE)=2826.567 E(IMPR)=49.451 E(VDW )=1854.967 E(ELEC)=-27413.101 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=57.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21680.425 grad(E)=0.503 E(BOND)=695.239 E(ANGL)=241.026 | | E(DIHE)=2826.557 E(IMPR)=49.417 E(VDW )=1854.876 E(ELEC)=-27413.191 | | E(HARM)=0.000 E(CDIH)=8.223 E(NCS )=0.000 E(NOE )=57.427 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21680.433 grad(E)=0.436 E(BOND)=695.232 E(ANGL)=241.044 | | E(DIHE)=2826.558 E(IMPR)=49.383 E(VDW )=1854.886 E(ELEC)=-27413.180 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=57.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21680.866 grad(E)=0.303 E(BOND)=695.549 E(ANGL)=241.139 | | E(DIHE)=2826.549 E(IMPR)=49.301 E(VDW )=1854.787 E(ELEC)=-27413.845 | | E(HARM)=0.000 E(CDIH)=8.197 E(NCS )=0.000 E(NOE )=57.457 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.035 grad(E)=0.406 E(BOND)=696.014 E(ANGL)=241.314 | | E(DIHE)=2826.542 E(IMPR)=49.333 E(VDW )=1854.681 E(ELEC)=-27414.590 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=57.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-21681.458 grad(E)=0.563 E(BOND)=696.594 E(ANGL)=241.356 | | E(DIHE)=2826.608 E(IMPR)=49.430 E(VDW )=1854.530 E(ELEC)=-27415.657 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=57.569 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21681.474 grad(E)=0.470 E(BOND)=696.481 E(ANGL)=241.337 | | E(DIHE)=2826.597 E(IMPR)=49.367 E(VDW )=1854.553 E(ELEC)=-27415.487 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=57.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.868 grad(E)=0.486 E(BOND)=696.594 E(ANGL)=241.160 | | E(DIHE)=2826.635 E(IMPR)=49.332 E(VDW )=1854.446 E(ELEC)=-27415.731 | | E(HARM)=0.000 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=57.605 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21681.872 grad(E)=0.440 E(BOND)=696.575 E(ANGL)=241.170 | | E(DIHE)=2826.631 E(IMPR)=49.311 E(VDW )=1854.455 E(ELEC)=-27415.709 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=57.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21682.296 grad(E)=0.365 E(BOND)=696.456 E(ANGL)=240.928 | | E(DIHE)=2826.570 E(IMPR)=49.279 E(VDW )=1854.411 E(ELEC)=-27415.639 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=57.610 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21682.323 grad(E)=0.457 E(BOND)=696.445 E(ANGL)=240.868 | | E(DIHE)=2826.551 E(IMPR)=49.328 E(VDW )=1854.398 E(ELEC)=-27415.615 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=57.613 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21682.667 grad(E)=0.570 E(BOND)=696.396 E(ANGL)=240.720 | | E(DIHE)=2826.415 E(IMPR)=49.500 E(VDW )=1854.358 E(ELEC)=-27415.742 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=57.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21682.687 grad(E)=0.453 E(BOND)=696.390 E(ANGL)=240.738 | | E(DIHE)=2826.441 E(IMPR)=49.409 E(VDW )=1854.365 E(ELEC)=-27415.719 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=57.601 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21683.107 grad(E)=0.370 E(BOND)=696.462 E(ANGL)=240.798 | | E(DIHE)=2826.384 E(IMPR)=49.404 E(VDW )=1854.327 E(ELEC)=-27416.139 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=57.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21683.120 grad(E)=0.438 E(BOND)=696.496 E(ANGL)=240.823 | | E(DIHE)=2826.373 E(IMPR)=49.445 E(VDW )=1854.320 E(ELEC)=-27416.228 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=57.569 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21683.458 grad(E)=0.542 E(BOND)=696.558 E(ANGL)=241.091 | | E(DIHE)=2826.347 E(IMPR)=49.428 E(VDW )=1854.266 E(ELEC)=-27416.769 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=57.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21683.466 grad(E)=0.467 E(BOND)=696.539 E(ANGL)=241.048 | | E(DIHE)=2826.350 E(IMPR)=49.395 E(VDW )=1854.272 E(ELEC)=-27416.697 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=57.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21683.858 grad(E)=0.327 E(BOND)=696.323 E(ANGL)=241.153 | | E(DIHE)=2826.329 E(IMPR)=49.292 E(VDW )=1854.202 E(ELEC)=-27416.759 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=57.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21683.865 grad(E)=0.371 E(BOND)=696.303 E(ANGL)=241.178 | | E(DIHE)=2826.327 E(IMPR)=49.306 E(VDW )=1854.192 E(ELEC)=-27416.768 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=57.503 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.233 grad(E)=0.262 E(BOND)=695.895 E(ANGL)=240.956 | | E(DIHE)=2826.363 E(IMPR)=49.234 E(VDW )=1854.132 E(ELEC)=-27416.367 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=57.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.353 grad(E)=0.361 E(BOND)=695.575 E(ANGL)=240.792 | | E(DIHE)=2826.402 E(IMPR)=49.253 E(VDW )=1854.077 E(ELEC)=-27415.970 | | E(HARM)=0.000 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=57.448 | | 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= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-21684.804 grad(E)=0.449 E(BOND)=695.453 E(ANGL)=240.801 | | E(DIHE)=2826.542 E(IMPR)=49.191 E(VDW )=1853.768 E(ELEC)=-27415.992 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21684.804 grad(E)=0.439 E(BOND)=695.452 E(ANGL)=240.798 | | E(DIHE)=2826.539 E(IMPR)=49.188 E(VDW )=1853.775 E(ELEC)=-27415.991 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.873 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.353 E(NOE)= 6.230 NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.764 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.390 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.250 E(NOE)= 3.130 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.233 E(NOE)= 2.706 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.873 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.353 E(NOE)= 6.230 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.560 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.210 E(NOE)= 2.196 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.910 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.110 E(NOE)= 0.605 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.251 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.985 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.125 E(NOE)= 0.777 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.764 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.161 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.183 E(NOE)= 1.681 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.642 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.192 E(NOE)= 1.847 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.390 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.250 E(NOE)= 3.130 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.849 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.488 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.188 E(NOE)= 1.772 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.560 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.233 E(NOE)= 2.706 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.678 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.128 E(NOE)= 0.824 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.877 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.117 E(NOE)= 0.680 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.295 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.733 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.202 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.896 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.186 E(NOE)= 1.737 ========== spectrum 1 restraint 338 ========== set-i-atoms 97 PHE HB2 set-j-atoms 104 LEU HB2 R= 5.012 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.102 E(NOE)= 0.518 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.465 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 668 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB1 R= 3.811 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.568 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.148 E(NOE)= 1.099 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.489 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.189 E(NOE)= 1.778 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.583 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.133 E(NOE)= 0.881 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.641 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.161 E(NOE)= 1.288 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.351 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.141 E(NOE)= 0.988 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.177 E(NOE)= 1.561 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.236 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.156 E(NOE)= 1.210 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.873 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.353 E(NOE)= 6.230 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.560 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.210 E(NOE)= 2.196 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.718 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.148 E(NOE)= 1.100 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 33 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(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 $RMS_NOE set to 0.279577E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 45 PHE N 45 PHE CA 45 PHE C 46 THR N Dihedral= 113.684 Energy= 0.009 C= 1.000 Equil= 132.000 Delta= 5.316 Range= 13.000 Exponent= 2 ======================================== 45 PHE C 46 THR N 46 THR CA 46 THR C Dihedral= -160.828 Energy= 0.010 C= 1.000 Equil= -139.000 Delta= 5.828 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 2 RMS deviation= 0.846 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.845789 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 2.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 13 N | 13 CA ) 1.406 1.458 -0.052 0.685 250.000 ( 17 C | 18 N ) 1.275 1.329 -0.054 0.733 250.000 ( 97 N | 97 CA ) 1.400 1.458 -0.058 0.841 250.000 ( 97 CA | 97 C ) 1.465 1.525 -0.060 0.885 250.000 ( 98 N | 98 CA ) 1.401 1.458 -0.057 0.820 250.000 ( 97 C | 98 N ) 1.264 1.329 -0.065 1.061 250.000 ( 99 CA | 99 C ) 1.473 1.525 -0.052 0.667 250.000 ( 98 C | 99 N ) 1.268 1.329 -0.061 0.918 250.000 ( 104 N | 104 CA ) 1.378 1.458 -0.080 1.592 250.000 ( 105 CA | 105 C ) 1.474 1.525 -0.051 0.639 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189385E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 1 HT3 | 1 N | 1 CA ) 114.567 109.469 5.098 0.396 50.000 ( 6 HE2 | 6 NE2 | 6 CE1 ) 119.748 125.190 -5.441 0.451 50.000 ( 14 N | 14 CA | 14 C ) 104.489 111.140 -6.651 3.369 250.000 ( 30 CA | 30 CB | 30 HB2 ) 103.647 109.283 -5.636 0.484 50.000 ( 31 HN | 31 N | 31 CA ) 114.144 119.237 -5.093 0.395 50.000 ( 31 CA | 31 CB | 31 HB2 ) 102.874 109.283 -6.409 0.626 50.000 ( 38 HN | 38 N | 38 CA ) 113.623 119.237 -5.614 0.480 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.202 108.724 -6.521 0.648 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.238 108.724 5.515 0.463 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.098 108.693 5.405 0.445 50.000 ( 104 HN | 104 N | 104 CA ) 109.742 119.237 -9.494 1.373 50.000 ( 104 CB | 104 CG | 104 HG ) 94.840 109.249 -14.408 3.162 50.000 ( 104 HG | 104 CG | 104 CD1 ) 115.798 108.128 7.670 0.896 50.000 ( 103 C | 104 N | 104 HN ) 128.129 119.249 8.880 1.201 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.288 109.283 -6.995 0.745 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.927 125.190 -5.263 0.422 50.000 ( 123 CB | 123 CG | 123 HG ) 101.508 109.249 -7.741 0.913 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.077 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07658 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 173.342 180.000 6.658 1.350 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 174.724 180.000 5.276 0.848 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.375 180.000 5.625 0.964 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.834 180.000 -6.166 1.158 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 174.148 180.000 5.852 1.043 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.186 180.000 -5.814 1.030 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.056 180.000 5.944 1.076 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 7 RMS deviation= 1.071 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.07134 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 7.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 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_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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 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 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21841.578 grad(E)=2.584 E(BOND)=695.452 E(ANGL)=131.409 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1853.775 E(ELEC)=-27415.991 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3267 ----------------------- | Etotal =10947.147 grad(E)=134.177 E(BOND)=8947.889 E(ANGL)=24547.415 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=2398.423 E(ELEC)=-27840.358 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-21841.652 grad(E)=2.585 E(BOND)=695.899 E(ANGL)=131.682 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1853.659 E(ELEC)=-27416.670 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21841.788 grad(E)=2.584 E(BOND)=696.004 E(ANGL)=131.618 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1853.474 E(ELEC)=-27416.661 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0015 ----------------------- | Etotal =-21842.042 grad(E)=2.593 E(BOND)=696.672 E(ANGL)=131.400 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1852.725 E(ELEC)=-27416.616 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21842.665 grad(E)=2.586 E(BOND)=696.733 E(ANGL)=131.218 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1851.785 E(ELEC)=-27416.179 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-21843.013 grad(E)=2.585 E(BOND)=697.164 E(ANGL)=131.015 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1850.529 E(ELEC)=-27415.498 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-21842.746 grad(E)=2.647 E(BOND)=697.087 E(ANGL)=133.963 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1849.894 E(ELEC)=-27417.468 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21843.112 grad(E)=2.588 E(BOND)=697.093 E(ANGL)=131.882 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1850.306 E(ELEC)=-27416.172 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21843.279 grad(E)=2.585 E(BOND)=695.554 E(ANGL)=131.831 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1850.055 E(ELEC)=-27414.496 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0008 ----------------------- | Etotal =-21843.430 grad(E)=2.587 E(BOND)=692.297 E(ANGL)=131.765 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1849.511 E(ELEC)=-27410.781 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0012 ----------------------- | Etotal =-21843.893 grad(E)=2.586 E(BOND)=692.203 E(ANGL)=131.324 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1849.061 E(ELEC)=-27410.259 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0020 ----------------------- | Etotal =-21844.211 grad(E)=2.599 E(BOND)=692.315 E(ANGL)=130.633 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1848.368 E(ELEC)=-27409.305 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0010 ----------------------- | Etotal =-21843.665 grad(E)=2.681 E(BOND)=701.758 E(ANGL)=135.222 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1847.499 E(ELEC)=-27421.922 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21844.501 grad(E)=2.589 E(BOND)=695.674 E(ANGL)=132.030 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1848.008 E(ELEC)=-27413.990 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21844.654 grad(E)=2.584 E(BOND)=695.920 E(ANGL)=131.562 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1847.640 E(ELEC)=-27413.554 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.676 grad(E)=2.584 E(BOND)=696.105 E(ANGL)=131.314 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1847.439 E(ELEC)=-27413.312 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21844.789 grad(E)=2.584 E(BOND)=696.005 E(ANGL)=131.196 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1847.155 E(ELEC)=-27412.923 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0050 ----------------------- | Etotal =-21845.357 grad(E)=2.604 E(BOND)=695.278 E(ANGL)=130.315 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1844.673 E(ELEC)=-27409.400 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-21845.852 grad(E)=2.590 E(BOND)=697.623 E(ANGL)=131.962 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1842.172 E(ELEC)=-27411.387 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-21845.864 grad(E)=2.587 E(BOND)=697.284 E(ANGL)=131.697 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1842.499 E(ELEC)=-27411.122 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-21846.001 grad(E)=2.584 E(BOND)=696.140 E(ANGL)=131.305 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1841.714 E(ELEC)=-27408.938 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21846.035 grad(E)=2.585 E(BOND)=695.270 E(ANGL)=131.010 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1841.093 E(ELEC)=-27407.185 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-21846.195 grad(E)=2.587 E(BOND)=694.760 E(ANGL)=131.551 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1840.600 E(ELEC)=-27406.883 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-21846.223 grad(E)=2.594 E(BOND)=694.461 E(ANGL)=131.940 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1840.292 E(ELEC)=-27406.693 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-21846.529 grad(E)=2.588 E(BOND)=693.063 E(ANGL)=131.941 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1839.781 E(ELEC)=-27405.092 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-21846.734 grad(E)=2.591 E(BOND)=690.832 E(ANGL)=132.043 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1838.942 E(ELEC)=-27402.329 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0009 ----------------------- | Etotal =-21847.230 grad(E)=2.586 E(BOND)=691.962 E(ANGL)=131.222 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1837.878 E(ELEC)=-27402.069 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-21847.279 grad(E)=2.589 E(BOND)=692.571 E(ANGL)=130.888 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1837.439 E(ELEC)=-27401.955 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0013 ----------------------- | Etotal =-21847.079 grad(E)=2.632 E(BOND)=701.678 E(ANGL)=134.010 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1836.474 E(ELEC)=-27413.018 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-21847.457 grad(E)=2.587 E(BOND)=696.159 E(ANGL)=132.031 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1837.035 E(ELEC)=-27406.460 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21847.588 grad(E)=2.585 E(BOND)=696.632 E(ANGL)=131.096 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1836.599 E(ELEC)=-27405.692 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21847.588 grad(E)=2.585 E(BOND)=696.606 E(ANGL)=131.137 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1836.619 E(ELEC)=-27405.728 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21847.733 grad(E)=2.585 E(BOND)=696.436 E(ANGL)=131.047 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1836.155 E(ELEC)=-27405.150 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0045 ----------------------- | Etotal =-21848.426 grad(E)=2.596 E(BOND)=695.323 E(ANGL)=130.341 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1832.099 E(ELEC)=-27399.967 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0010 ----------------------- | Etotal =-21848.545 grad(E)=2.643 E(BOND)=696.842 E(ANGL)=133.592 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1830.013 E(ELEC)=-27402.770 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0005 ----------------------- | Etotal =-21848.838 grad(E)=2.595 E(BOND)=696.030 E(ANGL)=131.909 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1830.930 E(ELEC)=-27401.486 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-21849.114 grad(E)=2.587 E(BOND)=693.907 E(ANGL)=131.378 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1830.459 E(ELEC)=-27398.635 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-21849.124 grad(E)=2.585 E(BOND)=694.207 E(ANGL)=131.440 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1830.525 E(ELEC)=-27399.074 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21849.239 grad(E)=2.584 E(BOND)=694.113 E(ANGL)=131.339 | | E(DIHE)=2826.539 E(IMPR)=1.804 E(VDW )=1830.239 E(ELEC)=-27398.707 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 806391 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 =-24110.470 grad(E)=2.370 E(BOND)=694.113 E(ANGL)=131.339 | | E(DIHE)=565.308 E(IMPR)=1.804 E(VDW )=1830.239 E(ELEC)=-27398.707 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24119.651 grad(E)=2.020 E(BOND)=690.254 E(ANGL)=131.863 | | E(DIHE)=565.531 E(IMPR)=1.887 E(VDW )=1828.811 E(ELEC)=-27402.165 | | E(HARM)=0.010 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=57.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24141.417 grad(E)=2.360 E(BOND)=685.992 E(ANGL)=140.607 | | E(DIHE)=566.812 E(IMPR)=2.491 E(VDW )=1821.899 E(ELEC)=-27419.801 | | E(HARM)=0.359 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=56.166 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24171.010 grad(E)=1.921 E(BOND)=679.440 E(ANGL)=159.075 | | E(DIHE)=566.756 E(IMPR)=4.295 E(VDW )=1813.155 E(ELEC)=-27450.041 | | E(HARM)=1.587 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=50.290 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24171.044 grad(E)=1.852 E(BOND)=678.975 E(ANGL)=158.276 | | E(DIHE)=566.755 E(IMPR)=4.221 E(VDW )=1813.415 E(ELEC)=-27449.057 | | E(HARM)=1.530 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=50.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24195.310 grad(E)=1.511 E(BOND)=675.284 E(ANGL)=164.023 | | E(DIHE)=567.507 E(IMPR)=6.320 E(VDW )=1803.821 E(ELEC)=-27465.211 | | E(HARM)=2.820 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=46.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24199.498 grad(E)=2.121 E(BOND)=678.939 E(ANGL)=170.273 | | E(DIHE)=568.055 E(IMPR)=7.976 E(VDW )=1798.417 E(ELEC)=-27475.253 | | E(HARM)=3.966 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=43.953 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24213.119 grad(E)=2.407 E(BOND)=684.070 E(ANGL)=182.778 | | E(DIHE)=569.129 E(IMPR)=13.527 E(VDW )=1782.582 E(ELEC)=-27498.730 | | E(HARM)=7.991 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=39.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24218.472 grad(E)=1.463 E(BOND)=675.736 E(ANGL)=176.947 | | E(DIHE)=568.726 E(IMPR)=11.410 E(VDW )=1787.648 E(ELEC)=-27490.709 | | E(HARM)=6.377 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=41.202 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24231.017 grad(E)=1.093 E(BOND)=674.322 E(ANGL)=175.369 | | E(DIHE)=568.981 E(IMPR)=12.925 E(VDW )=1784.127 E(ELEC)=-27497.199 | | E(HARM)=7.451 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=39.956 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24233.413 grad(E)=1.512 E(BOND)=676.905 E(ANGL)=175.538 | | E(DIHE)=569.173 E(IMPR)=14.043 E(VDW )=1781.934 E(ELEC)=-27501.557 | | E(HARM)=8.304 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=39.159 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24242.573 grad(E)=1.765 E(BOND)=679.898 E(ANGL)=176.497 | | E(DIHE)=570.113 E(IMPR)=17.064 E(VDW )=1778.139 E(ELEC)=-27515.259 | | E(HARM)=10.825 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=37.483 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24244.151 grad(E)=1.209 E(BOND)=676.162 E(ANGL)=175.377 | | E(DIHE)=569.838 E(IMPR)=16.169 E(VDW )=1779.093 E(ELEC)=-27511.429 | | E(HARM)=10.038 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=37.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24253.811 grad(E)=0.952 E(BOND)=674.390 E(ANGL)=175.953 | | E(DIHE)=569.996 E(IMPR)=17.634 E(VDW )=1778.839 E(ELEC)=-27521.936 | | E(HARM)=11.424 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=37.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24255.607 grad(E)=1.348 E(BOND)=676.040 E(ANGL)=177.336 | | E(DIHE)=570.117 E(IMPR)=18.665 E(VDW )=1778.829 E(ELEC)=-27528.824 | | E(HARM)=12.462 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=36.945 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24263.625 grad(E)=1.481 E(BOND)=675.102 E(ANGL)=180.189 | | E(DIHE)=570.296 E(IMPR)=21.260 E(VDW )=1779.475 E(ELEC)=-27545.479 | | E(HARM)=15.601 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=36.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24264.437 grad(E)=1.092 E(BOND)=673.501 E(ANGL)=179.030 | | E(DIHE)=570.247 E(IMPR)=20.625 E(VDW )=1779.244 E(ELEC)=-27541.608 | | E(HARM)=14.804 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=36.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24272.267 grad(E)=0.873 E(BOND)=671.988 E(ANGL)=178.668 | | E(DIHE)=570.499 E(IMPR)=21.929 E(VDW )=1779.046 E(ELEC)=-27550.612 | | E(HARM)=16.626 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=36.773 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24273.383 grad(E)=1.193 E(BOND)=673.096 E(ANGL)=179.114 | | E(DIHE)=570.644 E(IMPR)=22.685 E(VDW )=1779.045 E(ELEC)=-27555.537 | | E(HARM)=17.721 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=36.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24279.279 grad(E)=1.407 E(BOND)=675.197 E(ANGL)=182.734 | | E(DIHE)=571.086 E(IMPR)=24.913 E(VDW )=1776.779 E(ELEC)=-27571.117 | | E(HARM)=21.290 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=36.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24280.032 grad(E)=1.013 E(BOND)=673.132 E(ANGL)=181.400 | | E(DIHE)=570.969 E(IMPR)=24.327 E(VDW )=1777.295 E(ELEC)=-27567.176 | | E(HARM)=20.329 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=36.671 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-24286.715 grad(E)=0.781 E(BOND)=671.036 E(ANGL)=183.034 | | E(DIHE)=571.311 E(IMPR)=25.289 E(VDW )=1774.853 E(ELEC)=-27574.056 | | E(HARM)=22.311 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=36.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24287.949 grad(E)=1.097 E(BOND)=671.599 E(ANGL)=184.835 | | E(DIHE)=571.543 E(IMPR)=25.956 E(VDW )=1773.363 E(ELEC)=-27578.558 | | E(HARM)=23.719 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=36.528 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24293.801 grad(E)=1.306 E(BOND)=670.342 E(ANGL)=188.217 | | E(DIHE)=572.397 E(IMPR)=27.283 E(VDW )=1769.090 E(ELEC)=-27587.911 | | E(HARM)=27.249 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=36.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-24294.220 grad(E)=1.024 E(BOND)=669.591 E(ANGL)=187.208 | | E(DIHE)=572.216 E(IMPR)=26.995 E(VDW )=1769.921 E(ELEC)=-27585.988 | | E(HARM)=26.476 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=36.493 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24300.021 grad(E)=0.896 E(BOND)=668.835 E(ANGL)=189.305 | | E(DIHE)=572.841 E(IMPR)=27.770 E(VDW )=1766.778 E(ELEC)=-27592.814 | | E(HARM)=28.904 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=36.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24300.041 grad(E)=0.945 E(BOND)=668.999 E(ANGL)=189.501 | | E(DIHE)=572.880 E(IMPR)=27.821 E(VDW )=1766.595 E(ELEC)=-27593.234 | | E(HARM)=29.063 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=36.227 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24304.930 grad(E)=0.895 E(BOND)=667.783 E(ANGL)=191.337 | | E(DIHE)=573.506 E(IMPR)=28.489 E(VDW )=1764.724 E(ELEC)=-27600.443 | | E(HARM)=31.361 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=35.954 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24304.932 grad(E)=0.877 E(BOND)=667.740 E(ANGL)=191.282 | | E(DIHE)=573.494 E(IMPR)=28.475 E(VDW )=1764.758 E(ELEC)=-27600.300 | | E(HARM)=31.313 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=35.959 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24309.106 grad(E)=0.847 E(BOND)=667.842 E(ANGL)=192.730 | | E(DIHE)=574.043 E(IMPR)=28.879 E(VDW )=1763.851 E(ELEC)=-27607.403 | | E(HARM)=33.171 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=35.581 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24309.106 grad(E)=0.845 E(BOND)=667.834 E(ANGL)=192.724 | | E(DIHE)=574.041 E(IMPR)=28.878 E(VDW )=1763.853 E(ELEC)=-27607.384 | | E(HARM)=33.166 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=35.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24313.529 grad(E)=0.688 E(BOND)=668.807 E(ANGL)=192.460 | | E(DIHE)=574.507 E(IMPR)=29.032 E(VDW )=1763.325 E(ELEC)=-27613.992 | | E(HARM)=34.719 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=35.075 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24313.632 grad(E)=0.793 E(BOND)=669.394 E(ANGL)=192.582 | | E(DIHE)=574.592 E(IMPR)=29.067 E(VDW )=1763.251 E(ELEC)=-27615.176 | | E(HARM)=35.018 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=34.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24317.070 grad(E)=0.937 E(BOND)=669.195 E(ANGL)=192.694 | | E(DIHE)=575.085 E(IMPR)=29.234 E(VDW )=1763.068 E(ELEC)=-27620.834 | | E(HARM)=36.709 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=34.846 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24317.142 grad(E)=0.815 E(BOND)=668.881 E(ANGL)=192.587 | | E(DIHE)=575.022 E(IMPR)=29.209 E(VDW )=1763.078 E(ELEC)=-27620.125 | | E(HARM)=36.485 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=34.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24320.963 grad(E)=0.675 E(BOND)=668.089 E(ANGL)=193.491 | | E(DIHE)=575.423 E(IMPR)=29.546 E(VDW )=1762.772 E(ELEC)=-27625.429 | | E(HARM)=37.995 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=34.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24320.999 grad(E)=0.733 E(BOND)=668.221 E(ANGL)=193.666 | | E(DIHE)=575.466 E(IMPR)=29.586 E(VDW )=1762.751 E(ELEC)=-27625.988 | | E(HARM)=38.166 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=34.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24323.913 grad(E)=0.817 E(BOND)=667.644 E(ANGL)=193.838 | | E(DIHE)=575.907 E(IMPR)=30.016 E(VDW )=1762.167 E(ELEC)=-27630.123 | | E(HARM)=39.560 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=34.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24323.930 grad(E)=0.757 E(BOND)=667.533 E(ANGL)=193.786 | | E(DIHE)=575.875 E(IMPR)=29.983 E(VDW )=1762.203 E(ELEC)=-27629.829 | | E(HARM)=39.455 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=34.109 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24327.236 grad(E)=0.615 E(BOND)=665.942 E(ANGL)=193.319 | | E(DIHE)=576.404 E(IMPR)=30.395 E(VDW )=1761.545 E(ELEC)=-27632.463 | | E(HARM)=40.733 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=34.142 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24367.969 grad(E)=0.670 E(BOND)=665.942 E(ANGL)=193.319 | | E(DIHE)=576.404 E(IMPR)=30.395 E(VDW )=1761.545 E(ELEC)=-27632.463 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=34.142 | | 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= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-24362.931 grad(E)=2.159 E(BOND)=672.813 E(ANGL)=197.545 | | E(DIHE)=576.762 E(IMPR)=31.567 E(VDW )=1759.794 E(ELEC)=-27639.096 | | E(HARM)=0.095 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=33.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24369.592 grad(E)=0.583 E(BOND)=665.753 E(ANGL)=194.280 | | E(DIHE)=576.516 E(IMPR)=30.772 E(VDW )=1760.952 E(ELEC)=-27634.640 | | E(HARM)=0.010 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=34.085 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24371.451 grad(E)=0.426 E(BOND)=665.714 E(ANGL)=195.293 | | E(DIHE)=576.642 E(IMPR)=31.371 E(VDW )=1760.224 E(ELEC)=-27637.356 | | E(HARM)=0.039 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=34.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24372.085 grad(E)=0.607 E(BOND)=666.368 E(ANGL)=196.671 | | E(DIHE)=576.772 E(IMPR)=31.991 E(VDW )=1759.512 E(ELEC)=-27640.114 | | E(HARM)=0.096 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=34.083 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24374.602 grad(E)=0.681 E(BOND)=666.701 E(ANGL)=199.367 | | E(DIHE)=577.244 E(IMPR)=33.680 E(VDW )=1757.680 E(ELEC)=-27645.900 | | E(HARM)=0.298 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=33.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24374.602 grad(E)=0.684 E(BOND)=666.709 E(ANGL)=199.381 | | E(DIHE)=577.246 E(IMPR)=33.688 E(VDW )=1757.672 E(ELEC)=-27645.925 | | E(HARM)=0.299 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=33.806 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24377.519 grad(E)=0.566 E(BOND)=665.638 E(ANGL)=203.754 | | E(DIHE)=577.671 E(IMPR)=35.602 E(VDW )=1755.072 E(ELEC)=-27651.896 | | E(HARM)=0.662 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=33.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24377.603 grad(E)=0.660 E(BOND)=665.676 E(ANGL)=204.758 | | E(DIHE)=577.758 E(IMPR)=35.997 E(VDW )=1754.576 E(ELEC)=-27653.094 | | E(HARM)=0.757 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=33.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24379.823 grad(E)=0.790 E(BOND)=664.728 E(ANGL)=209.067 | | E(DIHE)=578.323 E(IMPR)=38.159 E(VDW )=1752.233 E(ELEC)=-27659.747 | | E(HARM)=1.406 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=33.485 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24379.929 grad(E)=0.642 E(BOND)=664.592 E(ANGL)=208.227 | | E(DIHE)=578.223 E(IMPR)=37.773 E(VDW )=1752.626 E(ELEC)=-27658.581 | | E(HARM)=1.274 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=33.516 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24382.503 grad(E)=0.512 E(BOND)=664.664 E(ANGL)=210.511 | | E(DIHE)=578.633 E(IMPR)=39.169 E(VDW )=1751.263 E(ELEC)=-27664.030 | | E(HARM)=1.878 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=33.169 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24382.594 grad(E)=0.605 E(BOND)=664.943 E(ANGL)=211.136 | | E(DIHE)=578.726 E(IMPR)=39.491 E(VDW )=1750.974 E(ELEC)=-27665.261 | | E(HARM)=2.037 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=33.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24385.053 grad(E)=0.635 E(BOND)=665.307 E(ANGL)=212.791 | | E(DIHE)=579.135 E(IMPR)=40.738 E(VDW )=1750.517 E(ELEC)=-27671.533 | | E(HARM)=2.890 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=32.739 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24385.055 grad(E)=0.655 E(BOND)=665.366 E(ANGL)=212.859 | | E(DIHE)=579.148 E(IMPR)=40.779 E(VDW )=1750.505 E(ELEC)=-27671.733 | | E(HARM)=2.921 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=32.729 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24387.823 grad(E)=0.560 E(BOND)=665.340 E(ANGL)=213.717 | | E(DIHE)=579.576 E(IMPR)=41.775 E(VDW )=1751.036 E(ELEC)=-27678.391 | | E(HARM)=3.980 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=32.607 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24387.872 grad(E)=0.637 E(BOND)=665.562 E(ANGL)=213.932 | | E(DIHE)=579.642 E(IMPR)=41.930 E(VDW )=1751.131 E(ELEC)=-27679.406 | | E(HARM)=4.161 E(CDIH)=2.584 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= 18 ------ stepsize= 0.0008 ----------------------- | Etotal =-24390.774 grad(E)=0.634 E(BOND)=666.695 E(ANGL)=214.108 | | E(DIHE)=580.080 E(IMPR)=42.694 E(VDW )=1752.061 E(ELEC)=-27686.685 | | E(HARM)=5.556 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=32.214 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24390.795 grad(E)=0.690 E(BOND)=666.963 E(ANGL)=214.176 | | E(DIHE)=580.122 E(IMPR)=42.768 E(VDW )=1752.157 E(ELEC)=-27687.364 | | E(HARM)=5.700 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=32.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24393.818 grad(E)=0.695 E(BOND)=666.605 E(ANGL)=214.536 | | E(DIHE)=580.620 E(IMPR)=43.371 E(VDW )=1753.183 E(ELEC)=-27694.416 | | E(HARM)=7.518 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=32.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24393.821 grad(E)=0.719 E(BOND)=666.651 E(ANGL)=214.567 | | E(DIHE)=580.637 E(IMPR)=43.393 E(VDW )=1753.222 E(ELEC)=-27694.659 | | E(HARM)=7.587 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=32.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24397.340 grad(E)=0.645 E(BOND)=666.312 E(ANGL)=215.188 | | E(DIHE)=581.283 E(IMPR)=43.715 E(VDW )=1753.423 E(ELEC)=-27701.361 | | E(HARM)=9.754 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=32.123 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24397.435 grad(E)=0.757 E(BOND)=666.590 E(ANGL)=215.418 | | E(DIHE)=581.411 E(IMPR)=43.785 E(VDW )=1753.486 E(ELEC)=-27702.669 | | E(HARM)=10.220 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=32.132 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24400.588 grad(E)=0.731 E(BOND)=666.451 E(ANGL)=216.266 | | E(DIHE)=582.111 E(IMPR)=44.297 E(VDW )=1752.958 E(ELEC)=-27710.346 | | E(HARM)=13.276 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=32.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24400.641 grad(E)=0.642 E(BOND)=666.219 E(ANGL)=216.085 | | E(DIHE)=582.030 E(IMPR)=44.233 E(VDW )=1753.003 E(ELEC)=-27709.464 | | E(HARM)=12.899 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=32.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24402.636 grad(E)=0.631 E(BOND)=665.708 E(ANGL)=217.030 | | E(DIHE)=582.764 E(IMPR)=44.593 E(VDW )=1751.831 E(ELEC)=-27713.762 | | E(HARM)=14.973 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=32.169 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24402.671 grad(E)=0.556 E(BOND)=665.589 E(ANGL)=216.874 | | E(DIHE)=582.678 E(IMPR)=44.549 E(VDW )=1751.959 E(ELEC)=-27713.263 | | E(HARM)=14.721 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=32.156 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24404.405 grad(E)=0.391 E(BOND)=664.835 E(ANGL)=217.872 | | E(DIHE)=583.033 E(IMPR)=44.868 E(VDW )=1750.549 E(ELEC)=-27716.070 | | E(HARM)=16.089 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=32.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24404.439 grad(E)=0.444 E(BOND)=664.854 E(ANGL)=218.091 | | E(DIHE)=583.091 E(IMPR)=44.922 E(VDW )=1750.329 E(ELEC)=-27716.525 | | E(HARM)=16.320 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=32.295 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24405.587 grad(E)=0.426 E(BOND)=664.184 E(ANGL)=219.646 | | E(DIHE)=583.449 E(IMPR)=45.216 E(VDW )=1749.096 E(ELEC)=-27718.818 | | E(HARM)=17.253 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=32.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24405.587 grad(E)=0.434 E(BOND)=664.186 E(ANGL)=219.680 | | E(DIHE)=583.456 E(IMPR)=45.222 E(VDW )=1749.072 E(ELEC)=-27718.862 | | E(HARM)=17.271 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=32.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24406.769 grad(E)=0.381 E(BOND)=664.047 E(ANGL)=221.096 | | E(DIHE)=583.854 E(IMPR)=45.554 E(VDW )=1747.614 E(ELEC)=-27721.543 | | E(HARM)=18.137 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=32.335 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24406.777 grad(E)=0.412 E(BOND)=664.091 E(ANGL)=221.242 | | E(DIHE)=583.889 E(IMPR)=45.584 E(VDW )=1747.491 E(ELEC)=-27721.775 | | E(HARM)=18.215 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=32.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24407.738 grad(E)=0.454 E(BOND)=663.650 E(ANGL)=222.238 | | E(DIHE)=584.224 E(IMPR)=45.992 E(VDW )=1746.351 E(ELEC)=-27723.784 | | E(HARM)=18.958 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=32.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24407.748 grad(E)=0.411 E(BOND)=663.633 E(ANGL)=222.126 | | E(DIHE)=584.193 E(IMPR)=45.953 E(VDW )=1746.453 E(ELEC)=-27723.600 | | E(HARM)=18.887 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=32.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24408.824 grad(E)=0.363 E(BOND)=663.903 E(ANGL)=221.744 | | E(DIHE)=584.624 E(IMPR)=46.410 E(VDW )=1745.652 E(ELEC)=-27725.337 | | E(HARM)=19.475 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=32.529 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24408.837 grad(E)=0.402 E(BOND)=664.001 E(ANGL)=221.727 | | E(DIHE)=584.677 E(IMPR)=46.469 E(VDW )=1745.559 E(ELEC)=-27725.549 | | E(HARM)=19.550 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=32.537 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24409.480 grad(E)=0.479 E(BOND)=665.401 E(ANGL)=220.293 | | E(DIHE)=584.984 E(IMPR)=47.026 E(VDW )=1744.979 E(ELEC)=-27727.173 | | E(HARM)=20.167 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=32.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-24409.590 grad(E)=0.331 E(BOND)=664.838 E(ANGL)=220.629 | | E(DIHE)=584.898 E(IMPR)=46.868 E(VDW )=1745.131 E(ELEC)=-27726.725 | | E(HARM)=19.989 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=32.537 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-24410.220 grad(E)=0.261 E(BOND)=664.813 E(ANGL)=220.094 | | E(DIHE)=585.042 E(IMPR)=47.090 E(VDW )=1745.116 E(ELEC)=-27727.416 | | E(HARM)=20.219 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=32.522 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16847 1.87795 36.48114 velocity [A/ps] : -0.00470 -0.02155 0.01123 ang. mom. [amu A/ps] : -4980.64314 31442.74736 15268.16899 kin. ener. [Kcal/mol] : 0.21451 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16847 1.87795 36.48114 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22700.994 E(kin)=1729.446 temperature=99.010 | | Etotal =-24430.440 grad(E)=0.305 E(BOND)=664.813 E(ANGL)=220.094 | | E(DIHE)=585.042 E(IMPR)=47.090 E(VDW )=1745.116 E(ELEC)=-27727.416 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=32.522 | | 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 806932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20611.608 E(kin)=1433.481 temperature=82.066 | | Etotal =-22045.089 grad(E)=16.773 E(BOND)=1295.267 E(ANGL)=665.036 | | E(DIHE)=601.370 E(IMPR)=71.761 E(VDW )=1775.680 E(ELEC)=-26912.450 | | E(HARM)=419.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=33.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21483.092 E(kin)=1405.698 temperature=80.476 | | Etotal =-22888.791 grad(E)=13.108 E(BOND)=1016.342 E(ANGL)=522.108 | | E(DIHE)=593.353 E(IMPR)=58.305 E(VDW )=1801.157 E(ELEC)=-27277.204 | | E(HARM)=356.527 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=36.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=667.278 E(kin)=181.169 temperature=10.372 | | Etotal =581.851 grad(E)=2.544 E(BOND)=113.102 E(ANGL)=106.742 | | E(DIHE)=5.313 E(IMPR)=6.379 E(VDW )=36.443 E(ELEC)=292.543 | | E(HARM)=147.580 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=2.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20953.091 E(kin)=1772.783 temperature=101.491 | | Etotal =-22725.874 grad(E)=15.558 E(BOND)=999.786 E(ANGL)=631.179 | | E(DIHE)=620.274 E(IMPR)=66.321 E(VDW )=1821.340 E(ELEC)=-27288.469 | | E(HARM)=382.353 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=35.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20705.813 E(kin)=1816.292 temperature=103.982 | | Etotal =-22522.105 grad(E)=14.937 E(BOND)=1089.784 E(ANGL)=606.341 | | E(DIHE)=614.136 E(IMPR)=70.386 E(VDW )=1791.209 E(ELEC)=-27151.558 | | E(HARM)=417.377 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=34.558 | | 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)=149.482 E(kin)=150.642 temperature=8.624 | | Etotal =221.733 grad(E)=1.819 E(BOND)=98.022 E(ANGL)=77.754 | | E(DIHE)=6.008 E(IMPR)=2.708 E(VDW )=15.141 E(ELEC)=129.105 | | E(HARM)=30.222 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=2.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21094.453 E(kin)=1610.995 temperature=92.229 | | Etotal =-22705.448 grad(E)=14.022 E(BOND)=1053.063 E(ANGL)=564.224 | | E(DIHE)=603.744 E(IMPR)=64.346 E(VDW )=1796.183 E(ELEC)=-27214.381 | | E(HARM)=386.952 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=35.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=620.357 E(kin)=264.394 temperature=15.136 | | Etotal =476.941 grad(E)=2.393 E(BOND)=112.020 E(ANGL)=102.438 | | E(DIHE)=11.838 E(IMPR)=7.778 E(VDW )=28.344 E(ELEC)=234.673 | | E(HARM)=110.780 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=2.572 | | 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 806568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20819.666 E(kin)=1765.916 temperature=101.098 | | Etotal =-22585.582 grad(E)=14.360 E(BOND)=1067.634 E(ANGL)=560.968 | | E(DIHE)=616.466 E(IMPR)=67.057 E(VDW )=1808.968 E(ELEC)=-27164.625 | | E(HARM)=416.409 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=35.865 | | 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)=-20882.875 E(kin)=1724.606 temperature=98.733 | | Etotal =-22607.481 grad(E)=14.557 E(BOND)=1081.353 E(ANGL)=583.287 | | E(DIHE)=619.613 E(IMPR)=62.587 E(VDW )=1823.848 E(ELEC)=-27227.224 | | E(HARM)=407.793 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=35.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.789 E(kin)=107.931 temperature=6.179 | | Etotal =114.887 grad(E)=1.365 E(BOND)=87.989 E(ANGL)=48.657 | | E(DIHE)=1.043 E(IMPR)=3.443 E(VDW )=12.730 E(ELEC)=47.337 | | E(HARM)=16.528 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=1.173 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21023.927 E(kin)=1648.866 temperature=94.397 | | Etotal =-22672.792 grad(E)=14.201 E(BOND)=1062.493 E(ANGL)=570.578 | | E(DIHE)=609.034 E(IMPR)=63.760 E(VDW )=1805.405 E(ELEC)=-27218.662 | | E(HARM)=393.899 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=35.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=517.286 E(kin)=230.985 temperature=13.224 | | Etotal =397.719 grad(E)=2.122 E(BOND)=105.471 E(ANGL)=88.688 | | E(DIHE)=12.237 E(IMPR)=6.706 E(VDW )=27.563 E(ELEC)=193.644 | | E(HARM)=91.483 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=2.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20916.570 E(kin)=1742.962 temperature=99.784 | | Etotal =-22659.532 grad(E)=14.407 E(BOND)=1030.873 E(ANGL)=571.888 | | E(DIHE)=601.603 E(IMPR)=65.617 E(VDW )=1815.449 E(ELEC)=-27186.477 | | E(HARM)=393.655 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=40.171 | | 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)=-20870.428 E(kin)=1764.093 temperature=100.993 | | Etotal =-22634.521 grad(E)=14.582 E(BOND)=1060.689 E(ANGL)=586.510 | | E(DIHE)=611.090 E(IMPR)=69.196 E(VDW )=1803.503 E(ELEC)=-27205.890 | | E(HARM)=399.011 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=35.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.078 E(kin)=70.550 temperature=4.039 | | Etotal =70.391 grad(E)=0.672 E(BOND)=62.022 E(ANGL)=25.758 | | E(DIHE)=4.808 E(IMPR)=1.700 E(VDW )=7.317 E(ELEC)=41.186 | | E(HARM)=8.182 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=3.591 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20985.552 E(kin)=1677.673 temperature=96.046 | | Etotal =-22663.224 grad(E)=14.296 E(BOND)=1062.042 E(ANGL)=574.561 | | E(DIHE)=609.548 E(IMPR)=65.119 E(VDW )=1804.929 E(ELEC)=-27215.469 | | E(HARM)=395.177 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=35.544 | | 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 200 steps ----------------------- | E(kin)+E(total)=453.137 E(kin)=209.164 temperature=11.975 | | Etotal =346.625 grad(E)=1.875 E(BOND)=96.465 E(ANGL)=78.184 | | E(DIHE)=10.903 E(IMPR)=6.324 E(VDW )=24.163 E(ELEC)=169.051 | | E(HARM)=79.363 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=2.634 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16999 1.87851 36.47938 velocity [A/ps] : -0.01468 -0.02556 0.04686 ang. mom. [amu A/ps] : -43191.58422 198967.88812 -69281.22632 kin. ener. [Kcal/mol] : 1.07315 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16999 1.87851 36.47938 velocity [A/ps] : 0.04072 -0.02743 -0.00715 ang. mom. [amu A/ps] : -67535.34152 241154.87056 36471.67820 kin. ener. [Kcal/mol] : 0.86205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16999 1.87851 36.47938 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19576.514 E(kin)=3476.673 temperature=199.038 | | Etotal =-23053.187 grad(E)=14.073 E(BOND)=1030.873 E(ANGL)=571.888 | | E(DIHE)=601.603 E(IMPR)=65.617 E(VDW )=1815.449 E(ELEC)=-27186.477 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=40.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17009.145 E(kin)=3227.401 temperature=184.767 | | Etotal =-20236.546 grad(E)=22.832 E(BOND)=1806.985 E(ANGL)=1036.439 | | E(DIHE)=614.336 E(IMPR)=84.220 E(VDW )=1784.168 E(ELEC)=-26400.211 | | E(HARM)=788.711 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=40.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18050.598 E(kin)=3070.692 temperature=175.796 | | Etotal =-21121.290 grad(E)=20.289 E(BOND)=1488.834 E(ANGL)=908.053 | | E(DIHE)=608.079 E(IMPR)=72.054 E(VDW )=1825.107 E(ELEC)=-26754.727 | | E(HARM)=682.355 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=40.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=839.550 E(kin)=220.477 temperature=12.622 | | Etotal =716.661 grad(E)=1.817 E(BOND)=133.802 E(ANGL)=111.269 | | E(DIHE)=5.722 E(IMPR)=5.172 E(VDW )=52.984 E(ELEC)=328.734 | | E(HARM)=266.992 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=2.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17252.082 E(kin)=3560.907 temperature=203.860 | | Etotal =-20812.989 grad(E)=22.241 E(BOND)=1558.271 E(ANGL)=1036.650 | | E(DIHE)=629.134 E(IMPR)=79.321 E(VDW )=1886.300 E(ELEC)=-26821.272 | | E(HARM)=768.624 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=43.833 | | 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)=-17039.458 E(kin)=3543.910 temperature=202.887 | | Etotal =-20583.368 grad(E)=21.971 E(BOND)=1627.418 E(ANGL)=1023.187 | | E(DIHE)=621.761 E(IMPR)=80.337 E(VDW )=1832.640 E(ELEC)=-26600.732 | | E(HARM)=785.938 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=37.636 | | 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)=115.955 E(kin)=126.527 temperature=7.244 | | Etotal =187.475 grad(E)=1.042 E(BOND)=106.946 E(ANGL)=68.006 | | E(DIHE)=3.611 E(IMPR)=2.275 E(VDW )=38.889 E(ELEC)=164.248 | | E(HARM)=20.508 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17545.028 E(kin)=3307.301 temperature=189.341 | | Etotal =-20852.329 grad(E)=21.130 E(BOND)=1558.126 E(ANGL)=965.620 | | E(DIHE)=614.920 E(IMPR)=76.195 E(VDW )=1828.874 E(ELEC)=-26677.730 | | E(HARM)=734.146 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=39.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=784.057 E(kin)=297.142 temperature=17.011 | | Etotal =588.825 grad(E)=1.703 E(BOND)=139.540 E(ANGL)=108.705 | | E(DIHE)=8.348 E(IMPR)=5.755 E(VDW )=46.626 E(ELEC)=271.017 | | E(HARM)=196.303 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=3.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17166.113 E(kin)=3449.966 temperature=197.509 | | Etotal =-20616.079 grad(E)=21.977 E(BOND)=1583.071 E(ANGL)=1028.410 | | E(DIHE)=635.810 E(IMPR)=82.245 E(VDW )=1872.069 E(ELEC)=-26630.902 | | E(HARM)=762.414 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=38.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17232.915 E(kin)=3475.599 temperature=198.976 | | Etotal =-20708.513 grad(E)=21.630 E(BOND)=1607.621 E(ANGL)=986.281 | | E(DIHE)=635.028 E(IMPR)=77.134 E(VDW )=1875.513 E(ELEC)=-26721.550 | | E(HARM)=778.834 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=44.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.110 E(kin)=93.972 temperature=5.380 | | Etotal =101.693 grad(E)=0.934 E(BOND)=96.578 E(ANGL)=54.478 | | E(DIHE)=2.406 E(IMPR)=2.436 E(VDW )=17.002 E(ELEC)=74.789 | | E(HARM)=10.752 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=2.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17440.990 E(kin)=3363.400 temperature=192.553 | | Etotal =-20804.390 grad(E)=21.297 E(BOND)=1574.625 E(ANGL)=972.507 | | E(DIHE)=621.623 E(IMPR)=76.508 E(VDW )=1844.420 E(ELEC)=-26692.336 | | E(HARM)=749.042 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=40.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=657.220 E(kin)=260.960 temperature=14.940 | | Etotal =489.067 grad(E)=1.510 E(BOND)=128.975 E(ANGL)=94.668 | | E(DIHE)=11.757 E(IMPR)=4.925 E(VDW )=45.045 E(ELEC)=226.402 | | E(HARM)=161.778 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17320.189 E(kin)=3751.399 temperature=214.766 | | Etotal =-21071.587 grad(E)=20.079 E(BOND)=1452.198 E(ANGL)=918.904 | | E(DIHE)=625.728 E(IMPR)=79.821 E(VDW )=1869.694 E(ELEC)=-26791.950 | | E(HARM)=716.511 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=46.599 | | 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)=-17199.335 E(kin)=3526.593 temperature=201.896 | | Etotal =-20725.928 grad(E)=21.646 E(BOND)=1593.511 E(ANGL)=1000.920 | | E(DIHE)=632.380 E(IMPR)=80.719 E(VDW )=1861.348 E(ELEC)=-26714.967 | | E(HARM)=768.926 E(CDIH)=8.765 E(NCS )=0.000 E(NOE )=42.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.873 E(kin)=82.947 temperature=4.749 | | Etotal =104.661 grad(E)=0.770 E(BOND)=92.424 E(ANGL)=42.653 | | E(DIHE)=2.659 E(IMPR)=2.487 E(VDW )=9.667 E(ELEC)=87.929 | | E(HARM)=17.815 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=4.153 | | 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)=-17380.576 E(kin)=3404.199 temperature=194.889 | | Etotal =-20784.775 grad(E)=21.384 E(BOND)=1579.346 E(ANGL)=979.610 | | E(DIHE)=624.312 E(IMPR)=77.561 E(VDW )=1848.652 E(ELEC)=-26697.994 | | E(HARM)=754.013 E(CDIH)=8.448 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=579.001 E(kin)=240.393 temperature=13.762 | | Etotal =428.116 grad(E)=1.372 E(BOND)=121.154 E(ANGL)=85.602 | | E(DIHE)=11.276 E(IMPR)=4.802 E(VDW )=39.986 E(ELEC)=201.177 | | E(HARM)=140.651 E(CDIH)=1.722 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17071 1.88144 36.47842 velocity [A/ps] : -0.02377 -0.04729 0.00195 ang. mom. [amu A/ps] :-159929.74789 24521.83392 13919.22336 kin. ener. [Kcal/mol] : 0.98216 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17071 1.88144 36.47842 velocity [A/ps] : -0.01168 0.00058 -0.03234 ang. mom. [amu A/ps] : 48820.26170 134305.36828-103792.61976 kin. ener. [Kcal/mol] : 0.41401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17071 1.88144 36.47842 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16564.433 E(kin)=5223.666 temperature=299.052 | | Etotal =-21788.099 grad(E)=19.616 E(BOND)=1452.198 E(ANGL)=918.904 | | E(DIHE)=625.728 E(IMPR)=79.821 E(VDW )=1869.694 E(ELEC)=-26791.950 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=46.599 | | 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 805529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13301.280 E(kin)=4996.537 temperature=286.049 | | Etotal =-18297.817 grad(E)=27.494 E(BOND)=2306.477 E(ANGL)=1422.581 | | E(DIHE)=647.517 E(IMPR)=100.925 E(VDW )=1766.254 E(ELEC)=-25812.951 | | E(HARM)=1210.119 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=45.440 | | 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)=-14623.066 E(kin)=4702.172 temperature=269.197 | | Etotal =-19325.238 grad(E)=25.378 E(BOND)=2009.398 E(ANGL)=1281.563 | | E(DIHE)=638.913 E(IMPR)=87.891 E(VDW )=1866.043 E(ELEC)=-26286.340 | | E(HARM)=1017.687 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=49.160 | | 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)=1089.365 E(kin)=284.801 temperature=16.305 | | Etotal =933.638 grad(E)=1.743 E(BOND)=169.953 E(ANGL)=144.967 | | E(DIHE)=5.966 E(IMPR)=6.960 E(VDW )=132.619 E(ELEC)=385.750 | | E(HARM)=409.602 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=2.510 | | 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 805060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13617.796 E(kin)=5298.344 temperature=303.327 | | Etotal =-18916.140 grad(E)=27.361 E(BOND)=2141.270 E(ANGL)=1427.607 | | E(DIHE)=658.043 E(IMPR)=88.110 E(VDW )=1986.349 E(ELEC)=-26391.905 | | E(HARM)=1110.399 E(CDIH)=9.547 E(NCS )=0.000 E(NOE )=54.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13334.251 E(kin)=5302.632 temperature=303.573 | | Etotal =-18636.883 grad(E)=27.095 E(BOND)=2200.341 E(ANGL)=1410.798 | | E(DIHE)=657.617 E(IMPR)=97.777 E(VDW )=1860.348 E(ELEC)=-26056.816 | | E(HARM)=1134.109 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=46.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.575 E(kin)=144.456 temperature=8.270 | | Etotal =241.212 grad(E)=0.876 E(BOND)=108.412 E(ANGL)=72.083 | | E(DIHE)=3.592 E(IMPR)=4.912 E(VDW )=49.954 E(ELEC)=180.939 | | E(HARM)=33.318 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13978.658 E(kin)=5002.402 temperature=286.385 | | Etotal =-18981.061 grad(E)=26.236 E(BOND)=2104.869 E(ANGL)=1346.180 | | E(DIHE)=648.265 E(IMPR)=92.834 E(VDW )=1863.195 E(ELEC)=-26171.578 | | E(HARM)=1075.898 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=48.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1010.939 E(kin)=375.670 temperature=21.507 | | Etotal =763.800 grad(E)=1.625 E(BOND)=171.562 E(ANGL)=131.458 | | E(DIHE)=10.569 E(IMPR)=7.792 E(VDW )=100.248 E(ELEC)=322.399 | | E(HARM)=296.362 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=4.041 | | 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 806465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13341.125 E(kin)=5125.376 temperature=293.425 | | Etotal =-18466.501 grad(E)=27.586 E(BOND)=2250.017 E(ANGL)=1447.513 | | E(DIHE)=653.859 E(IMPR)=94.056 E(VDW )=1914.206 E(ELEC)=-26050.793 | | E(HARM)=1171.123 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=46.455 | | 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)=-13530.714 E(kin)=5189.002 temperature=297.068 | | Etotal =-18719.716 grad(E)=26.852 E(BOND)=2183.697 E(ANGL)=1398.440 | | E(DIHE)=658.075 E(IMPR)=88.819 E(VDW )=1927.704 E(ELEC)=-26167.408 | | E(HARM)=1134.944 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=46.360 | | 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)=98.085 E(kin)=111.515 temperature=6.384 | | Etotal =161.360 grad(E)=0.895 E(BOND)=111.934 E(ANGL)=64.804 | | E(DIHE)=1.385 E(IMPR)=3.134 E(VDW )=37.789 E(ELEC)=114.917 | | E(HARM)=30.467 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=4.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13829.344 E(kin)=5064.602 temperature=289.946 | | Etotal =-18893.946 grad(E)=26.441 E(BOND)=2131.145 E(ANGL)=1363.600 | | E(DIHE)=651.535 E(IMPR)=91.496 E(VDW )=1884.698 E(ELEC)=-26170.188 | | E(HARM)=1095.580 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=47.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=853.890 E(kin)=325.527 temperature=18.636 | | Etotal =642.482 grad(E)=1.453 E(BOND)=158.681 E(ANGL)=116.308 | | E(DIHE)=9.823 E(IMPR)=6.880 E(VDW )=90.003 E(ELEC)=271.477 | | E(HARM)=244.208 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=4.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13636.492 E(kin)=5523.439 temperature=316.214 | | Etotal =-19159.930 grad(E)=25.157 E(BOND)=1940.421 E(ANGL)=1266.831 | | E(DIHE)=641.311 E(IMPR)=95.630 E(VDW )=1915.850 E(ELEC)=-26153.979 | | E(HARM)=1071.414 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=51.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13474.027 E(kin)=5298.411 temperature=303.331 | | Etotal =-18772.438 grad(E)=26.864 E(BOND)=2160.914 E(ANGL)=1407.934 | | E(DIHE)=645.692 E(IMPR)=93.283 E(VDW )=1877.393 E(ELEC)=-26147.223 | | E(HARM)=1125.606 E(CDIH)=13.456 E(NCS )=0.000 E(NOE )=50.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.455 E(kin)=97.862 temperature=5.603 | | Etotal =134.337 grad(E)=0.795 E(BOND)=104.225 E(ANGL)=60.143 | | E(DIHE)=3.028 E(IMPR)=2.194 E(VDW )=21.303 E(ELEC)=106.069 | | E(HARM)=17.517 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=5.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13740.514 E(kin)=5123.054 temperature=293.292 | | Etotal =-18863.569 grad(E)=26.547 E(BOND)=2138.588 E(ANGL)=1374.684 | | E(DIHE)=650.075 E(IMPR)=91.943 E(VDW )=1882.872 E(ELEC)=-26164.447 | | E(HARM)=1103.087 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=48.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=756.562 E(kin)=303.513 temperature=17.376 | | Etotal =562.910 grad(E)=1.332 E(BOND)=147.535 E(ANGL)=106.857 | | E(DIHE)=9.004 E(IMPR)=6.108 E(VDW )=78.733 E(ELEC)=241.219 | | E(HARM)=212.071 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=4.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.16904 1.88125 36.47734 velocity [A/ps] : 0.03226 0.02455 0.00317 ang. mom. [amu A/ps] : 7136.27545 -74876.72070 39854.24480 kin. ener. [Kcal/mol] : 0.57881 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.16904 1.88125 36.47734 velocity [A/ps] : -0.07645 0.01740 0.01755 ang. mom. [amu A/ps] : 59169.02760 -51598.90931 -7757.37784 kin. ener. [Kcal/mol] : 2.26008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.16904 1.88125 36.47734 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13123.898 E(kin)=7107.446 temperature=406.898 | | Etotal =-20231.344 grad(E)=24.655 E(BOND)=1940.421 E(ANGL)=1266.831 | | E(DIHE)=641.311 E(IMPR)=95.630 E(VDW )=1915.850 E(ELEC)=-26153.979 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=51.607 | | 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 805299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9517.211 E(kin)=6750.943 temperature=386.488 | | Etotal =-16268.154 grad(E)=31.946 E(BOND)=2899.192 E(ANGL)=1845.067 | | E(DIHE)=652.827 E(IMPR)=118.419 E(VDW )=1784.148 E(ELEC)=-25238.141 | | E(HARM)=1609.885 E(CDIH)=11.536 E(NCS )=0.000 E(NOE )=48.913 | | 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)=-11080.970 E(kin)=6391.412 temperature=365.905 | | Etotal =-17472.382 grad(E)=29.712 E(BOND)=2510.275 E(ANGL)=1677.125 | | E(DIHE)=646.600 E(IMPR)=99.892 E(VDW )=1917.699 E(ELEC)=-25730.296 | | E(HARM)=1334.088 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=58.611 | | 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)=1226.163 E(kin)=308.540 temperature=17.664 | | Etotal =1105.016 grad(E)=1.760 E(BOND)=186.424 E(ANGL)=161.373 | | E(DIHE)=3.075 E(IMPR)=9.335 E(VDW )=122.132 E(ELEC)=421.603 | | E(HARM)=547.479 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=8.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9697.760 E(kin)=6929.290 temperature=396.698 | | Etotal =-16627.050 grad(E)=32.102 E(BOND)=2728.672 E(ANGL)=1910.662 | | E(DIHE)=658.394 E(IMPR)=111.225 E(VDW )=1957.214 E(ELEC)=-25545.776 | | E(HARM)=1484.882 E(CDIH)=14.170 E(NCS )=0.000 E(NOE )=53.509 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9525.124 E(kin)=7022.332 temperature=402.025 | | Etotal =-16547.456 grad(E)=31.504 E(BOND)=2738.149 E(ANGL)=1832.282 | | E(DIHE)=654.201 E(IMPR)=115.355 E(VDW )=1849.986 E(ELEC)=-25298.742 | | E(HARM)=1496.730 E(CDIH)=14.151 E(NCS )=0.000 E(NOE )=50.433 | | 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)=116.876 E(kin)=152.968 temperature=8.757 | | Etotal =198.450 grad(E)=1.027 E(BOND)=166.557 E(ANGL)=90.707 | | E(DIHE)=3.157 E(IMPR)=3.613 E(VDW )=57.400 E(ELEC)=196.209 | | E(HARM)=35.879 E(CDIH)=2.917 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10303.047 E(kin)=6706.872 temperature=383.965 | | Etotal =-17009.919 grad(E)=30.608 E(BOND)=2624.212 E(ANGL)=1754.703 | | E(DIHE)=650.401 E(IMPR)=107.623 E(VDW )=1883.843 E(ELEC)=-25514.519 | | E(HARM)=1415.409 E(CDIH)=13.886 E(NCS )=0.000 E(NOE )=54.522 | | 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 100 steps ----------------------- | E(kin)+E(total)=1167.789 E(kin)=398.513 temperature=22.815 | | Etotal =918.745 grad(E)=1.697 E(BOND)=210.307 E(ANGL)=152.161 | | E(DIHE)=4.915 E(IMPR)=10.482 E(VDW )=101.251 E(ELEC)=393.298 | | E(HARM)=396.388 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=8.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9643.808 E(kin)=6903.590 temperature=395.227 | | Etotal =-16547.398 grad(E)=31.267 E(BOND)=2621.126 E(ANGL)=1818.370 | | E(DIHE)=655.227 E(IMPR)=105.434 E(VDW )=1892.770 E(ELEC)=-25248.336 | | E(HARM)=1541.786 E(CDIH)=21.011 E(NCS )=0.000 E(NOE )=45.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9732.122 E(kin)=6975.490 temperature=399.343 | | Etotal =-16707.612 grad(E)=31.211 E(BOND)=2679.213 E(ANGL)=1796.474 | | E(DIHE)=649.440 E(IMPR)=102.970 E(VDW )=1921.708 E(ELEC)=-25422.331 | | E(HARM)=1500.523 E(CDIH)=12.975 E(NCS )=0.000 E(NOE )=51.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.144 E(kin)=107.074 temperature=6.130 | | Etotal =120.277 grad(E)=0.770 E(BOND)=130.707 E(ANGL)=77.444 | | E(DIHE)=3.774 E(IMPR)=2.686 E(VDW )=21.666 E(ELEC)=102.774 | | E(HARM)=26.899 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=3.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10112.739 E(kin)=6796.411 temperature=389.091 | | Etotal =-16909.150 grad(E)=30.809 E(BOND)=2642.546 E(ANGL)=1768.627 | | E(DIHE)=650.080 E(IMPR)=106.072 E(VDW )=1896.464 E(ELEC)=-25483.789 | | E(HARM)=1443.781 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=53.487 | | 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 150 steps ----------------------- | E(kin)+E(total)=991.080 E(kin)=354.586 temperature=20.300 | | Etotal =766.720 grad(E)=1.483 E(BOND)=189.349 E(ANGL)=133.500 | | E(DIHE)=4.589 E(IMPR)=8.970 E(VDW )=85.496 E(ELEC)=329.441 | | E(HARM)=326.497 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9915.135 E(kin)=7280.390 temperature=416.799 | | Etotal =-17195.525 grad(E)=29.788 E(BOND)=2459.610 E(ANGL)=1683.131 | | E(DIHE)=645.304 E(IMPR)=103.737 E(VDW )=1936.790 E(ELEC)=-25523.807 | | E(HARM)=1424.853 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=60.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9753.323 E(kin)=7041.713 temperature=403.134 | | Etotal =-16795.035 grad(E)=31.113 E(BOND)=2673.092 E(ANGL)=1805.548 | | E(DIHE)=648.699 E(IMPR)=110.177 E(VDW )=1947.777 E(ELEC)=-25535.675 | | E(HARM)=1484.782 E(CDIH)=14.298 E(NCS )=0.000 E(NOE )=56.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.264 E(kin)=98.557 temperature=5.642 | | Etotal =138.893 grad(E)=0.741 E(BOND)=148.271 E(ANGL)=69.581 | | E(DIHE)=3.150 E(IMPR)=5.897 E(VDW )=35.598 E(ELEC)=131.240 | | E(HARM)=47.253 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=6.425 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10022.885 E(kin)=6857.737 temperature=392.602 | | Etotal =-16880.621 grad(E)=30.885 E(BOND)=2650.182 E(ANGL)=1777.857 | | E(DIHE)=649.735 E(IMPR)=107.098 E(VDW )=1909.293 E(ELEC)=-25496.761 | | E(HARM)=1454.031 E(CDIH)=13.761 E(NCS )=0.000 E(NOE )=54.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=873.313 E(kin)=328.648 temperature=18.815 | | Etotal =669.447 grad(E)=1.343 E(BOND)=180.446 E(ANGL)=121.790 | | E(DIHE)=4.316 E(IMPR)=8.497 E(VDW )=79.327 E(ELEC)=293.614 | | E(HARM)=284.295 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=7.346 | | 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] : 2.17130 1.87798 36.47912 velocity [A/ps] : -0.03275 -0.00741 0.03305 ang. mom. [amu A/ps] :-189254.80468 46961.52835-146655.87372 kin. ener. [Kcal/mol] : 0.77714 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17130 1.87798 36.47912 velocity [A/ps] : 0.01090 -0.01261 0.02142 ang. mom. [amu A/ps] : -66784.97057 -22945.47577 -99250.41854 kin. ener. [Kcal/mol] : 0.25790 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17130 1.87798 36.47912 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9857.856 E(kin)=8762.522 temperature=501.650 | | Etotal =-18620.378 grad(E)=29.205 E(BOND)=2459.610 E(ANGL)=1683.131 | | E(DIHE)=645.304 E(IMPR)=103.737 E(VDW )=1936.790 E(ELEC)=-25523.807 | | E(HARM)=0.000 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=60.058 | | 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 805344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5677.651 E(kin)=8488.046 temperature=485.936 | | Etotal =-14165.698 grad(E)=35.823 E(BOND)=3402.680 E(ANGL)=2218.361 | | E(DIHE)=675.855 E(IMPR)=140.429 E(VDW )=1719.708 E(ELEC)=-24517.085 | | E(HARM)=2122.328 E(CDIH)=20.779 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7503.086 E(kin)=8042.824 temperature=460.447 | | Etotal =-15545.909 grad(E)=33.654 E(BOND)=3044.210 E(ANGL)=2079.144 | | E(DIHE)=654.652 E(IMPR)=119.404 E(VDW )=1878.502 E(ELEC)=-25040.619 | | E(HARM)=1637.296 E(CDIH)=18.005 E(NCS )=0.000 E(NOE )=63.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1401.420 E(kin)=317.975 temperature=18.204 | | Etotal =1260.712 grad(E)=1.592 E(BOND)=202.050 E(ANGL)=153.525 | | E(DIHE)=8.763 E(IMPR)=10.909 E(VDW )=156.627 E(ELEC)=399.529 | | E(HARM)=700.928 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=5.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5960.971 E(kin)=8815.119 temperature=504.661 | | Etotal =-14776.090 grad(E)=35.707 E(BOND)=3328.269 E(ANGL)=2268.605 | | E(DIHE)=682.056 E(IMPR)=123.262 E(VDW )=1858.851 E(ELEC)=-24868.320 | | E(HARM)=1770.301 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=51.626 | | 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)=-5669.653 E(kin)=8790.230 temperature=503.236 | | Etotal =-14459.883 grad(E)=35.565 E(BOND)=3312.407 E(ANGL)=2280.596 | | E(DIHE)=671.932 E(IMPR)=132.844 E(VDW )=1766.098 E(ELEC)=-24575.175 | | E(HARM)=1880.618 E(CDIH)=19.570 E(NCS )=0.000 E(NOE )=51.226 | | 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)=139.587 E(kin)=116.970 temperature=6.696 | | Etotal =214.755 grad(E)=0.497 E(BOND)=98.879 E(ANGL)=72.460 | | E(DIHE)=5.580 E(IMPR)=7.452 E(VDW )=47.717 E(ELEC)=120.667 | | E(HARM)=98.840 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=6.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6586.369 E(kin)=8416.527 temperature=481.842 | | Etotal =-15002.896 grad(E)=34.610 E(BOND)=3178.309 E(ANGL)=2179.870 | | E(DIHE)=663.292 E(IMPR)=126.124 E(VDW )=1822.300 E(ELEC)=-24807.897 | | E(HARM)=1758.957 E(CDIH)=18.788 E(NCS )=0.000 E(NOE )=57.361 | | 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 100 steps ----------------------- | E(kin)+E(total)=1353.551 E(kin)=443.902 temperature=25.413 | | Etotal =1054.809 grad(E)=1.518 E(BOND)=208.046 E(ANGL)=156.704 | | E(DIHE)=11.341 E(IMPR)=11.508 E(VDW )=128.698 E(ELEC)=375.835 | | E(HARM)=515.108 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=8.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5929.205 E(kin)=8636.111 temperature=494.413 | | Etotal =-14565.316 grad(E)=35.209 E(BOND)=3263.255 E(ANGL)=2252.622 | | E(DIHE)=665.282 E(IMPR)=122.220 E(VDW )=1961.761 E(ELEC)=-24697.202 | | E(HARM)=1790.427 E(CDIH)=18.757 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6004.043 E(kin)=8721.996 temperature=499.330 | | Etotal =-14726.039 grad(E)=35.189 E(BOND)=3261.690 E(ANGL)=2216.741 | | E(DIHE)=670.389 E(IMPR)=118.263 E(VDW )=1932.156 E(ELEC)=-24796.653 | | E(HARM)=1798.902 E(CDIH)=17.965 E(NCS )=0.000 E(NOE )=54.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.883 E(kin)=80.133 temperature=4.588 | | Etotal =91.783 grad(E)=0.473 E(BOND)=97.763 E(ANGL)=56.019 | | E(DIHE)=4.883 E(IMPR)=7.367 E(VDW )=25.668 E(ELEC)=71.447 | | E(HARM)=13.344 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=3.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6392.260 E(kin)=8518.350 temperature=487.671 | | Etotal =-14910.611 grad(E)=34.803 E(BOND)=3206.103 E(ANGL)=2192.161 | | E(DIHE)=665.658 E(IMPR)=123.504 E(VDW )=1858.919 E(ELEC)=-24804.149 | | E(HARM)=1772.272 E(CDIH)=18.513 E(NCS )=0.000 E(NOE )=56.410 | | 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 150 steps ----------------------- | E(kin)+E(total)=1138.920 E(kin)=392.737 temperature=22.484 | | Etotal =872.691 grad(E)=1.298 E(BOND)=183.266 E(ANGL)=133.112 | | E(DIHE)=10.241 E(IMPR)=10.959 E(VDW )=118.083 E(ELEC)=309.673 | | E(HARM)=421.076 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=7.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5964.369 E(kin)=8978.215 temperature=513.998 | | Etotal =-14942.584 grad(E)=34.292 E(BOND)=3111.748 E(ANGL)=2175.245 | | E(DIHE)=659.657 E(IMPR)=126.118 E(VDW )=1932.401 E(ELEC)=-24762.461 | | E(HARM)=1739.902 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=64.560 | | 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)=-5885.616 E(kin)=8748.224 temperature=500.831 | | Etotal =-14633.840 grad(E)=35.242 E(BOND)=3264.529 E(ANGL)=2263.259 | | E(DIHE)=668.686 E(IMPR)=122.835 E(VDW )=1904.564 E(ELEC)=-24758.361 | | E(HARM)=1823.285 E(CDIH)=19.323 E(NCS )=0.000 E(NOE )=58.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.186 E(kin)=80.357 temperature=4.600 | | Etotal =91.197 grad(E)=0.451 E(BOND)=94.761 E(ANGL)=41.161 | | E(DIHE)=4.029 E(IMPR)=2.463 E(VDW )=37.847 E(ELEC)=64.284 | | E(HARM)=31.791 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=5.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6265.599 E(kin)=8575.819 temperature=490.961 | | Etotal =-14841.418 grad(E)=34.912 E(BOND)=3220.709 E(ANGL)=2209.935 | | E(DIHE)=666.415 E(IMPR)=123.337 E(VDW )=1870.330 E(ELEC)=-24792.702 | | E(HARM)=1785.025 E(CDIH)=18.716 E(NCS )=0.000 E(NOE )=56.817 | | 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 200 steps ----------------------- | E(kin)+E(total)=1010.510 E(kin)=356.657 temperature=20.418 | | Etotal =766.573 grad(E)=1.162 E(BOND)=167.555 E(ANGL)=121.081 | | E(DIHE)=9.189 E(IMPR)=9.575 E(VDW )=105.861 E(ELEC)=270.831 | | E(HARM)=365.676 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=6.920 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.01521 -0.02142 -0.01069 ang. mom. [amu A/ps] : 9736.57296 58767.90026 83984.38279 kin. ener. [Kcal/mol] : 0.28159 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.05831 0.04829 0.05569 ang. mom. [amu A/ps] : 65587.05632 240679.58232 110674.34575 kin. ener. [Kcal/mol] : 3.09286 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/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 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 804241 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)=-6502.528 E(kin)=8860.644 temperature=507.267 | | Etotal =-15363.172 grad(E)=33.840 E(BOND)=3111.748 E(ANGL)=2175.245 | | E(DIHE)=1978.971 E(IMPR)=126.118 E(VDW )=1932.401 E(ELEC)=-24762.461 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=64.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5383.134 E(kin)=8576.310 temperature=490.989 | | Etotal =-13959.444 grad(E)=34.726 E(BOND)=3198.046 E(ANGL)=2370.696 | | E(DIHE)=1831.332 E(IMPR)=140.947 E(VDW )=1519.998 E(ELEC)=-23091.527 | | E(HARM)=0.000 E(CDIH)=14.371 E(NCS )=0.000 E(NOE )=56.694 | | 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)=-6026.653 E(kin)=8587.858 temperature=491.650 | | Etotal =-14614.511 grad(E)=34.337 E(BOND)=3131.744 E(ANGL)=2314.069 | | E(DIHE)=1887.482 E(IMPR)=139.008 E(VDW )=1889.532 E(ELEC)=-24060.558 | | E(HARM)=0.000 E(CDIH)=21.722 E(NCS )=0.000 E(NOE )=62.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=416.341 E(kin)=112.901 temperature=6.464 | | Etotal =452.040 grad(E)=0.493 E(BOND)=86.480 E(ANGL)=75.239 | | E(DIHE)=38.336 E(IMPR)=6.676 E(VDW )=206.358 E(ELEC)=562.680 | | E(HARM)=0.000 E(CDIH)=4.424 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 | ------------------------------------------------------------------------------- NBONDS: found 798601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4624.601 E(kin)=8642.924 temperature=494.803 | | Etotal =-13267.525 grad(E)=35.944 E(BOND)=3229.899 E(ANGL)=2530.491 | | E(DIHE)=1862.634 E(IMPR)=170.356 E(VDW )=749.598 E(ELEC)=-21882.492 | | E(HARM)=0.000 E(CDIH)=11.141 E(NCS )=0.000 E(NOE )=60.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4928.159 E(kin)=8645.654 temperature=494.959 | | Etotal =-13573.814 grad(E)=35.350 E(BOND)=3219.076 E(ANGL)=2482.151 | | E(DIHE)=1852.572 E(IMPR)=159.317 E(VDW )=1054.421 E(ELEC)=-22426.090 | | E(HARM)=0.000 E(CDIH)=19.772 E(NCS )=0.000 E(NOE )=64.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.128 E(kin)=79.373 temperature=4.544 | | Etotal =190.900 grad(E)=0.465 E(BOND)=85.095 E(ANGL)=62.262 | | E(DIHE)=7.170 E(IMPR)=13.600 E(VDW )=242.383 E(ELEC)=359.899 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=6.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5477.406 E(kin)=8616.756 temperature=493.305 | | Etotal =-14094.162 grad(E)=34.844 E(BOND)=3175.410 E(ANGL)=2398.110 | | E(DIHE)=1870.027 E(IMPR)=149.163 E(VDW )=1471.976 E(ELEC)=-23243.324 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=63.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=639.351 E(kin)=101.777 temperature=5.827 | | Etotal =625.423 grad(E)=0.698 E(BOND)=96.263 E(ANGL)=108.773 | | E(DIHE)=32.638 E(IMPR)=14.761 E(VDW )=474.362 E(ELEC)=943.896 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=5.845 | | 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 789122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4183.708 E(kin)=8705.195 temperature=498.368 | | Etotal =-12888.903 grad(E)=36.214 E(BOND)=3210.550 E(ANGL)=2677.347 | | E(DIHE)=1861.082 E(IMPR)=172.844 E(VDW )=486.647 E(ELEC)=-21376.643 | | E(HARM)=0.000 E(CDIH)=21.992 E(NCS )=0.000 E(NOE )=57.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4394.960 E(kin)=8681.831 temperature=497.030 | | Etotal =-13076.791 grad(E)=35.809 E(BOND)=3257.767 E(ANGL)=2617.997 | | E(DIHE)=1859.800 E(IMPR)=167.826 E(VDW )=584.778 E(ELEC)=-21652.364 | | E(HARM)=0.000 E(CDIH)=21.102 E(NCS )=0.000 E(NOE )=66.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.922 E(kin)=61.881 temperature=3.543 | | Etotal =138.503 grad(E)=0.325 E(BOND)=71.852 E(ANGL)=57.275 | | E(DIHE)=8.253 E(IMPR)=8.315 E(VDW )=64.007 E(ELEC)=178.509 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=8.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5116.591 E(kin)=8638.448 temperature=494.547 | | Etotal =-13755.039 grad(E)=35.165 E(BOND)=3202.862 E(ANGL)=2471.405 | | E(DIHE)=1866.618 E(IMPR)=155.384 E(VDW )=1176.243 E(ELEC)=-22713.004 | | E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=64.586 | | 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 150 steps ----------------------- | E(kin)+E(total)=733.777 E(kin)=95.515 temperature=5.468 | | Etotal =705.105 grad(E)=0.753 E(BOND)=96.984 E(ANGL)=140.448 | | E(DIHE)=27.497 E(IMPR)=15.675 E(VDW )=571.222 E(ELEC)=1080.306 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4007.310 E(kin)=8723.630 temperature=499.423 | | Etotal =-12730.940 grad(E)=36.064 E(BOND)=3250.221 E(ANGL)=2637.943 | | E(DIHE)=1856.131 E(IMPR)=163.421 E(VDW )=478.800 E(ELEC)=-21210.189 | | E(HARM)=0.000 E(CDIH)=19.536 E(NCS )=0.000 E(NOE )=73.197 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4060.230 E(kin)=8713.747 temperature=498.857 | | Etotal =-12773.977 grad(E)=36.069 E(BOND)=3298.792 E(ANGL)=2638.592 | | E(DIHE)=1874.497 E(IMPR)=170.011 E(VDW )=520.095 E(ELEC)=-21360.126 | | E(HARM)=0.000 E(CDIH)=19.634 E(NCS )=0.000 E(NOE )=64.529 | | 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)=63.297 E(kin)=62.462 temperature=3.576 | | Etotal =77.711 grad(E)=0.355 E(BOND)=72.790 E(ANGL)=40.524 | | E(DIHE)=8.079 E(IMPR)=5.097 E(VDW )=27.224 E(ELEC)=88.830 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=7.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4852.501 E(kin)=8657.273 temperature=495.624 | | Etotal =-13509.773 grad(E)=35.391 E(BOND)=3226.845 E(ANGL)=2513.202 | | E(DIHE)=1868.588 E(IMPR)=159.041 E(VDW )=1012.206 E(ELEC)=-22374.784 | | E(HARM)=0.000 E(CDIH)=20.558 E(NCS )=0.000 E(NOE )=64.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=783.616 E(kin)=94.238 temperature=5.395 | | Etotal =744.886 grad(E)=0.781 E(BOND)=100.521 E(ANGL)=142.988 | | E(DIHE)=24.393 E(IMPR)=15.195 E(VDW )=570.640 E(ELEC)=1104.737 | | E(HARM)=0.000 E(CDIH)=5.733 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 | ------------------------------------------------------------------------------- NBONDS: found 767876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3996.146 E(kin)=8676.983 temperature=496.753 | | Etotal =-12673.129 grad(E)=36.155 E(BOND)=3376.812 E(ANGL)=2582.793 | | E(DIHE)=1828.254 E(IMPR)=176.947 E(VDW )=550.954 E(ELEC)=-21270.986 | | E(HARM)=0.000 E(CDIH)=18.553 E(NCS )=0.000 E(NOE )=63.543 | | 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)=-3982.790 E(kin)=8730.713 temperature=499.829 | | Etotal =-12713.504 grad(E)=36.141 E(BOND)=3322.104 E(ANGL)=2621.662 | | E(DIHE)=1833.678 E(IMPR)=175.298 E(VDW )=516.763 E(ELEC)=-21280.433 | | E(HARM)=0.000 E(CDIH)=20.819 E(NCS )=0.000 E(NOE )=76.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.559 E(kin)=51.794 temperature=2.965 | | Etotal =50.247 grad(E)=0.247 E(BOND)=64.894 E(ANGL)=42.370 | | E(DIHE)=15.559 E(IMPR)=8.419 E(VDW )=27.760 E(ELEC)=58.726 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4678.559 E(kin)=8671.961 temperature=496.465 | | Etotal =-13350.519 grad(E)=35.541 E(BOND)=3245.897 E(ANGL)=2534.894 | | E(DIHE)=1861.606 E(IMPR)=162.292 E(VDW )=913.118 E(ELEC)=-22155.914 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=66.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=782.502 E(kin)=92.218 temperature=5.279 | | Etotal =738.807 grad(E)=0.768 E(BOND)=101.871 E(ANGL)=136.374 | | E(DIHE)=26.822 E(IMPR)=15.530 E(VDW )=547.661 E(ELEC)=1081.047 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=8.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3934.820 E(kin)=8752.643 temperature=501.084 | | Etotal =-12687.464 grad(E)=35.769 E(BOND)=3339.848 E(ANGL)=2599.317 | | E(DIHE)=1844.229 E(IMPR)=178.850 E(VDW )=532.315 E(ELEC)=-21282.041 | | E(HARM)=0.000 E(CDIH)=24.618 E(NCS )=0.000 E(NOE )=75.401 | | 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)=-3946.381 E(kin)=8726.668 temperature=499.597 | | Etotal =-12673.049 grad(E)=36.087 E(BOND)=3298.937 E(ANGL)=2640.042 | | E(DIHE)=1820.388 E(IMPR)=178.450 E(VDW )=559.053 E(ELEC)=-21274.693 | | E(HARM)=0.000 E(CDIH)=25.798 E(NCS )=0.000 E(NOE )=78.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.903 E(kin)=56.153 temperature=3.215 | | Etotal =54.021 grad(E)=0.257 E(BOND)=73.393 E(ANGL)=31.877 | | E(DIHE)=11.165 E(IMPR)=6.240 E(VDW )=29.816 E(ELEC)=52.291 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=11.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4556.529 E(kin)=8681.079 temperature=496.987 | | Etotal =-13237.608 grad(E)=35.632 E(BOND)=3254.737 E(ANGL)=2552.419 | | E(DIHE)=1854.736 E(IMPR)=164.985 E(VDW )=854.107 E(ELEC)=-22009.044 | | E(HARM)=0.000 E(CDIH)=21.475 E(NCS )=0.000 E(NOE )=68.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=764.701 E(kin)=89.599 temperature=5.130 | | Etotal =720.483 grad(E)=0.737 E(BOND)=99.683 E(ANGL)=131.161 | | E(DIHE)=29.262 E(IMPR)=15.612 E(VDW )=517.207 E(ELEC)=1040.286 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=9.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3876.749 E(kin)=8709.174 temperature=498.596 | | Etotal =-12585.923 grad(E)=36.332 E(BOND)=3435.172 E(ANGL)=2595.990 | | E(DIHE)=1825.450 E(IMPR)=185.764 E(VDW )=560.786 E(ELEC)=-21275.625 | | E(HARM)=0.000 E(CDIH)=20.266 E(NCS )=0.000 E(NOE )=66.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3894.086 E(kin)=8727.725 temperature=499.658 | | Etotal =-12621.811 grad(E)=36.101 E(BOND)=3296.841 E(ANGL)=2626.324 | | E(DIHE)=1854.793 E(IMPR)=176.193 E(VDW )=560.750 E(ELEC)=-21226.338 | | E(HARM)=0.000 E(CDIH)=24.226 E(NCS )=0.000 E(NOE )=65.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.754 E(kin)=45.154 temperature=2.585 | | Etotal =61.097 grad(E)=0.152 E(BOND)=61.493 E(ANGL)=46.571 | | E(DIHE)=11.514 E(IMPR)=8.977 E(VDW )=23.043 E(ELEC)=47.978 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=9.390 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4461.894 E(kin)=8687.742 temperature=497.369 | | Etotal =-13149.637 grad(E)=35.699 E(BOND)=3260.752 E(ANGL)=2562.977 | | E(DIHE)=1854.744 E(IMPR)=166.586 E(VDW )=812.199 E(ELEC)=-21897.229 | | E(HARM)=0.000 E(CDIH)=21.868 E(NCS )=0.000 E(NOE )=68.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=745.177 E(kin)=86.249 temperature=4.938 | | Etotal =701.360 grad(E)=0.704 E(BOND)=96.304 E(ANGL)=125.396 | | E(DIHE)=27.439 E(IMPR)=15.356 E(VDW )=489.798 E(ELEC)=1001.469 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=9.926 | | 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 746870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3776.937 E(kin)=8742.231 temperature=500.488 | | Etotal =-12519.168 grad(E)=36.036 E(BOND)=3390.877 E(ANGL)=2622.111 | | E(DIHE)=1842.169 E(IMPR)=179.664 E(VDW )=557.648 E(ELEC)=-21195.818 | | E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=70.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3836.495 E(kin)=8720.815 temperature=499.262 | | Etotal =-12557.309 grad(E)=36.202 E(BOND)=3301.033 E(ANGL)=2612.311 | | E(DIHE)=1838.819 E(IMPR)=181.760 E(VDW )=562.239 E(ELEC)=-21151.824 | | E(HARM)=0.000 E(CDIH)=21.322 E(NCS )=0.000 E(NOE )=77.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.512 E(kin)=60.324 temperature=3.454 | | Etotal =65.359 grad(E)=0.177 E(BOND)=57.770 E(ANGL)=37.676 | | E(DIHE)=10.159 E(IMPR)=4.732 E(VDW )=10.856 E(ELEC)=55.141 | | E(HARM)=0.000 E(CDIH)=4.276 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 400 steps ----------------------------- | E(kin)+E(total)=-4383.719 E(kin)=8691.876 temperature=497.605 | | Etotal =-13075.596 grad(E)=35.762 E(BOND)=3265.787 E(ANGL)=2569.144 | | E(DIHE)=1852.754 E(IMPR)=168.483 E(VDW )=780.954 E(ELEC)=-21804.053 | | E(HARM)=0.000 E(CDIH)=21.799 E(NCS )=0.000 E(NOE )=69.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=727.191 E(kin)=84.164 temperature=4.818 | | Etotal =685.073 grad(E)=0.683 E(BOND)=93.326 E(ANGL)=119.173 | | E(DIHE)=26.446 E(IMPR)=15.307 E(VDW )=465.578 E(ELEC)=968.878 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=10.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3615.665 E(kin)=8675.098 temperature=496.645 | | Etotal =-12290.763 grad(E)=36.352 E(BOND)=3514.277 E(ANGL)=2696.874 | | E(DIHE)=1838.628 E(IMPR)=186.823 E(VDW )=526.087 E(ELEC)=-21135.039 | | E(HARM)=0.000 E(CDIH)=21.015 E(NCS )=0.000 E(NOE )=60.572 | | 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)=-3722.949 E(kin)=8712.486 temperature=498.785 | | Etotal =-12435.435 grad(E)=36.308 E(BOND)=3325.964 E(ANGL)=2676.934 | | E(DIHE)=1838.331 E(IMPR)=185.848 E(VDW )=528.221 E(ELEC)=-21076.728 | | E(HARM)=0.000 E(CDIH)=20.069 E(NCS )=0.000 E(NOE )=65.927 | | 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)=42.513 E(kin)=51.699 temperature=2.960 | | Etotal =73.556 grad(E)=0.175 E(BOND)=65.529 E(ANGL)=54.556 | | E(DIHE)=5.926 E(IMPR)=4.861 E(VDW )=40.285 E(ELEC)=58.434 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=10.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4310.300 E(kin)=8694.166 temperature=497.736 | | Etotal =-13004.467 grad(E)=35.823 E(BOND)=3272.473 E(ANGL)=2581.120 | | E(DIHE)=1851.151 E(IMPR)=170.412 E(VDW )=752.872 E(ELEC)=-21723.239 | | E(HARM)=0.000 E(CDIH)=21.607 E(NCS )=0.000 E(NOE )=69.136 | | 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 450 steps ----------------------- | E(kin)+E(total)=716.501 E(kin)=81.458 temperature=4.663 | | Etotal =676.945 grad(E)=0.668 E(BOND)=92.611 E(ANGL)=118.754 | | E(DIHE)=25.419 E(IMPR)=15.514 E(VDW )=446.281 E(ELEC)=941.833 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=10.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3584.679 E(kin)=8752.548 temperature=501.079 | | Etotal =-12337.227 grad(E)=36.063 E(BOND)=3363.386 E(ANGL)=2652.856 | | E(DIHE)=1819.046 E(IMPR)=197.206 E(VDW )=493.775 E(ELEC)=-20954.117 | | E(HARM)=0.000 E(CDIH)=24.507 E(NCS )=0.000 E(NOE )=66.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3647.012 E(kin)=8731.453 temperature=499.871 | | Etotal =-12378.465 grad(E)=36.362 E(BOND)=3331.443 E(ANGL)=2678.405 | | E(DIHE)=1839.669 E(IMPR)=181.617 E(VDW )=557.097 E(ELEC)=-21057.818 | | E(HARM)=0.000 E(CDIH)=20.337 E(NCS )=0.000 E(NOE )=70.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.274 E(kin)=55.615 temperature=3.184 | | Etotal =62.081 grad(E)=0.261 E(BOND)=71.738 E(ANGL)=37.911 | | E(DIHE)=9.907 E(IMPR)=8.625 E(VDW )=36.362 E(ELEC)=94.121 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=5.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4243.972 E(kin)=8697.895 temperature=497.950 | | Etotal =-12941.867 grad(E)=35.876 E(BOND)=3278.370 E(ANGL)=2590.849 | | E(DIHE)=1850.003 E(IMPR)=171.533 E(VDW )=733.295 E(ELEC)=-21656.697 | | E(HARM)=0.000 E(CDIH)=21.480 E(NCS )=0.000 E(NOE )=69.301 | | 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 500 steps ----------------------- | E(kin)+E(total)=708.320 E(kin)=80.039 temperature=4.582 | | Etotal =669.390 grad(E)=0.660 E(BOND)=92.448 E(ANGL)=116.995 | | E(DIHE)=24.560 E(IMPR)=15.341 E(VDW )=427.589 E(ELEC)=916.013 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=9.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3565.125 E(kin)=8681.937 temperature=497.036 | | Etotal =-12247.062 grad(E)=36.158 E(BOND)=3419.974 E(ANGL)=2675.400 | | E(DIHE)=1828.792 E(IMPR)=186.646 E(VDW )=530.694 E(ELEC)=-20975.030 | | E(HARM)=0.000 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=72.135 | | 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)=-3592.299 E(kin)=8729.398 temperature=499.753 | | Etotal =-12321.697 grad(E)=36.390 E(BOND)=3335.989 E(ANGL)=2687.644 | | E(DIHE)=1833.594 E(IMPR)=196.984 E(VDW )=508.486 E(ELEC)=-20970.001 | | E(HARM)=0.000 E(CDIH)=18.819 E(NCS )=0.000 E(NOE )=66.788 | | 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)=20.050 E(kin)=54.051 temperature=3.094 | | Etotal =57.718 grad(E)=0.270 E(BOND)=56.910 E(ANGL)=40.122 | | E(DIHE)=7.618 E(IMPR)=9.664 E(VDW )=17.936 E(ELEC)=52.877 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=9.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4184.729 E(kin)=8700.759 temperature=498.114 | | Etotal =-12885.488 grad(E)=35.923 E(BOND)=3283.608 E(ANGL)=2599.648 | | E(DIHE)=1848.511 E(IMPR)=173.846 E(VDW )=712.858 E(ELEC)=-21594.270 | | E(HARM)=0.000 E(CDIH)=21.238 E(NCS )=0.000 E(NOE )=69.073 | | 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 550 steps ----------------------- | E(kin)+E(total)=700.886 E(kin)=78.559 temperature=4.497 | | Etotal =662.901 grad(E)=0.651 E(BOND)=91.315 E(ANGL)=115.603 | | E(DIHE)=23.998 E(IMPR)=16.613 E(VDW )=412.816 E(ELEC)=895.559 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=9.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3614.536 E(kin)=8802.364 temperature=503.931 | | Etotal =-12416.900 grad(E)=36.058 E(BOND)=3333.008 E(ANGL)=2626.650 | | E(DIHE)=1820.716 E(IMPR)=192.324 E(VDW )=559.619 E(ELEC)=-21034.951 | | E(HARM)=0.000 E(CDIH)=18.349 E(NCS )=0.000 E(NOE )=67.383 | | 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)=-3575.738 E(kin)=8743.403 temperature=500.555 | | Etotal =-12319.141 grad(E)=36.363 E(BOND)=3334.364 E(ANGL)=2668.618 | | E(DIHE)=1826.952 E(IMPR)=190.573 E(VDW )=534.052 E(ELEC)=-20968.243 | | E(HARM)=0.000 E(CDIH)=19.394 E(NCS )=0.000 E(NOE )=75.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.662 E(kin)=53.249 temperature=3.048 | | Etotal =58.321 grad(E)=0.341 E(BOND)=61.849 E(ANGL)=43.140 | | E(DIHE)=13.275 E(IMPR)=3.718 E(VDW )=20.612 E(ELEC)=62.589 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=5.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4133.979 E(kin)=8704.313 temperature=498.317 | | Etotal =-12838.292 grad(E)=35.960 E(BOND)=3287.838 E(ANGL)=2605.396 | | E(DIHE)=1846.715 E(IMPR)=175.240 E(VDW )=697.957 E(ELEC)=-21542.101 | | E(HARM)=0.000 E(CDIH)=21.085 E(NCS )=0.000 E(NOE )=69.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=691.865 E(kin)=77.669 temperature=4.446 | | Etotal =653.913 grad(E)=0.643 E(BOND)=90.328 E(ANGL)=112.999 | | E(DIHE)=24.044 E(IMPR)=16.598 E(VDW )=398.363 E(ELEC)=874.902 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=9.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3642.236 E(kin)=8680.088 temperature=496.930 | | Etotal =-12322.324 grad(E)=36.643 E(BOND)=3333.590 E(ANGL)=2697.728 | | E(DIHE)=1836.599 E(IMPR)=183.853 E(VDW )=664.867 E(ELEC)=-21112.086 | | E(HARM)=0.000 E(CDIH)=18.640 E(NCS )=0.000 E(NOE )=54.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.894 E(kin)=8736.983 temperature=500.188 | | Etotal =-12407.877 grad(E)=36.215 E(BOND)=3312.925 E(ANGL)=2649.852 | | E(DIHE)=1846.857 E(IMPR)=188.889 E(VDW )=669.553 E(ELEC)=-21165.624 | | E(HARM)=0.000 E(CDIH)=22.562 E(NCS )=0.000 E(NOE )=67.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.620 E(kin)=49.042 temperature=2.808 | | Etotal =52.600 grad(E)=0.324 E(BOND)=49.308 E(ANGL)=43.224 | | E(DIHE)=8.967 E(IMPR)=7.535 E(VDW )=51.592 E(ELEC)=77.445 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=7.120 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4098.357 E(kin)=8706.826 temperature=498.461 | | Etotal =-12805.183 grad(E)=35.979 E(BOND)=3289.768 E(ANGL)=2608.815 | | E(DIHE)=1846.726 E(IMPR)=176.290 E(VDW )=695.772 E(ELEC)=-21513.142 | | E(HARM)=0.000 E(CDIH)=21.198 E(NCS )=0.000 E(NOE )=69.389 | | 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 650 steps ----------------------- | E(kin)+E(total)=676.111 E(kin)=76.349 temperature=4.371 | | Etotal =638.809 grad(E)=0.628 E(BOND)=88.109 E(ANGL)=109.867 | | E(DIHE)=23.234 E(IMPR)=16.490 E(VDW )=383.077 E(ELEC)=846.817 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=9.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3524.341 E(kin)=8711.834 temperature=498.748 | | Etotal =-12236.175 grad(E)=36.264 E(BOND)=3281.721 E(ANGL)=2674.074 | | E(DIHE)=1821.159 E(IMPR)=204.320 E(VDW )=562.868 E(ELEC)=-20881.242 | | E(HARM)=0.000 E(CDIH)=23.407 E(NCS )=0.000 E(NOE )=77.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3573.369 E(kin)=8718.636 temperature=499.137 | | Etotal =-12292.005 grad(E)=36.286 E(BOND)=3307.806 E(ANGL)=2639.612 | | E(DIHE)=1835.002 E(IMPR)=186.364 E(VDW )=606.976 E(ELEC)=-20959.326 | | E(HARM)=0.000 E(CDIH)=22.090 E(NCS )=0.000 E(NOE )=69.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.336 E(kin)=45.634 temperature=2.613 | | Etotal =52.799 grad(E)=0.211 E(BOND)=61.143 E(ANGL)=42.530 | | E(DIHE)=5.023 E(IMPR)=8.921 E(VDW )=26.390 E(ELEC)=46.701 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=5.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4060.858 E(kin)=8707.669 temperature=498.510 | | Etotal =-12768.528 grad(E)=36.001 E(BOND)=3291.056 E(ANGL)=2611.015 | | E(DIHE)=1845.888 E(IMPR)=177.010 E(VDW )=689.430 E(ELEC)=-21473.583 | | E(HARM)=0.000 E(CDIH)=21.262 E(NCS )=0.000 E(NOE )=69.395 | | 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 700 steps ----------------------- | E(kin)+E(total)=665.461 E(kin)=74.638 temperature=4.273 | | Etotal =629.758 grad(E)=0.613 E(BOND)=86.587 E(ANGL)=106.774 | | E(DIHE)=22.631 E(IMPR)=16.276 E(VDW )=369.917 E(ELEC)=828.478 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=9.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3538.531 E(kin)=8814.565 temperature=504.629 | | Etotal =-12353.097 grad(E)=35.825 E(BOND)=3258.470 E(ANGL)=2724.420 | | E(DIHE)=1822.438 E(IMPR)=191.098 E(VDW )=580.490 E(ELEC)=-21025.894 | | E(HARM)=0.000 E(CDIH)=18.847 E(NCS )=0.000 E(NOE )=77.035 | | 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)=-3503.094 E(kin)=8737.521 temperature=500.218 | | Etotal =-12240.615 grad(E)=36.313 E(BOND)=3317.546 E(ANGL)=2712.121 | | E(DIHE)=1823.804 E(IMPR)=190.233 E(VDW )=545.147 E(ELEC)=-20919.707 | | E(HARM)=0.000 E(CDIH)=19.582 E(NCS )=0.000 E(NOE )=70.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.376 E(kin)=56.949 temperature=3.260 | | Etotal =73.034 grad(E)=0.237 E(BOND)=54.352 E(ANGL)=50.378 | | E(DIHE)=6.507 E(IMPR)=5.424 E(VDW )=15.573 E(ELEC)=80.209 | | E(HARM)=0.000 E(CDIH)=6.721 E(NCS )=0.000 E(NOE )=5.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4023.674 E(kin)=8709.659 temperature=498.623 | | Etotal =-12733.333 grad(E)=36.022 E(BOND)=3292.822 E(ANGL)=2617.756 | | E(DIHE)=1844.416 E(IMPR)=177.891 E(VDW )=679.811 E(ELEC)=-21436.658 | | E(HARM)=0.000 E(CDIH)=21.150 E(NCS )=0.000 E(NOE )=69.479 | | 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 750 steps ----------------------- | E(kin)+E(total)=657.903 E(kin)=73.967 temperature=4.235 | | Etotal =622.777 grad(E)=0.600 E(BOND)=85.077 E(ANGL)=106.985 | | E(DIHE)=22.610 E(IMPR)=16.127 E(VDW )=359.204 E(ELEC)=812.487 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=9.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3448.800 E(kin)=8724.378 temperature=499.466 | | Etotal =-12173.178 grad(E)=36.510 E(BOND)=3345.018 E(ANGL)=2719.382 | | E(DIHE)=1830.759 E(IMPR)=188.510 E(VDW )=705.984 E(ELEC)=-21030.625 | | E(HARM)=0.000 E(CDIH)=16.407 E(NCS )=0.000 E(NOE )=51.388 | | 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)=-3495.304 E(kin)=8722.301 temperature=499.347 | | Etotal =-12217.606 grad(E)=36.287 E(BOND)=3306.757 E(ANGL)=2727.206 | | E(DIHE)=1823.467 E(IMPR)=196.280 E(VDW )=634.001 E(ELEC)=-20994.120 | | E(HARM)=0.000 E(CDIH)=21.763 E(NCS )=0.000 E(NOE )=67.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.447 E(kin)=45.002 temperature=2.576 | | Etotal =52.355 grad(E)=0.259 E(BOND)=63.370 E(ANGL)=39.586 | | E(DIHE)=10.905 E(IMPR)=6.158 E(VDW )=56.358 E(ELEC)=78.667 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=7.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3990.651 E(kin)=8710.450 temperature=498.669 | | Etotal =-12701.100 grad(E)=36.039 E(BOND)=3293.693 E(ANGL)=2624.596 | | E(DIHE)=1843.107 E(IMPR)=179.041 E(VDW )=676.948 E(ELEC)=-21409.000 | | E(HARM)=0.000 E(CDIH)=21.188 E(NCS )=0.000 E(NOE )=69.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=649.769 E(kin)=72.561 temperature=4.154 | | Etotal =615.928 grad(E)=0.588 E(BOND)=83.953 E(ANGL)=107.379 | | E(DIHE)=22.636 E(IMPR)=16.310 E(VDW )=348.260 E(ELEC)=794.190 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=9.125 | | 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 742050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3514.426 E(kin)=8723.439 temperature=499.412 | | Etotal =-12237.865 grad(E)=36.632 E(BOND)=3258.467 E(ANGL)=2675.751 | | E(DIHE)=1815.763 E(IMPR)=180.959 E(VDW )=676.975 E(ELEC)=-20953.120 | | E(HARM)=0.000 E(CDIH)=23.451 E(NCS )=0.000 E(NOE )=83.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3515.187 E(kin)=8741.784 temperature=500.463 | | Etotal =-12256.971 grad(E)=36.294 E(BOND)=3306.244 E(ANGL)=2665.976 | | E(DIHE)=1825.237 E(IMPR)=181.113 E(VDW )=618.685 E(ELEC)=-20949.319 | | E(HARM)=0.000 E(CDIH)=20.939 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.980 E(kin)=56.546 temperature=3.237 | | Etotal =52.766 grad(E)=0.192 E(BOND)=67.947 E(ANGL)=50.931 | | E(DIHE)=9.125 E(IMPR)=8.186 E(VDW )=32.082 E(ELEC)=47.138 | | E(HARM)=0.000 E(CDIH)=7.065 E(NCS )=0.000 E(NOE )=11.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3962.682 E(kin)=8712.293 temperature=498.774 | | Etotal =-12674.975 grad(E)=36.054 E(BOND)=3294.431 E(ANGL)=2627.030 | | E(DIHE)=1842.055 E(IMPR)=179.163 E(VDW )=673.520 E(ELEC)=-21381.960 | | E(HARM)=0.000 E(CDIH)=21.174 E(NCS )=0.000 E(NOE )=69.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=640.252 E(kin)=72.096 temperature=4.127 | | Etotal =606.742 grad(E)=0.576 E(BOND)=83.149 E(ANGL)=105.354 | | E(DIHE)=22.468 E(IMPR)=15.954 E(VDW )=338.229 E(ELEC)=778.117 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=9.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3459.582 E(kin)=8682.088 temperature=497.045 | | Etotal =-12141.670 grad(E)=36.666 E(BOND)=3292.056 E(ANGL)=2698.998 | | E(DIHE)=1838.280 E(IMPR)=182.878 E(VDW )=543.688 E(ELEC)=-20797.051 | | E(HARM)=0.000 E(CDIH)=25.786 E(NCS )=0.000 E(NOE )=73.694 | | 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)=-3545.058 E(kin)=8726.239 temperature=499.573 | | Etotal =-12271.297 grad(E)=36.296 E(BOND)=3307.375 E(ANGL)=2679.257 | | E(DIHE)=1818.962 E(IMPR)=185.451 E(VDW )=602.940 E(ELEC)=-20954.656 | | E(HARM)=0.000 E(CDIH)=21.774 E(NCS )=0.000 E(NOE )=67.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.263 E(kin)=53.967 temperature=3.090 | | Etotal =67.013 grad(E)=0.331 E(BOND)=58.718 E(ANGL)=48.999 | | E(DIHE)=7.690 E(IMPR)=4.683 E(VDW )=69.068 E(ELEC)=83.439 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=7.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3939.481 E(kin)=8713.068 temperature=498.819 | | Etotal =-12652.549 grad(E)=36.067 E(BOND)=3295.151 E(ANGL)=2629.932 | | E(DIHE)=1840.772 E(IMPR)=179.512 E(VDW )=669.599 E(ELEC)=-21358.220 | | E(HARM)=0.000 E(CDIH)=21.207 E(NCS )=0.000 E(NOE )=69.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=629.557 E(kin)=71.281 temperature=4.081 | | Etotal =597.062 grad(E)=0.568 E(BOND)=82.037 E(ANGL)=103.727 | | E(DIHE)=22.540 E(IMPR)=15.611 E(VDW )=329.500 E(ELEC)=762.755 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=9.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3596.493 E(kin)=8740.625 temperature=500.396 | | Etotal =-12337.118 grad(E)=36.221 E(BOND)=3197.605 E(ANGL)=2632.823 | | E(DIHE)=1827.503 E(IMPR)=193.439 E(VDW )=569.802 E(ELEC)=-20858.766 | | E(HARM)=0.000 E(CDIH)=28.523 E(NCS )=0.000 E(NOE )=71.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3554.340 E(kin)=8751.982 temperature=501.046 | | Etotal =-12306.321 grad(E)=36.297 E(BOND)=3302.295 E(ANGL)=2683.966 | | E(DIHE)=1822.266 E(IMPR)=182.940 E(VDW )=580.003 E(ELEC)=-20967.559 | | E(HARM)=0.000 E(CDIH)=22.542 E(NCS )=0.000 E(NOE )=67.226 | | 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)=49.403 E(kin)=61.597 temperature=3.526 | | Etotal =71.309 grad(E)=0.376 E(BOND)=77.706 E(ANGL)=47.715 | | E(DIHE)=11.531 E(IMPR)=4.942 E(VDW )=39.683 E(ELEC)=87.098 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=4.755 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3919.210 E(kin)=8715.116 temperature=498.936 | | Etotal =-12634.326 grad(E)=36.079 E(BOND)=3295.527 E(ANGL)=2632.776 | | E(DIHE)=1839.798 E(IMPR)=179.692 E(VDW )=664.884 E(ELEC)=-21337.659 | | E(HARM)=0.000 E(CDIH)=21.277 E(NCS )=0.000 E(NOE )=69.379 | | 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 950 steps ----------------------- | E(kin)+E(total)=618.875 E(kin)=71.336 temperature=4.084 | | Etotal =586.486 grad(E)=0.561 E(BOND)=81.830 E(ANGL)=102.266 | | E(DIHE)=22.481 E(IMPR)=15.256 E(VDW )=321.464 E(ELEC)=747.786 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=9.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3540.091 E(kin)=8718.461 temperature=499.127 | | Etotal =-12258.551 grad(E)=35.912 E(BOND)=3208.470 E(ANGL)=2694.730 | | E(DIHE)=1845.549 E(IMPR)=208.843 E(VDW )=585.739 E(ELEC)=-20883.829 | | E(HARM)=0.000 E(CDIH)=16.207 E(NCS )=0.000 E(NOE )=65.740 | | 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)=-3573.046 E(kin)=8724.705 temperature=499.485 | | Etotal =-12297.751 grad(E)=36.205 E(BOND)=3293.144 E(ANGL)=2666.442 | | E(DIHE)=1813.767 E(IMPR)=200.632 E(VDW )=598.370 E(ELEC)=-20961.011 | | E(HARM)=0.000 E(CDIH)=20.247 E(NCS )=0.000 E(NOE )=70.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.748 E(kin)=51.122 temperature=2.927 | | Etotal =63.242 grad(E)=0.311 E(BOND)=77.623 E(ANGL)=61.053 | | E(DIHE)=12.956 E(IMPR)=4.277 E(VDW )=20.615 E(ELEC)=56.278 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=3.395 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3901.902 E(kin)=8715.595 temperature=498.963 | | Etotal =-12617.497 grad(E)=36.086 E(BOND)=3295.407 E(ANGL)=2634.459 | | E(DIHE)=1838.497 E(IMPR)=180.739 E(VDW )=661.558 E(ELEC)=-21318.827 | | E(HARM)=0.000 E(CDIH)=21.226 E(NCS )=0.000 E(NOE )=69.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=607.960 E(kin)=70.494 temperature=4.036 | | Etotal =576.496 grad(E)=0.552 E(BOND)=81.627 E(ANGL)=100.875 | | E(DIHE)=22.819 E(IMPR)=15.584 E(VDW )=313.693 E(ELEC)=733.568 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=8.954 | | 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 749680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3483.980 E(kin)=8726.369 temperature=499.580 | | Etotal =-12210.349 grad(E)=36.197 E(BOND)=3258.899 E(ANGL)=2699.361 | | E(DIHE)=1844.924 E(IMPR)=189.743 E(VDW )=516.051 E(ELEC)=-20822.510 | | E(HARM)=0.000 E(CDIH)=32.935 E(NCS )=0.000 E(NOE )=70.249 | | 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)=-3511.612 E(kin)=8728.258 temperature=499.688 | | Etotal =-12239.870 grad(E)=36.173 E(BOND)=3282.584 E(ANGL)=2684.265 | | E(DIHE)=1842.625 E(IMPR)=199.301 E(VDW )=534.589 E(ELEC)=-20875.269 | | E(HARM)=0.000 E(CDIH)=23.430 E(NCS )=0.000 E(NOE )=68.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.455 E(kin)=52.345 temperature=2.997 | | Etotal =61.315 grad(E)=0.381 E(BOND)=60.452 E(ANGL)=53.138 | | E(DIHE)=6.143 E(IMPR)=8.331 E(VDW )=24.211 E(ELEC)=65.919 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=6.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3883.317 E(kin)=8716.198 temperature=498.998 | | Etotal =-12599.515 grad(E)=36.090 E(BOND)=3294.797 E(ANGL)=2636.831 | | E(DIHE)=1838.693 E(IMPR)=181.623 E(VDW )=655.512 E(ELEC)=-21297.705 | | E(HARM)=0.000 E(CDIH)=21.331 E(NCS )=0.000 E(NOE )=69.403 | | 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 1050 steps ----------------------- | E(kin)+E(total)=599.132 E(kin)=69.789 temperature=3.995 | | Etotal =568.479 grad(E)=0.546 E(BOND)=80.791 E(ANGL)=99.690 | | E(DIHE)=22.327 E(IMPR)=15.818 E(VDW )=307.370 E(ELEC)=722.237 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=8.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3564.041 E(kin)=8744.782 temperature=500.634 | | Etotal =-12308.823 grad(E)=36.307 E(BOND)=3264.638 E(ANGL)=2650.332 | | E(DIHE)=1822.288 E(IMPR)=174.327 E(VDW )=602.718 E(ELEC)=-20913.249 | | E(HARM)=0.000 E(CDIH)=20.584 E(NCS )=0.000 E(NOE )=69.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3570.431 E(kin)=8745.300 temperature=500.664 | | Etotal =-12315.731 grad(E)=36.121 E(BOND)=3292.609 E(ANGL)=2659.543 | | E(DIHE)=1826.421 E(IMPR)=186.285 E(VDW )=589.751 E(ELEC)=-20965.181 | | E(HARM)=0.000 E(CDIH)=24.774 E(NCS )=0.000 E(NOE )=70.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.952 E(kin)=64.090 temperature=3.669 | | Etotal =68.165 grad(E)=0.362 E(BOND)=71.355 E(ANGL)=52.229 | | E(DIHE)=10.889 E(IMPR)=4.924 E(VDW )=30.367 E(ELEC)=65.082 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=9.998 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3869.095 E(kin)=8717.521 temperature=499.074 | | Etotal =-12586.616 grad(E)=36.091 E(BOND)=3294.697 E(ANGL)=2637.863 | | E(DIHE)=1838.136 E(IMPR)=181.835 E(VDW )=652.523 E(ELEC)=-21282.590 | | E(HARM)=0.000 E(CDIH)=21.487 E(NCS )=0.000 E(NOE )=69.433 | | 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 1100 steps ----------------------- | E(kin)+E(total)=589.052 E(kin)=69.804 temperature=3.996 | | Etotal =558.734 grad(E)=0.539 E(BOND)=80.387 E(ANGL)=98.147 | | E(DIHE)=22.085 E(IMPR)=15.520 E(VDW )=300.685 E(ELEC)=709.159 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=8.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3532.575 E(kin)=8696.579 temperature=497.875 | | Etotal =-12229.155 grad(E)=36.523 E(BOND)=3310.051 E(ANGL)=2711.402 | | E(DIHE)=1835.768 E(IMPR)=188.420 E(VDW )=652.163 E(ELEC)=-21031.384 | | E(HARM)=0.000 E(CDIH)=25.904 E(NCS )=0.000 E(NOE )=78.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3563.559 E(kin)=8730.034 temperature=499.790 | | Etotal =-12293.593 grad(E)=36.063 E(BOND)=3281.564 E(ANGL)=2647.384 | | E(DIHE)=1827.838 E(IMPR)=187.120 E(VDW )=605.310 E(ELEC)=-20934.268 | | E(HARM)=0.000 E(CDIH)=21.638 E(NCS )=0.000 E(NOE )=69.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.001 E(kin)=56.099 temperature=3.212 | | Etotal =67.424 grad(E)=0.326 E(BOND)=66.251 E(ANGL)=45.211 | | E(DIHE)=5.837 E(IMPR)=5.615 E(VDW )=40.608 E(ELEC)=59.479 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=5.703 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3855.811 E(kin)=8718.065 temperature=499.105 | | Etotal =-12573.876 grad(E)=36.090 E(BOND)=3294.126 E(ANGL)=2638.277 | | E(DIHE)=1837.688 E(IMPR)=182.065 E(VDW )=650.470 E(ELEC)=-21267.446 | | E(HARM)=0.000 E(CDIH)=21.494 E(NCS )=0.000 E(NOE )=69.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=579.521 E(kin)=69.311 temperature=3.968 | | Etotal =549.890 grad(E)=0.531 E(BOND)=79.869 E(ANGL)=96.471 | | E(DIHE)=21.735 E(IMPR)=15.263 E(VDW )=294.355 E(ELEC)=697.309 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=8.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3592.238 E(kin)=8782.202 temperature=502.776 | | Etotal =-12374.441 grad(E)=35.835 E(BOND)=3259.779 E(ANGL)=2645.336 | | E(DIHE)=1810.880 E(IMPR)=172.083 E(VDW )=569.619 E(ELEC)=-20907.106 | | E(HARM)=0.000 E(CDIH)=25.634 E(NCS )=0.000 E(NOE )=49.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3544.464 E(kin)=8742.245 temperature=500.489 | | Etotal =-12286.709 grad(E)=35.997 E(BOND)=3270.050 E(ANGL)=2645.838 | | E(DIHE)=1825.142 E(IMPR)=184.308 E(VDW )=609.213 E(ELEC)=-20905.788 | | E(HARM)=0.000 E(CDIH)=20.163 E(NCS )=0.000 E(NOE )=64.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.734 E(kin)=42.464 temperature=2.431 | | Etotal =49.140 grad(E)=0.259 E(BOND)=63.035 E(ANGL)=41.280 | | E(DIHE)=9.811 E(IMPR)=8.187 E(VDW )=28.651 E(ELEC)=66.154 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=7.857 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3842.838 E(kin)=8719.072 temperature=499.162 | | Etotal =-12561.910 grad(E)=36.086 E(BOND)=3293.123 E(ANGL)=2638.592 | | E(DIHE)=1837.165 E(IMPR)=182.158 E(VDW )=648.751 E(ELEC)=-21252.377 | | E(HARM)=0.000 E(CDIH)=21.438 E(NCS )=0.000 E(NOE )=69.238 | | 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 1200 steps ----------------------- | E(kin)+E(total)=570.729 E(kin)=68.574 temperature=3.926 | | Etotal =541.455 grad(E)=0.523 E(BOND)=79.385 E(ANGL)=94.827 | | E(DIHE)=21.518 E(IMPR)=15.041 E(VDW )=288.335 E(ELEC)=686.575 | | E(HARM)=0.000 E(CDIH)=5.688 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 753203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3658.773 E(kin)=8768.614 temperature=501.999 | | Etotal =-12427.386 grad(E)=35.720 E(BOND)=3286.374 E(ANGL)=2591.127 | | E(DIHE)=1820.027 E(IMPR)=193.010 E(VDW )=655.045 E(ELEC)=-21061.654 | | E(HARM)=0.000 E(CDIH)=22.021 E(NCS )=0.000 E(NOE )=66.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.474 E(kin)=8741.088 temperature=500.423 | | Etotal =-12379.562 grad(E)=35.928 E(BOND)=3245.331 E(ANGL)=2636.062 | | E(DIHE)=1821.582 E(IMPR)=181.814 E(VDW )=577.355 E(ELEC)=-20930.118 | | E(HARM)=0.000 E(CDIH)=20.329 E(NCS )=0.000 E(NOE )=68.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.013 E(kin)=51.105 temperature=2.926 | | Etotal =52.223 grad(E)=0.243 E(BOND)=54.678 E(ANGL)=41.926 | | E(DIHE)=10.874 E(IMPR)=6.992 E(VDW )=44.225 E(ELEC)=68.346 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=8.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3834.663 E(kin)=8719.953 temperature=499.213 | | Etotal =-12554.616 grad(E)=36.080 E(BOND)=3291.211 E(ANGL)=2638.491 | | E(DIHE)=1836.542 E(IMPR)=182.145 E(VDW )=645.895 E(ELEC)=-21239.487 | | E(HARM)=0.000 E(CDIH)=21.394 E(NCS )=0.000 E(NOE )=69.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=560.651 E(kin)=68.098 temperature=3.899 | | Etotal =531.820 grad(E)=0.516 E(BOND)=79.103 E(ANGL)=93.290 | | E(DIHE)=21.414 E(IMPR)=14.803 E(VDW )=282.994 E(ELEC)=675.799 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=8.824 | | 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 752662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3605.361 E(kin)=8770.576 temperature=502.111 | | Etotal =-12375.937 grad(E)=35.680 E(BOND)=3309.973 E(ANGL)=2548.821 | | E(DIHE)=1846.474 E(IMPR)=197.633 E(VDW )=644.917 E(ELEC)=-20998.235 | | E(HARM)=0.000 E(CDIH)=14.688 E(NCS )=0.000 E(NOE )=59.791 | | 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)=-3653.032 E(kin)=8726.678 temperature=499.598 | | Etotal =-12379.710 grad(E)=35.927 E(BOND)=3247.822 E(ANGL)=2608.943 | | E(DIHE)=1832.631 E(IMPR)=193.898 E(VDW )=658.435 E(ELEC)=-21003.356 | | E(HARM)=0.000 E(CDIH)=19.659 E(NCS )=0.000 E(NOE )=62.258 | | 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)=29.152 E(kin)=66.412 temperature=3.802 | | Etotal =73.223 grad(E)=0.402 E(BOND)=64.942 E(ANGL)=39.390 | | E(DIHE)=13.724 E(IMPR)=4.762 E(VDW )=22.817 E(ELEC)=52.599 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=8.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3827.678 E(kin)=8720.212 temperature=499.228 | | Etotal =-12547.889 grad(E)=36.074 E(BOND)=3289.543 E(ANGL)=2637.355 | | E(DIHE)=1836.391 E(IMPR)=182.597 E(VDW )=646.377 E(ELEC)=-21230.405 | | E(HARM)=0.000 E(CDIH)=21.327 E(NCS )=0.000 E(NOE )=68.925 | | 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 1300 steps ----------------------- | E(kin)+E(total)=550.901 E(kin)=68.046 temperature=3.896 | | Etotal =522.774 grad(E)=0.513 E(BOND)=79.047 E(ANGL)=91.979 | | E(DIHE)=21.184 E(IMPR)=14.721 E(VDW )=277.545 E(ELEC)=664.310 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=8.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3563.147 E(kin)=8688.025 temperature=497.385 | | Etotal =-12251.172 grad(E)=36.064 E(BOND)=3286.569 E(ANGL)=2613.995 | | E(DIHE)=1853.311 E(IMPR)=195.865 E(VDW )=545.014 E(ELEC)=-20828.150 | | E(HARM)=0.000 E(CDIH)=22.204 E(NCS )=0.000 E(NOE )=60.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3612.500 E(kin)=8727.354 temperature=499.636 | | Etotal =-12339.854 grad(E)=35.914 E(BOND)=3236.744 E(ANGL)=2617.916 | | E(DIHE)=1851.617 E(IMPR)=191.554 E(VDW )=548.941 E(ELEC)=-20870.305 | | E(HARM)=0.000 E(CDIH)=22.193 E(NCS )=0.000 E(NOE )=61.487 | | 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)=19.542 E(kin)=52.874 temperature=3.027 | | Etotal =57.430 grad(E)=0.259 E(BOND)=68.373 E(ANGL)=44.433 | | E(DIHE)=8.860 E(IMPR)=4.906 E(VDW )=34.562 E(ELEC)=62.766 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3819.708 E(kin)=8720.476 temperature=499.243 | | Etotal =-12540.184 grad(E)=36.068 E(BOND)=3287.587 E(ANGL)=2636.635 | | E(DIHE)=1836.955 E(IMPR)=182.928 E(VDW )=642.769 E(ELEC)=-21217.068 | | E(HARM)=0.000 E(CDIH)=21.359 E(NCS )=0.000 E(NOE )=68.650 | | 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 1350 steps ----------------------- | E(kin)+E(total)=542.142 E(kin)=67.559 temperature=3.868 | | Etotal =514.622 grad(E)=0.507 E(BOND)=79.307 E(ANGL)=90.739 | | E(DIHE)=21.055 E(IMPR)=14.575 E(VDW )=273.059 E(ELEC)=655.540 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=8.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3556.530 E(kin)=8752.862 temperature=501.097 | | Etotal =-12309.392 grad(E)=36.145 E(BOND)=3353.706 E(ANGL)=2626.080 | | E(DIHE)=1807.962 E(IMPR)=181.794 E(VDW )=587.344 E(ELEC)=-20970.874 | | E(HARM)=0.000 E(CDIH)=18.969 E(NCS )=0.000 E(NOE )=85.627 | | 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)=-3536.172 E(kin)=8735.310 temperature=500.092 | | Etotal =-12271.482 grad(E)=36.074 E(BOND)=3262.064 E(ANGL)=2618.765 | | E(DIHE)=1841.959 E(IMPR)=189.378 E(VDW )=525.110 E(ELEC)=-20793.670 | | E(HARM)=0.000 E(CDIH)=18.315 E(NCS )=0.000 E(NOE )=66.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.822 E(kin)=42.452 temperature=2.430 | | Etotal =46.583 grad(E)=0.253 E(BOND)=51.448 E(ANGL)=32.377 | | E(DIHE)=16.767 E(IMPR)=3.923 E(VDW )=30.551 E(ELEC)=68.145 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=8.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3809.582 E(kin)=8721.006 temperature=499.273 | | Etotal =-12530.588 grad(E)=36.068 E(BOND)=3286.676 E(ANGL)=2635.996 | | E(DIHE)=1837.134 E(IMPR)=183.159 E(VDW )=638.567 E(ELEC)=-21201.946 | | E(HARM)=0.000 E(CDIH)=21.251 E(NCS )=0.000 E(NOE )=68.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=534.979 E(kin)=66.881 temperature=3.829 | | Etotal =507.879 grad(E)=0.500 E(BOND)=78.625 E(ANGL)=89.375 | | E(DIHE)=20.937 E(IMPR)=14.381 E(VDW )=269.088 E(ELEC)=648.633 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=8.941 | | 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 749148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3551.516 E(kin)=8822.271 temperature=505.070 | | Etotal =-12373.787 grad(E)=35.729 E(BOND)=3264.141 E(ANGL)=2579.705 | | E(DIHE)=1807.113 E(IMPR)=164.591 E(VDW )=640.362 E(ELEC)=-20911.035 | | E(HARM)=0.000 E(CDIH)=16.738 E(NCS )=0.000 E(NOE )=64.598 | | 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)=-3596.790 E(kin)=8733.700 temperature=500.000 | | Etotal =-12330.490 grad(E)=36.021 E(BOND)=3252.133 E(ANGL)=2602.127 | | E(DIHE)=1812.849 E(IMPR)=177.168 E(VDW )=601.391 E(ELEC)=-20865.525 | | E(HARM)=0.000 E(CDIH)=19.554 E(NCS )=0.000 E(NOE )=69.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.893 E(kin)=59.115 temperature=3.384 | | Etotal =78.108 grad(E)=0.147 E(BOND)=47.570 E(ANGL)=33.523 | | E(DIHE)=5.954 E(IMPR)=3.990 E(VDW )=16.503 E(ELEC)=57.276 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=9.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3802.244 E(kin)=8721.444 temperature=499.298 | | Etotal =-12523.688 grad(E)=36.067 E(BOND)=3285.484 E(ANGL)=2634.828 | | E(DIHE)=1836.297 E(IMPR)=182.952 E(VDW )=637.285 E(ELEC)=-21190.345 | | E(HARM)=0.000 E(CDIH)=21.192 E(NCS )=0.000 E(NOE )=68.619 | | 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 1450 steps ----------------------- | E(kin)+E(total)=527.220 E(kin)=66.669 temperature=3.817 | | Etotal =500.590 grad(E)=0.492 E(BOND)=78.016 E(ANGL)=88.257 | | E(DIHE)=21.074 E(IMPR)=14.193 E(VDW )=264.512 E(ELEC)=640.390 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=8.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3497.178 E(kin)=8606.554 temperature=492.721 | | Etotal =-12103.732 grad(E)=36.268 E(BOND)=3351.334 E(ANGL)=2629.898 | | E(DIHE)=1838.362 E(IMPR)=175.091 E(VDW )=514.315 E(ELEC)=-20701.221 | | E(HARM)=0.000 E(CDIH)=18.297 E(NCS )=0.000 E(NOE )=70.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3549.221 E(kin)=8722.695 temperature=499.370 | | Etotal =-12271.916 grad(E)=36.011 E(BOND)=3248.182 E(ANGL)=2622.082 | | E(DIHE)=1826.379 E(IMPR)=173.694 E(VDW )=571.670 E(ELEC)=-20798.653 | | E(HARM)=0.000 E(CDIH)=21.169 E(NCS )=0.000 E(NOE )=63.560 | | 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)=21.265 E(kin)=44.012 temperature=2.520 | | Etotal =54.576 grad(E)=0.248 E(BOND)=51.803 E(ANGL)=39.986 | | E(DIHE)=10.013 E(IMPR)=4.419 E(VDW )=45.574 E(ELEC)=72.609 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=10.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3793.810 E(kin)=8721.485 temperature=499.300 | | Etotal =-12515.295 grad(E)=36.065 E(BOND)=3284.241 E(ANGL)=2634.404 | | E(DIHE)=1835.966 E(IMPR)=182.644 E(VDW )=635.098 E(ELEC)=-21177.289 | | E(HARM)=0.000 E(CDIH)=21.191 E(NCS )=0.000 E(NOE )=68.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=520.359 E(kin)=66.039 temperature=3.781 | | Etotal =494.347 grad(E)=0.486 E(BOND)=77.575 E(ANGL)=87.111 | | E(DIHE)=20.876 E(IMPR)=14.076 E(VDW )=260.466 E(ELEC)=633.678 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=9.087 | | 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 747287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3444.645 E(kin)=8746.184 temperature=500.714 | | Etotal =-12190.829 grad(E)=36.249 E(BOND)=3297.501 E(ANGL)=2618.644 | | E(DIHE)=1835.335 E(IMPR)=172.988 E(VDW )=525.009 E(ELEC)=-20728.622 | | E(HARM)=0.000 E(CDIH)=19.087 E(NCS )=0.000 E(NOE )=69.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3441.169 E(kin)=8731.165 temperature=499.855 | | Etotal =-12172.334 grad(E)=36.116 E(BOND)=3253.603 E(ANGL)=2615.566 | | E(DIHE)=1834.786 E(IMPR)=180.133 E(VDW )=495.839 E(ELEC)=-20640.643 | | E(HARM)=0.000 E(CDIH)=19.814 E(NCS )=0.000 E(NOE )=68.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.574 E(kin)=51.154 temperature=2.929 | | Etotal =48.873 grad(E)=0.238 E(BOND)=54.802 E(ANGL)=43.258 | | E(DIHE)=9.888 E(IMPR)=3.509 E(VDW )=32.625 E(ELEC)=51.808 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=3.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3782.434 E(kin)=8721.798 temperature=499.318 | | Etotal =-12504.232 grad(E)=36.066 E(BOND)=3283.253 E(ANGL)=2633.796 | | E(DIHE)=1835.928 E(IMPR)=182.563 E(VDW )=630.605 E(ELEC)=-21159.978 | | E(HARM)=0.000 E(CDIH)=21.147 E(NCS )=0.000 E(NOE )=68.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=515.685 E(kin)=65.634 temperature=3.758 | | Etotal =490.148 grad(E)=0.480 E(BOND)=77.136 E(ANGL)=86.110 | | E(DIHE)=20.615 E(IMPR)=13.868 E(VDW )=257.476 E(ELEC)=630.612 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=8.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3445.746 E(kin)=8732.082 temperature=499.907 | | Etotal =-12177.828 grad(E)=36.207 E(BOND)=3262.946 E(ANGL)=2570.441 | | E(DIHE)=1843.032 E(IMPR)=183.196 E(VDW )=511.099 E(ELEC)=-20644.466 | | E(HARM)=0.000 E(CDIH)=22.967 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3463.884 E(kin)=8733.550 temperature=499.991 | | Etotal =-12197.434 grad(E)=36.088 E(BOND)=3254.368 E(ANGL)=2632.820 | | E(DIHE)=1835.468 E(IMPR)=180.954 E(VDW )=505.988 E(ELEC)=-20690.948 | | E(HARM)=0.000 E(CDIH)=19.742 E(NCS )=0.000 E(NOE )=64.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.435 E(kin)=39.095 temperature=2.238 | | Etotal =45.195 grad(E)=0.243 E(BOND)=53.042 E(ANGL)=50.779 | | E(DIHE)=8.210 E(IMPR)=8.519 E(VDW )=32.250 E(ELEC)=54.134 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3772.480 E(kin)=8722.165 temperature=499.339 | | Etotal =-12494.645 grad(E)=36.067 E(BOND)=3282.350 E(ANGL)=2633.765 | | E(DIHE)=1835.914 E(IMPR)=182.512 E(VDW )=626.711 E(ELEC)=-21145.321 | | E(HARM)=0.000 E(CDIH)=21.103 E(NCS )=0.000 E(NOE )=68.321 | | 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 1600 steps ----------------------- | E(kin)+E(total)=510.598 E(kin)=65.001 temperature=3.721 | | Etotal =485.439 grad(E)=0.474 E(BOND)=76.663 E(ANGL)=85.228 | | E(DIHE)=20.342 E(IMPR)=13.736 E(VDW )=254.411 E(ELEC)=626.096 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=8.952 | | 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 746260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3553.814 E(kin)=8749.989 temperature=500.932 | | Etotal =-12303.803 grad(E)=36.191 E(BOND)=3305.162 E(ANGL)=2553.373 | | E(DIHE)=1805.318 E(IMPR)=179.057 E(VDW )=500.994 E(ELEC)=-20731.756 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=67.001 | | 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)=-3430.032 E(kin)=8748.366 temperature=500.839 | | Etotal =-12178.398 grad(E)=36.161 E(BOND)=3253.508 E(ANGL)=2623.317 | | E(DIHE)=1820.000 E(IMPR)=184.568 E(VDW )=527.805 E(ELEC)=-20682.024 | | E(HARM)=0.000 E(CDIH)=23.976 E(NCS )=0.000 E(NOE )=70.452 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.518 E(kin)=53.699 temperature=3.074 | | Etotal =85.941 grad(E)=0.196 E(BOND)=44.298 E(ANGL)=55.438 | | E(DIHE)=13.286 E(IMPR)=5.822 E(VDW )=34.503 E(ELEC)=46.892 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=4.007 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3762.103 E(kin)=8722.959 temperature=499.385 | | Etotal =-12485.061 grad(E)=36.070 E(BOND)=3281.476 E(ANGL)=2633.449 | | E(DIHE)=1835.431 E(IMPR)=182.575 E(VDW )=623.714 E(ELEC)=-21131.281 | | E(HARM)=0.000 E(CDIH)=21.190 E(NCS )=0.000 E(NOE )=68.385 | | 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 1650 steps ----------------------- | E(kin)+E(total)=506.306 E(kin)=64.844 temperature=3.712 | | Etotal =481.324 grad(E)=0.469 E(BOND)=76.046 E(ANGL)=84.499 | | E(DIHE)=20.348 E(IMPR)=13.568 E(VDW )=251.171 E(ELEC)=621.684 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=8.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3400.242 E(kin)=8766.796 temperature=501.894 | | Etotal =-12167.038 grad(E)=35.959 E(BOND)=3267.903 E(ANGL)=2550.011 | | E(DIHE)=1814.894 E(IMPR)=176.904 E(VDW )=450.307 E(ELEC)=-20535.894 | | E(HARM)=0.000 E(CDIH)=22.196 E(NCS )=0.000 E(NOE )=86.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3434.981 E(kin)=8714.192 temperature=498.883 | | Etotal =-12149.173 grad(E)=36.098 E(BOND)=3243.504 E(ANGL)=2648.245 | | E(DIHE)=1804.987 E(IMPR)=188.059 E(VDW )=485.371 E(ELEC)=-20610.965 | | E(HARM)=0.000 E(CDIH)=19.231 E(NCS )=0.000 E(NOE )=72.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.636 E(kin)=48.702 temperature=2.788 | | Etotal =54.763 grad(E)=0.216 E(BOND)=57.107 E(ANGL)=43.328 | | E(DIHE)=10.111 E(IMPR)=5.476 E(VDW )=29.796 E(ELEC)=69.741 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=9.484 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3752.481 E(kin)=8722.701 temperature=499.370 | | Etotal =-12475.182 grad(E)=36.071 E(BOND)=3280.359 E(ANGL)=2633.884 | | E(DIHE)=1834.536 E(IMPR)=182.736 E(VDW )=619.645 E(ELEC)=-21115.978 | | E(HARM)=0.000 E(CDIH)=21.132 E(NCS )=0.000 E(NOE )=68.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=501.948 E(kin)=64.444 temperature=3.689 | | Etotal =477.669 grad(E)=0.463 E(BOND)=75.829 E(ANGL)=83.615 | | E(DIHE)=20.769 E(IMPR)=13.432 E(VDW )=248.604 E(ELEC)=618.866 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=8.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3372.018 E(kin)=8763.621 temperature=501.713 | | Etotal =-12135.639 grad(E)=36.126 E(BOND)=3256.951 E(ANGL)=2624.465 | | E(DIHE)=1835.456 E(IMPR)=189.277 E(VDW )=513.721 E(ELEC)=-20641.298 | | E(HARM)=0.000 E(CDIH)=27.150 E(NCS )=0.000 E(NOE )=58.639 | | 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)=-3398.493 E(kin)=8731.253 temperature=499.860 | | Etotal =-12129.746 grad(E)=36.069 E(BOND)=3251.031 E(ANGL)=2608.053 | | E(DIHE)=1822.288 E(IMPR)=181.682 E(VDW )=488.010 E(ELEC)=-20573.255 | | E(HARM)=0.000 E(CDIH)=22.597 E(NCS )=0.000 E(NOE )=69.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.093 E(kin)=45.376 temperature=2.598 | | Etotal =47.983 grad(E)=0.144 E(BOND)=49.025 E(ANGL)=45.819 | | E(DIHE)=8.275 E(IMPR)=8.775 E(VDW )=26.064 E(ELEC)=50.457 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=10.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3742.367 E(kin)=8722.945 temperature=499.384 | | Etotal =-12465.313 grad(E)=36.071 E(BOND)=3279.521 E(ANGL)=2633.146 | | E(DIHE)=1834.186 E(IMPR)=182.706 E(VDW )=615.884 E(ELEC)=-21100.472 | | E(HARM)=0.000 E(CDIH)=21.174 E(NCS )=0.000 E(NOE )=68.542 | | 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 1750 steps ----------------------- | E(kin)+E(total)=498.246 E(kin)=63.994 temperature=3.664 | | Etotal =474.369 grad(E)=0.457 E(BOND)=75.354 E(ANGL)=82.887 | | E(DIHE)=20.619 E(IMPR)=13.323 E(VDW )=246.045 E(ELEC)=616.685 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=8.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3434.825 E(kin)=8688.388 temperature=497.406 | | Etotal =-12123.213 grad(E)=36.176 E(BOND)=3179.428 E(ANGL)=2660.304 | | E(DIHE)=1863.768 E(IMPR)=191.028 E(VDW )=578.474 E(ELEC)=-20681.076 | | E(HARM)=0.000 E(CDIH)=13.970 E(NCS )=0.000 E(NOE )=70.890 | | 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)=-3452.367 E(kin)=8739.612 temperature=500.338 | | Etotal =-12191.979 grad(E)=35.985 E(BOND)=3219.545 E(ANGL)=2615.416 | | E(DIHE)=1838.695 E(IMPR)=195.347 E(VDW )=508.271 E(ELEC)=-20654.160 | | E(HARM)=0.000 E(CDIH)=21.038 E(NCS )=0.000 E(NOE )=63.868 | | 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)=26.719 E(kin)=44.434 temperature=2.544 | | Etotal =42.366 grad(E)=0.185 E(BOND)=45.045 E(ANGL)=39.377 | | E(DIHE)=7.940 E(IMPR)=3.844 E(VDW )=42.972 E(ELEC)=34.229 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3734.312 E(kin)=8723.408 temperature=499.411 | | Etotal =-12457.720 grad(E)=36.068 E(BOND)=3277.855 E(ANGL)=2632.653 | | E(DIHE)=1834.311 E(IMPR)=183.057 E(VDW )=612.895 E(ELEC)=-21088.074 | | E(HARM)=0.000 E(CDIH)=21.170 E(NCS )=0.000 E(NOE )=68.412 | | 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 1800 steps ----------------------- | E(kin)+E(total)=493.603 E(kin)=63.591 temperature=3.641 | | Etotal =469.939 grad(E)=0.452 E(BOND)=75.326 E(ANGL)=82.042 | | E(DIHE)=20.387 E(IMPR)=13.315 E(VDW )=243.353 E(ELEC)=612.494 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=8.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3408.425 E(kin)=8724.879 temperature=499.495 | | Etotal =-12133.304 grad(E)=36.021 E(BOND)=3170.199 E(ANGL)=2631.874 | | E(DIHE)=1809.378 E(IMPR)=194.200 E(VDW )=524.692 E(ELEC)=-20552.145 | | E(HARM)=0.000 E(CDIH)=23.957 E(NCS )=0.000 E(NOE )=64.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3460.162 E(kin)=8731.672 temperature=499.884 | | Etotal =-12191.834 grad(E)=35.934 E(BOND)=3223.488 E(ANGL)=2620.131 | | E(DIHE)=1823.269 E(IMPR)=185.555 E(VDW )=592.538 E(ELEC)=-20723.254 | | E(HARM)=0.000 E(CDIH)=19.110 E(NCS )=0.000 E(NOE )=67.329 | | 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)=42.618 E(kin)=45.247 temperature=2.590 | | Etotal =59.576 grad(E)=0.138 E(BOND)=36.550 E(ANGL)=36.824 | | E(DIHE)=12.291 E(IMPR)=4.546 E(VDW )=22.473 E(ELEC)=76.090 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=3.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3726.902 E(kin)=8723.632 temperature=499.423 | | Etotal =-12450.534 grad(E)=36.065 E(BOND)=3276.386 E(ANGL)=2632.315 | | E(DIHE)=1834.013 E(IMPR)=183.124 E(VDW )=612.345 E(ELEC)=-21078.214 | | E(HARM)=0.000 E(CDIH)=21.115 E(NCS )=0.000 E(NOE )=68.382 | | 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 1850 steps ----------------------- | E(kin)+E(total)=488.963 E(kin)=63.179 temperature=3.617 | | Etotal =465.649 grad(E)=0.447 E(BOND)=75.063 E(ANGL)=81.178 | | E(DIHE)=20.290 E(IMPR)=13.162 E(VDW )=240.093 E(ELEC)=607.179 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=8.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3413.406 E(kin)=8728.328 temperature=499.692 | | Etotal =-12141.734 grad(E)=36.160 E(BOND)=3178.515 E(ANGL)=2683.261 | | E(DIHE)=1843.006 E(IMPR)=187.282 E(VDW )=421.147 E(ELEC)=-20548.082 | | E(HARM)=0.000 E(CDIH)=22.957 E(NCS )=0.000 E(NOE )=70.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3378.432 E(kin)=8734.568 temperature=500.049 | | Etotal =-12113.000 grad(E)=36.039 E(BOND)=3230.812 E(ANGL)=2653.199 | | E(DIHE)=1827.265 E(IMPR)=186.857 E(VDW )=448.145 E(ELEC)=-20539.440 | | E(HARM)=0.000 E(CDIH)=20.745 E(NCS )=0.000 E(NOE )=59.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.038 E(kin)=43.326 temperature=2.480 | | Etotal =47.273 grad(E)=0.113 E(BOND)=41.381 E(ANGL)=44.070 | | E(DIHE)=12.762 E(IMPR)=3.566 E(VDW )=27.760 E(ELEC)=46.837 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=5.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3717.732 E(kin)=8723.920 temperature=499.440 | | Etotal =-12441.652 grad(E)=36.064 E(BOND)=3275.187 E(ANGL)=2632.865 | | E(DIHE)=1833.835 E(IMPR)=183.223 E(VDW )=608.024 E(ELEC)=-21064.036 | | E(HARM)=0.000 E(CDIH)=21.105 E(NCS )=0.000 E(NOE )=68.147 | | 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 1900 steps ----------------------- | E(kin)+E(total)=485.720 E(kin)=62.762 temperature=3.593 | | Etotal =462.711 grad(E)=0.441 E(BOND)=74.730 E(ANGL)=80.490 | | E(DIHE)=20.157 E(IMPR)=13.014 E(VDW )=238.409 E(ELEC)=605.359 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=8.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3404.381 E(kin)=8647.324 temperature=495.055 | | Etotal =-12051.705 grad(E)=35.891 E(BOND)=3199.385 E(ANGL)=2676.662 | | E(DIHE)=1824.120 E(IMPR)=186.162 E(VDW )=495.360 E(ELEC)=-20525.456 | | E(HARM)=0.000 E(CDIH)=26.412 E(NCS )=0.000 E(NOE )=65.650 | | 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)=-3470.545 E(kin)=8729.429 temperature=499.755 | | Etotal =-12199.974 grad(E)=35.915 E(BOND)=3223.193 E(ANGL)=2609.037 | | E(DIHE)=1823.143 E(IMPR)=174.639 E(VDW )=513.284 E(ELEC)=-20632.379 | | E(HARM)=0.000 E(CDIH)=19.587 E(NCS )=0.000 E(NOE )=69.522 | | 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)=32.570 E(kin)=54.788 temperature=3.137 | | Etotal =63.278 grad(E)=0.178 E(BOND)=36.371 E(ANGL)=44.423 | | E(DIHE)=5.466 E(IMPR)=4.001 E(VDW )=43.269 E(ELEC)=63.964 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=12.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3711.394 E(kin)=8724.061 temperature=499.448 | | Etotal =-12435.455 grad(E)=36.060 E(BOND)=3273.853 E(ANGL)=2632.254 | | E(DIHE)=1833.561 E(IMPR)=183.003 E(VDW )=605.594 E(ELEC)=-21052.968 | | E(HARM)=0.000 E(CDIH)=21.066 E(NCS )=0.000 E(NOE )=68.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=481.070 E(kin)=62.576 temperature=3.582 | | Etotal =458.446 grad(E)=0.437 E(BOND)=74.450 E(ANGL)=79.858 | | E(DIHE)=19.987 E(IMPR)=12.933 E(VDW )=235.911 E(ELEC)=601.518 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=8.953 | | 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 745590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3387.886 E(kin)=8782.797 temperature=502.811 | | Etotal =-12170.684 grad(E)=35.900 E(BOND)=3190.498 E(ANGL)=2607.033 | | E(DIHE)=1842.397 E(IMPR)=166.390 E(VDW )=428.425 E(ELEC)=-20492.036 | | E(HARM)=0.000 E(CDIH)=14.290 E(NCS )=0.000 E(NOE )=72.319 | | 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)=-3388.424 E(kin)=8735.391 temperature=500.097 | | Etotal =-12123.815 grad(E)=36.012 E(BOND)=3229.096 E(ANGL)=2630.239 | | E(DIHE)=1833.694 E(IMPR)=176.374 E(VDW )=474.661 E(ELEC)=-20550.333 | | E(HARM)=0.000 E(CDIH)=20.824 E(NCS )=0.000 E(NOE )=61.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.952 E(kin)=40.672 temperature=2.328 | | Etotal =42.930 grad(E)=0.193 E(BOND)=37.593 E(ANGL)=45.739 | | E(DIHE)=8.968 E(IMPR)=7.649 E(VDW )=31.063 E(ELEC)=43.772 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=8.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3703.320 E(kin)=8724.344 temperature=499.464 | | Etotal =-12427.664 grad(E)=36.059 E(BOND)=3272.735 E(ANGL)=2632.203 | | E(DIHE)=1833.564 E(IMPR)=182.837 E(VDW )=602.321 E(ELEC)=-21040.402 | | E(HARM)=0.000 E(CDIH)=21.060 E(NCS )=0.000 E(NOE )=68.018 | | 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 2000 steps ----------------------- | E(kin)+E(total)=477.699 E(kin)=62.148 temperature=3.558 | | Etotal =455.337 grad(E)=0.433 E(BOND)=74.084 E(ANGL)=79.185 | | E(DIHE)=19.787 E(IMPR)=12.869 E(VDW )=233.890 E(ELEC)=599.153 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=8.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.01135 -0.07752 0.00220 ang. mom. [amu A/ps] :-158019.40741 334029.83551 -30544.99755 kin. ener. [Kcal/mol] : 2.15104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/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 14948 exclusions, 5050 interactions(1-4) and 9898 GB exclusions NBONDS: found 745843 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)=-518.138 E(kin)=8851.034 temperature=506.717 | | Etotal =-9369.172 grad(E)=45.524 E(BOND)=4634.684 E(ANGL)=2669.538 | | E(DIHE)=3070.662 E(IMPR)=232.946 E(VDW )=428.425 E(ELEC)=-20492.036 | | E(HARM)=0.000 E(CDIH)=14.290 E(NCS )=0.000 E(NOE )=72.319 | | 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 746032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2118.540 E(kin)=8807.261 temperature=504.211 | | Etotal =-10925.801 grad(E)=39.447 E(BOND)=3292.351 E(ANGL)=2590.076 | | E(DIHE)=2913.247 E(IMPR)=221.574 E(VDW )=527.997 E(ELEC)=-20558.263 | | E(HARM)=0.000 E(CDIH)=20.681 E(NCS )=0.000 E(NOE )=66.535 | | 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)=-1759.057 E(kin)=8917.579 temperature=510.527 | | Etotal =-10676.636 grad(E)=39.964 E(BOND)=3464.811 E(ANGL)=2549.803 | | E(DIHE)=2950.845 E(IMPR)=224.458 E(VDW )=471.925 E(ELEC)=-20430.010 | | E(HARM)=0.000 E(CDIH)=21.486 E(NCS )=0.000 E(NOE )=70.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=355.370 E(kin)=277.358 temperature=15.879 | | Etotal =212.173 grad(E)=1.157 E(BOND)=150.253 E(ANGL)=85.972 | | E(DIHE)=46.439 E(IMPR)=8.088 E(VDW )=33.938 E(ELEC)=63.435 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=11.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2192.998 E(kin)=8720.817 temperature=499.262 | | Etotal =-10913.815 grad(E)=39.325 E(BOND)=3332.779 E(ANGL)=2537.947 | | E(DIHE)=2899.403 E(IMPR)=222.082 E(VDW )=533.108 E(ELEC)=-20546.958 | | E(HARM)=0.000 E(CDIH)=31.141 E(NCS )=0.000 E(NOE )=76.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2188.594 E(kin)=8741.496 temperature=500.446 | | Etotal =-10930.090 grad(E)=39.392 E(BOND)=3366.950 E(ANGL)=2521.734 | | E(DIHE)=2906.223 E(IMPR)=226.381 E(VDW )=494.072 E(ELEC)=-20545.379 | | E(HARM)=0.000 E(CDIH)=24.105 E(NCS )=0.000 E(NOE )=75.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.598 E(kin)=66.675 temperature=3.817 | | Etotal =64.159 grad(E)=0.310 E(BOND)=62.208 E(ANGL)=58.188 | | E(DIHE)=10.291 E(IMPR)=7.193 E(VDW )=38.017 E(ELEC)=52.921 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=4.556 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1973.825 E(kin)=8829.538 temperature=505.486 | | Etotal =-10803.363 grad(E)=39.678 E(BOND)=3415.880 E(ANGL)=2535.768 | | E(DIHE)=2928.534 E(IMPR)=225.419 E(VDW )=482.999 E(ELEC)=-20487.694 | | E(HARM)=0.000 E(CDIH)=22.796 E(NCS )=0.000 E(NOE )=72.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=331.017 E(kin)=220.086 temperature=12.600 | | Etotal =201.560 grad(E)=0.894 E(BOND)=124.968 E(ANGL)=74.736 | | E(DIHE)=40.361 E(IMPR)=7.714 E(VDW )=37.698 E(ELEC)=82.096 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2245.583 E(kin)=8921.930 temperature=510.776 | | Etotal =-11167.513 grad(E)=38.376 E(BOND)=3147.730 E(ANGL)=2489.513 | | E(DIHE)=2899.141 E(IMPR)=233.471 E(VDW )=511.388 E(ELEC)=-20549.418 | | E(HARM)=0.000 E(CDIH)=30.666 E(NCS )=0.000 E(NOE )=69.995 | | 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)=-2171.951 E(kin)=8742.987 temperature=500.531 | | Etotal =-10914.938 grad(E)=39.235 E(BOND)=3344.291 E(ANGL)=2546.399 | | E(DIHE)=2887.926 E(IMPR)=229.821 E(VDW )=578.034 E(ELEC)=-20599.241 | | E(HARM)=0.000 E(CDIH)=25.750 E(NCS )=0.000 E(NOE )=72.082 | | 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)=39.200 E(kin)=73.184 temperature=4.190 | | Etotal =85.539 grad(E)=0.335 E(BOND)=70.302 E(ANGL)=57.341 | | E(DIHE)=10.069 E(IMPR)=6.376 E(VDW )=38.717 E(ELEC)=35.760 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=7.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2039.867 E(kin)=8800.688 temperature=503.835 | | Etotal =-10840.555 grad(E)=39.530 E(BOND)=3392.017 E(ANGL)=2539.312 | | E(DIHE)=2914.998 E(IMPR)=226.887 E(VDW )=514.677 E(ELEC)=-20524.876 | | E(HARM)=0.000 E(CDIH)=23.781 E(NCS )=0.000 E(NOE )=72.650 | | 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)=286.851 E(kin)=189.055 temperature=10.823 | | Etotal =179.693 grad(E)=0.784 E(BOND)=114.881 E(ANGL)=69.604 | | E(DIHE)=38.552 E(IMPR)=7.585 E(VDW )=58.772 E(ELEC)=87.661 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=8.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2259.587 E(kin)=8766.657 temperature=501.887 | | Etotal =-11026.244 grad(E)=38.772 E(BOND)=3239.879 E(ANGL)=2458.808 | | E(DIHE)=2908.675 E(IMPR)=229.922 E(VDW )=532.123 E(ELEC)=-20510.478 | | E(HARM)=0.000 E(CDIH)=22.139 E(NCS )=0.000 E(NOE )=92.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.071 E(kin)=8733.942 temperature=500.014 | | Etotal =-10994.013 grad(E)=39.094 E(BOND)=3317.671 E(ANGL)=2538.946 | | E(DIHE)=2896.470 E(IMPR)=232.541 E(VDW )=488.515 E(ELEC)=-20575.664 | | E(HARM)=0.000 E(CDIH)=24.235 E(NCS )=0.000 E(NOE )=83.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.472 E(kin)=61.998 temperature=3.549 | | Etotal =63.615 grad(E)=0.325 E(BOND)=65.106 E(ANGL)=49.309 | | E(DIHE)=5.566 E(IMPR)=6.764 E(VDW )=21.521 E(ELEC)=38.522 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2094.918 E(kin)=8784.001 temperature=502.879 | | Etotal =-10878.919 grad(E)=39.421 E(BOND)=3373.431 E(ANGL)=2539.221 | | E(DIHE)=2910.366 E(IMPR)=228.300 E(VDW )=508.137 E(ELEC)=-20537.573 | | E(HARM)=0.000 E(CDIH)=23.894 E(NCS )=0.000 E(NOE )=75.305 | | 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 200 steps ----------------------- | E(kin)+E(total)=266.287 E(kin)=169.123 temperature=9.682 | | Etotal =172.176 grad(E)=0.723 E(BOND)=109.519 E(ANGL)=65.126 | | E(DIHE)=34.450 E(IMPR)=7.783 E(VDW )=53.242 E(ELEC)=81.351 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=9.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.00374 0.01525 0.06165 ang. mom. [amu A/ps] : -41500.25740 64569.71456-132754.39312 kin. ener. [Kcal/mol] : 1.41720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2658.706 E(kin)=8276.745 temperature=473.839 | | Etotal =-10935.451 grad(E)=38.128 E(BOND)=3172.580 E(ANGL)=2524.932 | | E(DIHE)=2908.675 E(IMPR)=321.891 E(VDW )=532.123 E(ELEC)=-20510.478 | | E(HARM)=0.000 E(CDIH)=22.139 E(NCS )=0.000 E(NOE )=92.687 | | 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 747143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3186.965 E(kin)=8318.031 temperature=476.203 | | Etotal =-11504.996 grad(E)=36.030 E(BOND)=2808.607 E(ANGL)=2306.648 | | E(DIHE)=2871.502 E(IMPR)=264.605 E(VDW )=477.181 E(ELEC)=-20338.307 | | E(HARM)=0.000 E(CDIH)=29.294 E(NCS )=0.000 E(NOE )=75.474 | | 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)=-3056.007 E(kin)=8359.140 temperature=478.556 | | Etotal =-11415.147 grad(E)=36.346 E(BOND)=2956.192 E(ANGL)=2363.221 | | E(DIHE)=2882.255 E(IMPR)=275.222 E(VDW )=454.530 E(ELEC)=-20453.996 | | E(HARM)=0.000 E(CDIH)=23.789 E(NCS )=0.000 E(NOE )=83.641 | | 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)=125.397 E(kin)=108.645 temperature=6.220 | | Etotal =97.315 grad(E)=0.444 E(BOND)=75.034 E(ANGL)=48.480 | | E(DIHE)=13.112 E(IMPR)=19.070 E(VDW )=23.613 E(ELEC)=69.014 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=10.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3095.001 E(kin)=8215.301 temperature=470.322 | | Etotal =-11310.302 grad(E)=36.340 E(BOND)=2929.384 E(ANGL)=2372.075 | | E(DIHE)=2891.436 E(IMPR)=260.226 E(VDW )=483.795 E(ELEC)=-20360.853 | | E(HARM)=0.000 E(CDIH)=25.882 E(NCS )=0.000 E(NOE )=87.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3121.683 E(kin)=8283.733 temperature=474.239 | | Etotal =-11405.417 grad(E)=36.250 E(BOND)=2942.698 E(ANGL)=2363.266 | | E(DIHE)=2878.499 E(IMPR)=255.581 E(VDW )=496.499 E(ELEC)=-20438.119 | | E(HARM)=0.000 E(CDIH)=23.720 E(NCS )=0.000 E(NOE )=72.440 | | 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)=28.366 E(kin)=50.635 temperature=2.899 | | Etotal =52.674 grad(E)=0.226 E(BOND)=52.831 E(ANGL)=54.448 | | E(DIHE)=9.492 E(IMPR)=14.170 E(VDW )=22.795 E(ELEC)=43.502 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=8.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3088.845 E(kin)=8321.437 temperature=476.398 | | Etotal =-11410.282 grad(E)=36.298 E(BOND)=2949.445 E(ANGL)=2363.243 | | E(DIHE)=2880.377 E(IMPR)=265.402 E(VDW )=475.514 E(ELEC)=-20446.058 | | E(HARM)=0.000 E(CDIH)=23.755 E(NCS )=0.000 E(NOE )=78.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.658 E(kin)=92.765 temperature=5.311 | | Etotal =78.397 grad(E)=0.355 E(BOND)=65.239 E(ANGL)=51.550 | | E(DIHE)=11.599 E(IMPR)=19.459 E(VDW )=31.288 E(ELEC)=58.230 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=11.150 | | 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 747777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3013.892 E(kin)=8294.201 temperature=474.839 | | Etotal =-11308.093 grad(E)=36.257 E(BOND)=2872.319 E(ANGL)=2415.219 | | E(DIHE)=2890.577 E(IMPR)=266.069 E(VDW )=546.958 E(ELEC)=-20398.674 | | E(HARM)=0.000 E(CDIH)=24.656 E(NCS )=0.000 E(NOE )=74.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3052.983 E(kin)=8289.283 temperature=474.557 | | Etotal =-11342.266 grad(E)=36.285 E(BOND)=2945.935 E(ANGL)=2410.566 | | E(DIHE)=2891.106 E(IMPR)=248.989 E(VDW )=537.871 E(ELEC)=-20479.819 | | E(HARM)=0.000 E(CDIH)=24.344 E(NCS )=0.000 E(NOE )=78.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.843 E(kin)=51.112 temperature=2.926 | | Etotal =54.074 grad(E)=0.232 E(BOND)=51.305 E(ANGL)=30.908 | | E(DIHE)=13.139 E(IMPR)=8.044 E(VDW )=35.100 E(ELEC)=51.361 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=5.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3076.891 E(kin)=8310.719 temperature=475.784 | | Etotal =-11387.610 grad(E)=36.293 E(BOND)=2948.275 E(ANGL)=2379.018 | | E(DIHE)=2883.953 E(IMPR)=259.931 E(VDW )=496.300 E(ELEC)=-20457.311 | | E(HARM)=0.000 E(CDIH)=23.951 E(NCS )=0.000 E(NOE )=78.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=81.691 E(kin)=82.689 temperature=4.734 | | Etotal =78.103 grad(E)=0.320 E(BOND)=60.972 E(ANGL)=50.870 | | E(DIHE)=13.146 E(IMPR)=18.272 E(VDW )=43.902 E(ELEC)=58.250 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=9.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2946.442 E(kin)=8254.067 temperature=472.541 | | Etotal =-11200.509 grad(E)=36.581 E(BOND)=2923.880 E(ANGL)=2470.572 | | E(DIHE)=2890.335 E(IMPR)=284.534 E(VDW )=413.160 E(ELEC)=-20274.678 | | E(HARM)=0.000 E(CDIH)=22.390 E(NCS )=0.000 E(NOE )=69.298 | | 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)=-2972.068 E(kin)=8289.232 temperature=474.554 | | Etotal =-11261.300 grad(E)=36.290 E(BOND)=2942.692 E(ANGL)=2401.803 | | E(DIHE)=2896.595 E(IMPR)=262.001 E(VDW )=487.399 E(ELEC)=-20344.728 | | E(HARM)=0.000 E(CDIH)=19.624 E(NCS )=0.000 E(NOE )=73.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.589 E(kin)=35.653 temperature=2.041 | | Etotal =43.521 grad(E)=0.202 E(BOND)=53.133 E(ANGL)=40.132 | | E(DIHE)=15.019 E(IMPR)=13.059 E(VDW )=34.447 E(ELEC)=55.552 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=8.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3050.685 E(kin)=8305.347 temperature=475.477 | | Etotal =-11356.032 grad(E)=36.293 E(BOND)=2946.879 E(ANGL)=2384.714 | | E(DIHE)=2887.114 E(IMPR)=260.448 E(VDW )=494.075 E(ELEC)=-20429.166 | | E(HARM)=0.000 E(CDIH)=22.869 E(NCS )=0.000 E(NOE )=77.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.262 E(kin)=74.381 temperature=4.258 | | Etotal =89.666 grad(E)=0.295 E(BOND)=59.159 E(ANGL)=49.404 | | E(DIHE)=14.696 E(IMPR)=17.142 E(VDW )=41.917 E(ELEC)=75.451 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=9.550 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.09233 -0.00998 0.00625 ang. mom. [amu A/ps] : 182099.40043 171224.40674 -81857.31848 kin. ener. [Kcal/mol] : 3.03354 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3203.653 E(kin)=7872.751 temperature=450.711 | | Etotal =-11076.404 grad(E)=36.166 E(BOND)=2871.198 E(ANGL)=2533.546 | | E(DIHE)=2890.335 E(IMPR)=398.347 E(VDW )=413.160 E(ELEC)=-20274.678 | | E(HARM)=0.000 E(CDIH)=22.390 E(NCS )=0.000 E(NOE )=69.298 | | 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 748229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3835.414 E(kin)=7894.345 temperature=451.947 | | Etotal =-11729.760 grad(E)=34.683 E(BOND)=2678.110 E(ANGL)=2308.663 | | E(DIHE)=2882.423 E(IMPR)=296.978 E(VDW )=468.570 E(ELEC)=-20455.058 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=75.593 | | 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)=-3626.717 E(kin)=7937.291 temperature=454.406 | | Etotal =-11564.008 grad(E)=34.613 E(BOND)=2696.804 E(ANGL)=2300.354 | | E(DIHE)=2896.760 E(IMPR)=308.769 E(VDW )=463.226 E(ELEC)=-20324.033 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=77.711 | | 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)=158.912 E(kin)=96.774 temperature=5.540 | | Etotal =134.878 grad(E)=0.462 E(BOND)=63.218 E(ANGL)=57.210 | | E(DIHE)=12.245 E(IMPR)=24.600 E(VDW )=32.190 E(ELEC)=67.407 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=5.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3935.905 E(kin)=7809.100 temperature=447.067 | | Etotal =-11745.005 grad(E)=34.665 E(BOND)=2743.261 E(ANGL)=2239.663 | | E(DIHE)=2862.207 E(IMPR)=302.249 E(VDW )=485.682 E(ELEC)=-20497.993 | | E(HARM)=0.000 E(CDIH)=22.767 E(NCS )=0.000 E(NOE )=97.159 | | 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)=-3904.679 E(kin)=7871.238 temperature=450.624 | | Etotal =-11775.917 grad(E)=34.262 E(BOND)=2672.311 E(ANGL)=2278.410 | | E(DIHE)=2875.298 E(IMPR)=288.015 E(VDW )=483.254 E(ELEC)=-20473.584 | | E(HARM)=0.000 E(CDIH)=19.922 E(NCS )=0.000 E(NOE )=80.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.945 E(kin)=58.670 temperature=3.359 | | Etotal =67.463 grad(E)=0.310 E(BOND)=62.448 E(ANGL)=43.717 | | E(DIHE)=13.088 E(IMPR)=9.978 E(VDW )=34.386 E(ELEC)=76.101 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=9.896 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3765.698 E(kin)=7904.265 temperature=452.515 | | Etotal =-11669.963 grad(E)=34.437 E(BOND)=2684.557 E(ANGL)=2289.382 | | E(DIHE)=2886.029 E(IMPR)=298.392 E(VDW )=473.240 E(ELEC)=-20398.808 | | E(HARM)=0.000 E(CDIH)=18.161 E(NCS )=0.000 E(NOE )=79.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.942 E(kin)=86.570 temperature=4.956 | | Etotal =150.327 grad(E)=0.431 E(BOND)=64.016 E(ANGL)=52.081 | | E(DIHE)=16.607 E(IMPR)=21.449 E(VDW )=34.779 E(ELEC)=103.725 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=8.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3934.173 E(kin)=7995.176 temperature=457.720 | | Etotal =-11929.349 grad(E)=33.686 E(BOND)=2635.603 E(ANGL)=2157.492 | | E(DIHE)=2891.350 E(IMPR)=295.466 E(VDW )=515.472 E(ELEC)=-20521.211 | | E(HARM)=0.000 E(CDIH)=23.561 E(NCS )=0.000 E(NOE )=72.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3928.089 E(kin)=7862.724 temperature=450.137 | | Etotal =-11790.813 grad(E)=34.198 E(BOND)=2666.614 E(ANGL)=2240.115 | | E(DIHE)=2878.751 E(IMPR)=291.118 E(VDW )=517.973 E(ELEC)=-20485.088 | | E(HARM)=0.000 E(CDIH)=19.848 E(NCS )=0.000 E(NOE )=79.856 | | 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)=26.370 E(kin)=68.429 temperature=3.918 | | Etotal =73.894 grad(E)=0.451 E(BOND)=61.093 E(ANGL)=46.665 | | E(DIHE)=7.868 E(IMPR)=8.838 E(VDW )=53.038 E(ELEC)=39.008 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=6.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3819.828 E(kin)=7890.418 temperature=451.722 | | Etotal =-11710.246 grad(E)=34.358 E(BOND)=2678.576 E(ANGL)=2272.960 | | E(DIHE)=2883.603 E(IMPR)=295.967 E(VDW )=488.151 E(ELEC)=-20427.568 | | E(HARM)=0.000 E(CDIH)=18.723 E(NCS )=0.000 E(NOE )=79.341 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.089 E(kin)=83.310 temperature=4.769 | | Etotal =141.884 grad(E)=0.452 E(BOND)=63.622 E(ANGL)=55.440 | | E(DIHE)=14.706 E(IMPR)=18.561 E(VDW )=46.784 E(ELEC)=96.613 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=7.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4058.103 E(kin)=7866.474 temperature=450.352 | | Etotal =-11924.577 grad(E)=33.624 E(BOND)=2669.386 E(ANGL)=2119.573 | | E(DIHE)=2883.053 E(IMPR)=293.945 E(VDW )=586.030 E(ELEC)=-20582.021 | | E(HARM)=0.000 E(CDIH)=25.809 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4055.725 E(kin)=7871.917 temperature=450.663 | | Etotal =-11927.642 grad(E)=34.083 E(BOND)=2646.233 E(ANGL)=2204.955 | | E(DIHE)=2876.909 E(IMPR)=287.056 E(VDW )=569.524 E(ELEC)=-20616.273 | | E(HARM)=0.000 E(CDIH)=19.502 E(NCS )=0.000 E(NOE )=84.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.077 E(kin)=60.742 temperature=3.477 | | Etotal =69.247 grad(E)=0.456 E(BOND)=43.774 E(ANGL)=49.609 | | E(DIHE)=8.768 E(IMPR)=11.935 E(VDW )=31.847 E(ELEC)=52.968 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=7.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3878.802 E(kin)=7885.793 temperature=451.457 | | Etotal =-11764.595 grad(E)=34.289 E(BOND)=2670.490 E(ANGL)=2255.959 | | E(DIHE)=2881.930 E(IMPR)=293.740 E(VDW )=508.494 E(ELEC)=-20474.744 | | E(HARM)=0.000 E(CDIH)=18.918 E(NCS )=0.000 E(NOE )=80.619 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.748 E(kin)=78.690 temperature=4.505 | | Etotal =158.614 grad(E)=0.468 E(BOND)=60.918 E(ANGL)=61.543 | | E(DIHE)=13.777 E(IMPR)=17.575 E(VDW )=56.006 E(ELEC)=119.911 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=8.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.07028 0.00279 -0.01039 ang. mom. [amu A/ps] :-160528.93969 381535.76124 110951.32937 kin. ener. [Kcal/mol] : 1.76978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4234.277 E(kin)=7558.623 temperature=432.727 | | Etotal =-11792.900 grad(E)=33.317 E(BOND)=2624.082 E(ANGL)=2178.976 | | E(DIHE)=2883.053 E(IMPR)=411.523 E(VDW )=586.030 E(ELEC)=-20582.021 | | E(HARM)=0.000 E(CDIH)=25.809 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 | ------------------------------------------------------------------------------- NBONDS: found 750995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4662.022 E(kin)=7489.420 temperature=428.765 | | Etotal =-12151.441 grad(E)=32.574 E(BOND)=2492.908 E(ANGL)=2038.743 | | E(DIHE)=2880.083 E(IMPR)=307.001 E(VDW )=437.433 E(ELEC)=-20393.899 | | E(HARM)=0.000 E(CDIH)=21.155 E(NCS )=0.000 E(NOE )=65.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4590.400 E(kin)=7474.577 temperature=427.916 | | Etotal =-12064.977 grad(E)=32.782 E(BOND)=2509.613 E(ANGL)=2139.696 | | E(DIHE)=2868.940 E(IMPR)=343.541 E(VDW )=493.351 E(ELEC)=-20520.555 | | E(HARM)=0.000 E(CDIH)=20.584 E(NCS )=0.000 E(NOE )=79.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.002 E(kin)=79.320 temperature=4.541 | | Etotal =73.386 grad(E)=0.266 E(BOND)=49.657 E(ANGL)=40.406 | | E(DIHE)=7.658 E(IMPR)=24.554 E(VDW )=75.539 E(ELEC)=89.583 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4875.886 E(kin)=7482.883 temperature=428.391 | | Etotal =-12358.769 grad(E)=32.355 E(BOND)=2513.108 E(ANGL)=2046.900 | | E(DIHE)=2881.857 E(IMPR)=307.335 E(VDW )=504.317 E(ELEC)=-20710.243 | | E(HARM)=0.000 E(CDIH)=13.986 E(NCS )=0.000 E(NOE )=83.972 | | 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)=-4766.464 E(kin)=7449.762 temperature=426.495 | | Etotal =-12216.226 grad(E)=32.575 E(BOND)=2494.730 E(ANGL)=2087.476 | | E(DIHE)=2889.163 E(IMPR)=316.048 E(VDW )=467.905 E(ELEC)=-20565.541 | | E(HARM)=0.000 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=73.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.247 E(kin)=43.404 temperature=2.485 | | Etotal =73.625 grad(E)=0.231 E(BOND)=42.995 E(ANGL)=35.766 | | E(DIHE)=10.964 E(IMPR)=10.169 E(VDW )=47.954 E(ELEC)=118.930 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=6.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4678.432 E(kin)=7462.170 temperature=427.205 | | Etotal =-12140.602 grad(E)=32.678 E(BOND)=2502.171 E(ANGL)=2113.586 | | E(DIHE)=2879.052 E(IMPR)=329.795 E(VDW )=480.628 E(ELEC)=-20543.048 | | E(HARM)=0.000 E(CDIH)=20.320 E(NCS )=0.000 E(NOE )=76.895 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.331 E(kin)=65.129 temperature=3.729 | | Etotal =105.462 grad(E)=0.270 E(BOND)=47.038 E(ANGL)=46.235 | | E(DIHE)=13.845 E(IMPR)=23.283 E(VDW )=64.535 E(ELEC)=107.660 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=7.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4853.953 E(kin)=7526.599 temperature=430.894 | | Etotal =-12380.552 grad(E)=32.140 E(BOND)=2425.637 E(ANGL)=2084.527 | | E(DIHE)=2875.050 E(IMPR)=307.987 E(VDW )=399.105 E(ELEC)=-20572.063 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=88.349 | | 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)=-4906.335 E(kin)=7421.630 temperature=424.884 | | Etotal =-12327.965 grad(E)=32.382 E(BOND)=2485.060 E(ANGL)=2084.053 | | E(DIHE)=2867.721 E(IMPR)=318.493 E(VDW )=486.382 E(ELEC)=-20663.220 | | E(HARM)=0.000 E(CDIH)=18.696 E(NCS )=0.000 E(NOE )=74.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.605 E(kin)=53.748 temperature=3.077 | | Etotal =64.311 grad(E)=0.249 E(BOND)=49.691 E(ANGL)=40.848 | | E(DIHE)=10.989 E(IMPR)=18.390 E(VDW )=37.618 E(ELEC)=51.138 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=6.896 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4754.400 E(kin)=7448.656 temperature=426.432 | | Etotal =-12203.056 grad(E)=32.580 E(BOND)=2496.468 E(ANGL)=2103.742 | | E(DIHE)=2875.275 E(IMPR)=326.027 E(VDW )=482.546 E(ELEC)=-20583.105 | | E(HARM)=0.000 E(CDIH)=19.778 E(NCS )=0.000 E(NOE )=76.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.803 E(kin)=64.467 temperature=3.691 | | Etotal =128.820 grad(E)=0.298 E(BOND)=48.613 E(ANGL)=46.638 | | E(DIHE)=14.020 E(IMPR)=22.417 E(VDW )=57.058 E(ELEC)=108.665 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=7.352 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4895.335 E(kin)=7390.433 temperature=423.098 | | Etotal =-12285.769 grad(E)=32.974 E(BOND)=2558.757 E(ANGL)=2117.450 | | E(DIHE)=2895.311 E(IMPR)=310.152 E(VDW )=604.093 E(ELEC)=-20871.184 | | E(HARM)=0.000 E(CDIH)=25.518 E(NCS )=0.000 E(NOE )=74.135 | | 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)=-4854.247 E(kin)=7427.857 temperature=425.241 | | Etotal =-12282.104 grad(E)=32.483 E(BOND)=2491.705 E(ANGL)=2091.065 | | E(DIHE)=2876.835 E(IMPR)=315.920 E(VDW )=499.230 E(ELEC)=-20655.067 | | E(HARM)=0.000 E(CDIH)=18.617 E(NCS )=0.000 E(NOE )=79.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.778 E(kin)=49.511 temperature=2.834 | | Etotal =52.361 grad(E)=0.279 E(BOND)=56.671 E(ANGL)=35.111 | | E(DIHE)=13.311 E(IMPR)=10.116 E(VDW )=73.384 E(ELEC)=113.189 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4779.361 E(kin)=7443.457 temperature=426.134 | | Etotal =-12222.818 grad(E)=32.555 E(BOND)=2495.277 E(ANGL)=2100.572 | | E(DIHE)=2875.665 E(IMPR)=323.500 E(VDW )=486.717 E(ELEC)=-20601.096 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=77.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.646 E(kin)=61.733 temperature=3.534 | | Etotal =119.595 grad(E)=0.296 E(BOND)=50.789 E(ANGL)=44.381 | | E(DIHE)=13.863 E(IMPR)=20.534 E(VDW )=61.969 E(ELEC)=114.149 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=7.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.02597 0.00605 -0.03945 ang. mom. [amu A/ps] :-195352.37808 70830.94102-271489.38682 kin. ener. [Kcal/mol] : 0.79403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5250.648 E(kin)=6896.884 temperature=394.843 | | Etotal =-12147.532 grad(E)=32.753 E(BOND)=2517.277 E(ANGL)=2173.106 | | E(DIHE)=2895.311 E(IMPR)=434.213 E(VDW )=604.093 E(ELEC)=-20871.184 | | E(HARM)=0.000 E(CDIH)=25.518 E(NCS )=0.000 E(NOE )=74.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5821.121 E(kin)=7027.902 temperature=402.344 | | Etotal =-12849.023 grad(E)=31.125 E(BOND)=2295.946 E(ANGL)=1976.002 | | E(DIHE)=2905.860 E(IMPR)=331.735 E(VDW )=502.373 E(ELEC)=-20955.184 | | E(HARM)=0.000 E(CDIH)=17.673 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5572.632 E(kin)=7057.910 temperature=404.062 | | Etotal =-12630.542 grad(E)=31.680 E(BOND)=2372.652 E(ANGL)=2013.077 | | E(DIHE)=2887.801 E(IMPR)=343.213 E(VDW )=531.346 E(ELEC)=-20870.073 | | E(HARM)=0.000 E(CDIH)=16.517 E(NCS )=0.000 E(NOE )=74.925 | | 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)=175.842 E(kin)=57.330 temperature=3.282 | | Etotal =164.372 grad(E)=0.376 E(BOND)=61.847 E(ANGL)=41.307 | | E(DIHE)=12.927 E(IMPR)=27.153 E(VDW )=53.733 E(ELEC)=53.837 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=6.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5894.325 E(kin)=6997.198 temperature=400.586 | | Etotal =-12891.523 grad(E)=31.192 E(BOND)=2306.357 E(ANGL)=1946.754 | | E(DIHE)=2863.215 E(IMPR)=308.923 E(VDW )=662.161 E(ELEC)=-21065.971 | | E(HARM)=0.000 E(CDIH)=22.544 E(NCS )=0.000 E(NOE )=64.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5833.788 E(kin)=6995.101 temperature=400.466 | | Etotal =-12828.889 grad(E)=31.358 E(BOND)=2349.367 E(ANGL)=1957.889 | | E(DIHE)=2877.449 E(IMPR)=317.184 E(VDW )=626.516 E(ELEC)=-21047.237 | | E(HARM)=0.000 E(CDIH)=14.826 E(NCS )=0.000 E(NOE )=75.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.182 E(kin)=49.211 temperature=2.817 | | Etotal =66.720 grad(E)=0.221 E(BOND)=47.070 E(ANGL)=32.299 | | E(DIHE)=10.566 E(IMPR)=18.240 E(VDW )=52.377 E(ELEC)=60.285 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=6.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5703.210 E(kin)=7026.506 temperature=402.264 | | Etotal =-12729.715 grad(E)=31.519 E(BOND)=2361.009 E(ANGL)=1985.483 | | E(DIHE)=2882.625 E(IMPR)=330.199 E(VDW )=578.931 E(ELEC)=-20958.655 | | E(HARM)=0.000 E(CDIH)=15.671 E(NCS )=0.000 E(NOE )=75.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.116 E(kin)=61.972 temperature=3.548 | | Etotal =159.907 grad(E)=0.348 E(BOND)=56.177 E(ANGL)=46.219 | | E(DIHE)=12.890 E(IMPR)=26.540 E(VDW )=71.271 E(ELEC)=105.419 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=6.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5811.983 E(kin)=7059.245 temperature=404.138 | | Etotal =-12871.228 grad(E)=31.135 E(BOND)=2284.987 E(ANGL)=1925.991 | | E(DIHE)=2866.463 E(IMPR)=320.092 E(VDW )=630.043 E(ELEC)=-20985.569 | | E(HARM)=0.000 E(CDIH)=19.075 E(NCS )=0.000 E(NOE )=67.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5839.013 E(kin)=6979.052 temperature=399.547 | | Etotal =-12818.066 grad(E)=31.333 E(BOND)=2345.295 E(ANGL)=1953.214 | | E(DIHE)=2878.787 E(IMPR)=314.063 E(VDW )=671.778 E(ELEC)=-21073.151 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=74.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.633 E(kin)=39.988 temperature=2.289 | | Etotal =40.977 grad(E)=0.140 E(BOND)=48.888 E(ANGL)=31.645 | | E(DIHE)=10.255 E(IMPR)=10.049 E(VDW )=13.111 E(ELEC)=47.198 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=7.406 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5748.478 E(kin)=7010.688 temperature=401.358 | | Etotal =-12759.166 grad(E)=31.457 E(BOND)=2355.771 E(ANGL)=1974.727 | | E(DIHE)=2881.346 E(IMPR)=324.820 E(VDW )=609.880 E(ELEC)=-20996.820 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=74.980 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.368 E(kin)=59.948 temperature=3.432 | | Etotal =139.072 grad(E)=0.308 E(BOND)=54.364 E(ANGL)=44.602 | | E(DIHE)=12.211 E(IMPR)=23.687 E(VDW )=73.208 E(ELEC)=105.188 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=6.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5840.227 E(kin)=7021.410 temperature=401.972 | | Etotal =-12861.637 grad(E)=31.236 E(BOND)=2318.110 E(ANGL)=1948.366 | | E(DIHE)=2865.832 E(IMPR)=318.757 E(VDW )=601.480 E(ELEC)=-20998.764 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=70.566 | | 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)=-5864.413 E(kin)=6988.936 temperature=400.113 | | Etotal =-12853.349 grad(E)=31.293 E(BOND)=2340.318 E(ANGL)=1965.199 | | E(DIHE)=2858.263 E(IMPR)=318.157 E(VDW )=609.770 E(ELEC)=-21036.753 | | E(HARM)=0.000 E(CDIH)=15.923 E(NCS )=0.000 E(NOE )=75.774 | | 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)=21.411 E(kin)=41.091 temperature=2.352 | | Etotal =44.438 grad(E)=0.295 E(BOND)=42.890 E(ANGL)=40.483 | | E(DIHE)=5.151 E(IMPR)=6.481 E(VDW )=22.576 E(ELEC)=31.348 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=7.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5777.462 E(kin)=7005.250 temperature=401.047 | | Etotal =-12782.711 grad(E)=31.416 E(BOND)=2351.908 E(ANGL)=1972.345 | | E(DIHE)=2875.575 E(IMPR)=323.154 E(VDW )=609.853 E(ELEC)=-21006.804 | | E(HARM)=0.000 E(CDIH)=16.079 E(NCS )=0.000 E(NOE )=75.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.504 E(kin)=56.623 temperature=3.242 | | Etotal =129.084 grad(E)=0.313 E(BOND)=52.166 E(ANGL)=43.803 | | E(DIHE)=14.777 E(IMPR)=20.968 E(VDW )=64.397 E(ELEC)=94.038 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=6.792 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.01235 0.03292 0.03357 ang. mom. [amu A/ps] : 144059.38071 14370.06469 179982.55877 kin. ener. [Kcal/mol] : 0.82736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6175.031 E(kin)=6548.327 temperature=374.888 | | Etotal =-12723.358 grad(E)=31.099 E(BOND)=2277.570 E(ANGL)=1999.682 | | E(DIHE)=2865.832 E(IMPR)=446.260 E(VDW )=601.480 E(ELEC)=-20998.764 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=70.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6691.028 E(kin)=6554.139 temperature=375.221 | | Etotal =-13245.167 grad(E)=30.260 E(BOND)=2234.723 E(ANGL)=1854.282 | | E(DIHE)=2883.601 E(IMPR)=326.196 E(VDW )=700.575 E(ELEC)=-21329.458 | | E(HARM)=0.000 E(CDIH)=19.195 E(NCS )=0.000 E(NOE )=65.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6490.313 E(kin)=6613.226 temperature=378.604 | | Etotal =-13103.539 grad(E)=30.344 E(BOND)=2258.178 E(ANGL)=1886.006 | | E(DIHE)=2865.926 E(IMPR)=339.283 E(VDW )=618.533 E(ELEC)=-21168.310 | | E(HARM)=0.000 E(CDIH)=19.472 E(NCS )=0.000 E(NOE )=77.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.274 E(kin)=48.987 temperature=2.804 | | Etotal =135.223 grad(E)=0.253 E(BOND)=46.011 E(ANGL)=43.047 | | E(DIHE)=8.496 E(IMPR)=25.015 E(VDW )=49.887 E(ELEC)=116.691 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=9.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6791.325 E(kin)=6475.104 temperature=370.696 | | Etotal =-13266.429 grad(E)=30.507 E(BOND)=2269.542 E(ANGL)=1817.984 | | E(DIHE)=2880.603 E(IMPR)=294.534 E(VDW )=685.561 E(ELEC)=-21323.300 | | E(HARM)=0.000 E(CDIH)=29.492 E(NCS )=0.000 E(NOE )=79.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6736.023 E(kin)=6561.662 temperature=375.652 | | Etotal =-13297.686 grad(E)=30.055 E(BOND)=2233.972 E(ANGL)=1832.474 | | E(DIHE)=2883.785 E(IMPR)=309.394 E(VDW )=672.595 E(ELEC)=-21326.535 | | E(HARM)=0.000 E(CDIH)=17.853 E(NCS )=0.000 E(NOE )=78.776 | | 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)=28.457 E(kin)=36.858 temperature=2.110 | | Etotal =47.053 grad(E)=0.255 E(BOND)=42.935 E(ANGL)=41.834 | | E(DIHE)=3.864 E(IMPR)=16.275 E(VDW )=20.992 E(ELEC)=38.142 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6613.168 E(kin)=6587.444 temperature=377.128 | | Etotal =-13200.612 grad(E)=30.200 E(BOND)=2246.075 E(ANGL)=1859.240 | | E(DIHE)=2874.856 E(IMPR)=324.339 E(VDW )=645.564 E(ELEC)=-21247.423 | | E(HARM)=0.000 E(CDIH)=18.663 E(NCS )=0.000 E(NOE )=78.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.992 E(kin)=50.436 temperature=2.887 | | Etotal =140.260 grad(E)=0.292 E(BOND)=46.116 E(ANGL)=50.180 | | E(DIHE)=11.104 E(IMPR)=25.858 E(VDW )=46.855 E(ELEC)=117.451 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=8.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6822.820 E(kin)=6556.368 temperature=375.349 | | Etotal =-13379.189 grad(E)=30.038 E(BOND)=2194.761 E(ANGL)=1884.275 | | E(DIHE)=2860.937 E(IMPR)=306.850 E(VDW )=674.841 E(ELEC)=-21389.603 | | E(HARM)=0.000 E(CDIH)=13.944 E(NCS )=0.000 E(NOE )=74.807 | | 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)=-6784.333 E(kin)=6555.476 temperature=375.298 | | Etotal =-13339.809 grad(E)=29.972 E(BOND)=2226.643 E(ANGL)=1826.035 | | E(DIHE)=2869.459 E(IMPR)=304.083 E(VDW )=643.220 E(ELEC)=-21304.648 | | E(HARM)=0.000 E(CDIH)=16.345 E(NCS )=0.000 E(NOE )=79.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.831 E(kin)=47.296 temperature=2.708 | | Etotal =54.679 grad(E)=0.348 E(BOND)=38.339 E(ANGL)=35.895 | | E(DIHE)=8.910 E(IMPR)=10.566 E(VDW )=33.414 E(ELEC)=55.761 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=4.573 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6670.223 E(kin)=6576.788 temperature=376.518 | | Etotal =-13247.011 grad(E)=30.124 E(BOND)=2239.598 E(ANGL)=1848.171 | | E(DIHE)=2873.057 E(IMPR)=317.587 E(VDW )=644.782 E(ELEC)=-21266.498 | | E(HARM)=0.000 E(CDIH)=17.890 E(NCS )=0.000 E(NOE )=78.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.382 E(kin)=51.659 temperature=2.957 | | Etotal =135.712 grad(E)=0.330 E(BOND)=44.628 E(ANGL)=48.510 | | E(DIHE)=10.730 E(IMPR)=23.962 E(VDW )=42.860 E(ELEC)=104.693 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=7.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6828.173 E(kin)=6500.769 temperature=372.166 | | Etotal =-13328.941 grad(E)=30.119 E(BOND)=2208.124 E(ANGL)=1826.342 | | E(DIHE)=2869.363 E(IMPR)=317.101 E(VDW )=575.248 E(ELEC)=-21238.945 | | E(HARM)=0.000 E(CDIH)=19.566 E(NCS )=0.000 E(NOE )=94.259 | | 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)=-6813.755 E(kin)=6549.460 temperature=374.953 | | Etotal =-13363.215 grad(E)=29.998 E(BOND)=2226.650 E(ANGL)=1823.004 | | E(DIHE)=2856.669 E(IMPR)=309.038 E(VDW )=629.142 E(ELEC)=-21301.623 | | E(HARM)=0.000 E(CDIH)=15.802 E(NCS )=0.000 E(NOE )=78.103 | | 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)=18.185 E(kin)=31.066 temperature=1.778 | | Etotal =35.254 grad(E)=0.232 E(BOND)=35.045 E(ANGL)=32.493 | | E(DIHE)=7.215 E(IMPR)=9.057 E(VDW )=39.174 E(ELEC)=61.057 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=9.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6706.106 E(kin)=6569.956 temperature=376.127 | | Etotal =-13276.062 grad(E)=30.092 E(BOND)=2236.361 E(ANGL)=1841.880 | | E(DIHE)=2868.960 E(IMPR)=315.449 E(VDW )=640.872 E(ELEC)=-21275.279 | | E(HARM)=0.000 E(CDIH)=17.368 E(NCS )=0.000 E(NOE )=78.327 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.861 E(kin)=48.814 temperature=2.795 | | Etotal =129.057 grad(E)=0.313 E(BOND)=42.805 E(ANGL)=46.342 | | E(DIHE)=12.236 E(IMPR)=21.560 E(VDW )=42.512 E(ELEC)=96.870 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00397 0.02978 -0.01433 ang. mom. [amu A/ps] : -36641.21138 116899.78813 146459.13110 kin. ener. [Kcal/mol] : 0.38803 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7172.191 E(kin)=6014.274 temperature=344.314 | | Etotal =-13186.465 grad(E)=30.083 E(BOND)=2172.774 E(ANGL)=1877.328 | | E(DIHE)=2869.363 E(IMPR)=443.942 E(VDW )=575.248 E(ELEC)=-21238.945 | | E(HARM)=0.000 E(CDIH)=19.566 E(NCS )=0.000 E(NOE )=94.259 | | 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 754914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7551.379 E(kin)=6170.863 temperature=353.279 | | Etotal =-13722.243 grad(E)=29.225 E(BOND)=2085.052 E(ANGL)=1739.644 | | E(DIHE)=2864.632 E(IMPR)=309.292 E(VDW )=694.476 E(ELEC)=-21506.606 | | E(HARM)=0.000 E(CDIH)=16.337 E(NCS )=0.000 E(NOE )=74.930 | | 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)=-7406.843 E(kin)=6162.708 temperature=352.812 | | Etotal =-13569.552 grad(E)=29.591 E(BOND)=2164.485 E(ANGL)=1744.075 | | E(DIHE)=2861.502 E(IMPR)=325.260 E(VDW )=618.535 E(ELEC)=-21375.615 | | E(HARM)=0.000 E(CDIH)=14.278 E(NCS )=0.000 E(NOE )=77.929 | | 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)=119.010 E(kin)=58.670 temperature=3.359 | | Etotal =107.978 grad(E)=0.301 E(BOND)=41.579 E(ANGL)=37.415 | | E(DIHE)=6.249 E(IMPR)=27.928 E(VDW )=39.361 E(ELEC)=78.650 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=7.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7776.996 E(kin)=6157.185 temperature=352.496 | | Etotal =-13934.181 grad(E)=28.846 E(BOND)=2065.943 E(ANGL)=1663.861 | | E(DIHE)=2858.347 E(IMPR)=312.501 E(VDW )=705.131 E(ELEC)=-21628.817 | | E(HARM)=0.000 E(CDIH)=18.561 E(NCS )=0.000 E(NOE )=70.293 | | 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)=-7674.118 E(kin)=6140.383 temperature=351.534 | | Etotal =-13814.502 grad(E)=29.248 E(BOND)=2137.906 E(ANGL)=1695.460 | | E(DIHE)=2866.081 E(IMPR)=307.431 E(VDW )=763.709 E(ELEC)=-21672.246 | | E(HARM)=0.000 E(CDIH)=14.852 E(NCS )=0.000 E(NOE )=72.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.975 E(kin)=37.694 temperature=2.158 | | Etotal =62.728 grad(E)=0.237 E(BOND)=31.690 E(ANGL)=30.168 | | E(DIHE)=7.523 E(IMPR)=9.810 E(VDW )=28.388 E(ELEC)=57.950 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=4.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7540.481 E(kin)=6151.546 temperature=352.173 | | Etotal =-13692.027 grad(E)=29.419 E(BOND)=2151.195 E(ANGL)=1719.767 | | E(DIHE)=2863.791 E(IMPR)=316.345 E(VDW )=691.122 E(ELEC)=-21523.931 | | E(HARM)=0.000 E(CDIH)=14.565 E(NCS )=0.000 E(NOE )=75.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.984 E(kin)=50.558 temperature=2.894 | | Etotal =150.987 grad(E)=0.321 E(BOND)=39.283 E(ANGL)=41.783 | | E(DIHE)=7.285 E(IMPR)=22.750 E(VDW )=80.290 E(ELEC)=163.614 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7880.998 E(kin)=6139.203 temperature=351.466 | | Etotal =-14020.201 grad(E)=28.901 E(BOND)=2083.467 E(ANGL)=1686.045 | | E(DIHE)=2869.104 E(IMPR)=274.167 E(VDW )=763.010 E(ELEC)=-21787.445 | | E(HARM)=0.000 E(CDIH)=15.810 E(NCS )=0.000 E(NOE )=75.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7842.010 E(kin)=6126.412 temperature=350.734 | | Etotal =-13968.422 grad(E)=29.061 E(BOND)=2124.620 E(ANGL)=1692.149 | | E(DIHE)=2875.352 E(IMPR)=304.648 E(VDW )=745.448 E(ELEC)=-21808.403 | | E(HARM)=0.000 E(CDIH)=18.260 E(NCS )=0.000 E(NOE )=79.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.190 E(kin)=32.784 temperature=1.877 | | Etotal =52.798 grad(E)=0.258 E(BOND)=33.984 E(ANGL)=24.624 | | E(DIHE)=10.970 E(IMPR)=20.518 E(VDW )=27.229 E(ELEC)=57.196 | | E(HARM)=0.000 E(CDIH)=3.524 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 150 steps ----------------------------- | E(kin)+E(total)=-7640.991 E(kin)=6143.168 temperature=351.693 | | Etotal =-13784.158 grad(E)=29.300 E(BOND)=2142.337 E(ANGL)=1710.561 | | E(DIHE)=2867.645 E(IMPR)=312.446 E(VDW )=709.231 E(ELEC)=-21618.755 | | E(HARM)=0.000 E(CDIH)=15.797 E(NCS )=0.000 E(NOE )=76.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.532 E(kin)=46.933 temperature=2.687 | | Etotal =181.945 grad(E)=0.346 E(BOND)=39.632 E(ANGL)=39.185 | | E(DIHE)=10.256 E(IMPR)=22.711 E(VDW )=72.115 E(ELEC)=192.146 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7970.623 E(kin)=6141.019 temperature=351.570 | | Etotal =-14111.642 grad(E)=29.028 E(BOND)=2104.794 E(ANGL)=1682.932 | | E(DIHE)=2855.046 E(IMPR)=289.625 E(VDW )=829.789 E(ELEC)=-21976.241 | | E(HARM)=0.000 E(CDIH)=14.580 E(NCS )=0.000 E(NOE )=87.832 | | 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)=-7949.217 E(kin)=6125.948 temperature=350.707 | | Etotal =-14075.164 grad(E)=28.937 E(BOND)=2117.374 E(ANGL)=1699.062 | | E(DIHE)=2861.402 E(IMPR)=290.573 E(VDW )=822.593 E(ELEC)=-21955.466 | | E(HARM)=0.000 E(CDIH)=16.189 E(NCS )=0.000 E(NOE )=73.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.078 E(kin)=29.738 temperature=1.702 | | Etotal =33.897 grad(E)=0.150 E(BOND)=31.088 E(ANGL)=24.069 | | E(DIHE)=8.121 E(IMPR)=9.537 E(VDW )=43.414 E(ELEC)=54.927 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=6.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7718.047 E(kin)=6138.863 temperature=351.447 | | Etotal =-13856.910 grad(E)=29.209 E(BOND)=2136.096 E(ANGL)=1707.686 | | E(DIHE)=2866.084 E(IMPR)=306.978 E(VDW )=737.571 E(ELEC)=-21702.933 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=75.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.813 E(kin)=43.917 temperature=2.514 | | Etotal =202.468 grad(E)=0.346 E(BOND)=39.198 E(ANGL)=36.349 | | E(DIHE)=10.133 E(IMPR)=22.345 E(VDW )=82.348 E(ELEC)=222.939 | | E(HARM)=0.000 E(CDIH)=4.106 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.03432 -0.00133 0.05015 ang. mom. [amu A/ps] : 152446.94915 134469.98145 85804.81651 kin. ener. [Kcal/mol] : 1.29377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8308.904 E(kin)=5670.811 temperature=324.651 | | Etotal =-13979.715 grad(E)=29.052 E(BOND)=2070.380 E(ANGL)=1733.423 | | E(DIHE)=2855.046 E(IMPR)=405.476 E(VDW )=829.789 E(ELEC)=-21976.241 | | E(HARM)=0.000 E(CDIH)=14.580 E(NCS )=0.000 E(NOE )=87.832 | | 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 757708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8666.603 E(kin)=5634.082 temperature=322.548 | | Etotal =-14300.685 grad(E)=28.711 E(BOND)=2092.125 E(ANGL)=1619.474 | | E(DIHE)=2890.429 E(IMPR)=291.568 E(VDW )=691.984 E(ELEC)=-21979.793 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=77.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8571.000 E(kin)=5719.506 temperature=327.439 | | Etotal =-14290.506 grad(E)=28.559 E(BOND)=2048.403 E(ANGL)=1633.503 | | E(DIHE)=2874.194 E(IMPR)=307.015 E(VDW )=740.393 E(ELEC)=-21984.345 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=72.902 | | 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)=125.058 E(kin)=53.053 temperature=3.037 | | Etotal =99.155 grad(E)=0.209 E(BOND)=38.528 E(ANGL)=36.459 | | E(DIHE)=9.757 E(IMPR)=26.224 E(VDW )=43.175 E(ELEC)=30.405 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=8.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8794.065 E(kin)=5688.307 temperature=325.653 | | Etotal =-14482.371 grad(E)=28.203 E(BOND)=2049.602 E(ANGL)=1611.234 | | E(DIHE)=2884.137 E(IMPR)=278.854 E(VDW )=687.531 E(ELEC)=-22078.397 | | E(HARM)=0.000 E(CDIH)=11.115 E(NCS )=0.000 E(NOE )=73.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8740.003 E(kin)=5694.230 temperature=325.992 | | Etotal =-14434.233 grad(E)=28.339 E(BOND)=2021.521 E(ANGL)=1587.999 | | E(DIHE)=2880.890 E(IMPR)=298.730 E(VDW )=678.896 E(ELEC)=-21995.198 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=76.693 | | 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)=31.622 E(kin)=42.396 temperature=2.427 | | Etotal =45.425 grad(E)=0.206 E(BOND)=27.111 E(ANGL)=33.575 | | E(DIHE)=6.193 E(IMPR)=8.564 E(VDW )=16.369 E(ELEC)=35.929 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=6.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8655.501 E(kin)=5706.868 temperature=326.715 | | Etotal =-14362.369 grad(E)=28.449 E(BOND)=2034.962 E(ANGL)=1610.751 | | E(DIHE)=2877.542 E(IMPR)=302.872 E(VDW )=709.645 E(ELEC)=-21989.772 | | E(HARM)=0.000 E(CDIH)=16.833 E(NCS )=0.000 E(NOE )=74.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.339 E(kin)=49.656 temperature=2.843 | | Etotal =105.413 grad(E)=0.235 E(BOND)=35.922 E(ANGL)=41.784 | | E(DIHE)=8.831 E(IMPR)=19.942 E(VDW )=44.849 E(ELEC)=33.721 | | E(HARM)=0.000 E(CDIH)=3.585 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 | ------------------------------------------------------------------------------- NBONDS: found 757930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8965.498 E(kin)=5735.465 temperature=328.352 | | Etotal =-14700.963 grad(E)=27.721 E(BOND)=2007.574 E(ANGL)=1543.845 | | E(DIHE)=2882.800 E(IMPR)=287.601 E(VDW )=821.360 E(ELEC)=-22325.500 | | E(HARM)=0.000 E(CDIH)=12.368 E(NCS )=0.000 E(NOE )=68.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8885.702 E(kin)=5698.155 temperature=326.216 | | Etotal =-14583.857 grad(E)=28.183 E(BOND)=2021.648 E(ANGL)=1582.215 | | E(DIHE)=2879.981 E(IMPR)=286.759 E(VDW )=777.033 E(ELEC)=-22215.859 | | E(HARM)=0.000 E(CDIH)=13.203 E(NCS )=0.000 E(NOE )=71.162 | | 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)=61.919 E(kin)=37.032 temperature=2.120 | | Etotal =70.070 grad(E)=0.234 E(BOND)=37.902 E(ANGL)=39.580 | | E(DIHE)=7.489 E(IMPR)=12.690 E(VDW )=47.767 E(ELEC)=77.785 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8732.235 E(kin)=5703.964 temperature=326.549 | | Etotal =-14436.199 grad(E)=28.360 E(BOND)=2030.524 E(ANGL)=1601.239 | | E(DIHE)=2878.355 E(IMPR)=297.501 E(VDW )=732.107 E(ELEC)=-22065.134 | | E(HARM)=0.000 E(CDIH)=15.623 E(NCS )=0.000 E(NOE )=73.586 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.843 E(kin)=46.020 temperature=2.635 | | Etotal =141.231 grad(E)=0.266 E(BOND)=37.128 E(ANGL)=43.210 | | E(DIHE)=8.486 E(IMPR)=19.403 E(VDW )=55.774 E(ELEC)=118.886 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=6.803 | | 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 759218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8973.727 E(kin)=5690.504 temperature=325.778 | | Etotal =-14664.231 grad(E)=28.040 E(BOND)=2022.451 E(ANGL)=1577.832 | | E(DIHE)=2863.510 E(IMPR)=274.908 E(VDW )=770.705 E(ELEC)=-22252.238 | | E(HARM)=0.000 E(CDIH)=12.450 E(NCS )=0.000 E(NOE )=66.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8962.797 E(kin)=5677.827 temperature=325.053 | | Etotal =-14640.624 grad(E)=28.063 E(BOND)=2009.524 E(ANGL)=1575.386 | | E(DIHE)=2865.504 E(IMPR)=290.575 E(VDW )=820.532 E(ELEC)=-22290.892 | | E(HARM)=0.000 E(CDIH)=14.267 E(NCS )=0.000 E(NOE )=74.479 | | 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)=15.724 E(kin)=37.414 temperature=2.142 | | Etotal =37.825 grad(E)=0.188 E(BOND)=26.936 E(ANGL)=33.719 | | E(DIHE)=6.221 E(IMPR)=13.493 E(VDW )=20.427 E(ELEC)=39.834 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=4.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8789.875 E(kin)=5697.430 temperature=326.175 | | Etotal =-14487.305 grad(E)=28.286 E(BOND)=2025.274 E(ANGL)=1594.776 | | E(DIHE)=2875.142 E(IMPR)=295.770 E(VDW )=754.214 E(ELEC)=-22121.574 | | E(HARM)=0.000 E(CDIH)=15.284 E(NCS )=0.000 E(NOE )=73.809 | | 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 200 steps ----------------------- | E(kin)+E(total)=165.981 E(kin)=45.458 temperature=2.602 | | Etotal =152.161 grad(E)=0.280 E(BOND)=36.027 E(ANGL)=42.543 | | E(DIHE)=9.729 E(IMPR)=18.354 E(VDW )=62.477 E(ELEC)=143.364 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.02664 0.02240 -0.03340 ang. mom. [amu A/ps] :-184320.00951-229835.85449 -52249.02164 kin. ener. [Kcal/mol] : 0.81480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9336.907 E(kin)=5207.170 temperature=298.108 | | Etotal =-14544.077 grad(E)=28.097 E(BOND)=1989.201 E(ANGL)=1623.148 | | E(DIHE)=2863.510 E(IMPR)=382.996 E(VDW )=770.705 E(ELEC)=-22252.238 | | E(HARM)=0.000 E(CDIH)=12.450 E(NCS )=0.000 E(NOE )=66.152 | | 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 760485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9791.465 E(kin)=5233.110 temperature=299.593 | | Etotal =-15024.576 grad(E)=27.521 E(BOND)=1944.933 E(ANGL)=1464.497 | | E(DIHE)=2878.227 E(IMPR)=275.704 E(VDW )=794.093 E(ELEC)=-22463.327 | | E(HARM)=0.000 E(CDIH)=14.941 E(NCS )=0.000 E(NOE )=66.356 | | 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)=-9630.086 E(kin)=5297.089 temperature=303.256 | | Etotal =-14927.175 grad(E)=27.247 E(BOND)=1932.451 E(ANGL)=1500.235 | | E(DIHE)=2869.305 E(IMPR)=294.764 E(VDW )=765.935 E(ELEC)=-22377.694 | | E(HARM)=0.000 E(CDIH)=14.170 E(NCS )=0.000 E(NOE )=73.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.688 E(kin)=46.057 temperature=2.637 | | Etotal =115.008 grad(E)=0.307 E(BOND)=34.486 E(ANGL)=39.961 | | E(DIHE)=8.233 E(IMPR)=23.802 E(VDW )=34.727 E(ELEC)=95.861 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9860.945 E(kin)=5262.475 temperature=301.274 | | Etotal =-15123.420 grad(E)=26.977 E(BOND)=1914.760 E(ANGL)=1414.103 | | E(DIHE)=2873.774 E(IMPR)=262.904 E(VDW )=908.659 E(ELEC)=-22587.741 | | E(HARM)=0.000 E(CDIH)=12.087 E(NCS )=0.000 E(NOE )=78.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9810.128 E(kin)=5248.590 temperature=300.479 | | Etotal =-15058.718 grad(E)=26.989 E(BOND)=1919.653 E(ANGL)=1473.982 | | E(DIHE)=2877.673 E(IMPR)=280.287 E(VDW )=845.713 E(ELEC)=-22540.786 | | E(HARM)=0.000 E(CDIH)=14.775 E(NCS )=0.000 E(NOE )=69.986 | | 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)=23.014 E(kin)=41.575 temperature=2.380 | | Etotal =51.714 grad(E)=0.375 E(BOND)=34.260 E(ANGL)=39.915 | | E(DIHE)=5.643 E(IMPR)=12.895 E(VDW )=38.336 E(ELEC)=63.967 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=2.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9720.107 E(kin)=5272.839 temperature=301.867 | | Etotal =-14992.946 grad(E)=27.118 E(BOND)=1926.052 E(ANGL)=1487.109 | | E(DIHE)=2873.489 E(IMPR)=287.525 E(VDW )=805.824 E(ELEC)=-22459.240 | | E(HARM)=0.000 E(CDIH)=14.473 E(NCS )=0.000 E(NOE )=71.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.111 E(kin)=50.129 temperature=2.870 | | Etotal =110.799 grad(E)=0.366 E(BOND)=34.964 E(ANGL)=42.040 | | E(DIHE)=8.205 E(IMPR)=20.465 E(VDW )=54.120 E(ELEC)=115.284 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=4.525 | | 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 761699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9945.394 E(kin)=5279.874 temperature=302.270 | | Etotal =-15225.268 grad(E)=26.543 E(BOND)=1898.519 E(ANGL)=1385.936 | | E(DIHE)=2885.852 E(IMPR)=292.471 E(VDW )=829.176 E(ELEC)=-22599.171 | | E(HARM)=0.000 E(CDIH)=13.617 E(NCS )=0.000 E(NOE )=68.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9919.926 E(kin)=5250.781 temperature=300.604 | | Etotal =-15170.708 grad(E)=26.802 E(BOND)=1905.779 E(ANGL)=1442.267 | | E(DIHE)=2875.587 E(IMPR)=283.641 E(VDW )=869.122 E(ELEC)=-22640.199 | | E(HARM)=0.000 E(CDIH)=14.238 E(NCS )=0.000 E(NOE )=78.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.158 E(kin)=35.187 temperature=2.014 | | Etotal =37.963 grad(E)=0.289 E(BOND)=35.461 E(ANGL)=31.775 | | E(DIHE)=5.593 E(IMPR)=12.385 E(VDW )=30.944 E(ELEC)=35.893 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=6.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9786.713 E(kin)=5265.487 temperature=301.446 | | Etotal =-15052.200 grad(E)=27.012 E(BOND)=1919.294 E(ANGL)=1472.161 | | E(DIHE)=2874.188 E(IMPR)=286.231 E(VDW )=826.923 E(ELEC)=-22519.560 | | E(HARM)=0.000 E(CDIH)=14.394 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.957 E(kin)=46.863 temperature=2.683 | | Etotal =125.247 grad(E)=0.373 E(BOND)=36.407 E(ANGL)=44.290 | | E(DIHE)=7.502 E(IMPR)=18.267 E(VDW )=56.233 E(ELEC)=128.711 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=6.219 | | 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 763270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9898.927 E(kin)=5266.812 temperature=301.522 | | Etotal =-15165.739 grad(E)=26.483 E(BOND)=1933.465 E(ANGL)=1449.478 | | E(DIHE)=2877.033 E(IMPR)=289.312 E(VDW )=912.221 E(ELEC)=-22705.921 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=64.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9904.396 E(kin)=5233.536 temperature=299.617 | | Etotal =-15137.932 grad(E)=26.778 E(BOND)=1895.153 E(ANGL)=1456.465 | | E(DIHE)=2872.389 E(IMPR)=277.041 E(VDW )=854.380 E(ELEC)=-22581.630 | | E(HARM)=0.000 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=75.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.087 E(kin)=35.155 temperature=2.013 | | Etotal =37.369 grad(E)=0.263 E(BOND)=36.639 E(ANGL)=31.624 | | E(DIHE)=4.742 E(IMPR)=12.431 E(VDW )=27.846 E(ELEC)=50.061 | | E(HARM)=0.000 E(CDIH)=2.691 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 200 steps ----------------------------- | E(kin)+E(total)=-9816.134 E(kin)=5257.499 temperature=300.989 | | Etotal =-15073.633 grad(E)=26.954 E(BOND)=1913.259 E(ANGL)=1468.237 | | E(DIHE)=2873.738 E(IMPR)=283.933 E(VDW )=833.787 E(ELEC)=-22535.077 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=74.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.976 E(kin)=46.340 temperature=2.653 | | Etotal =116.156 grad(E)=0.364 E(BOND)=37.934 E(ANGL)=42.041 | | E(DIHE)=6.960 E(IMPR)=17.456 E(VDW )=52.027 E(ELEC)=117.362 | | E(HARM)=0.000 E(CDIH)=2.773 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.03043 -0.03900 -0.04841 ang. mom. [amu A/ps] : 106829.42970-395148.07674 30863.61346 kin. ener. [Kcal/mol] : 1.67737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10213.840 E(kin)=4843.619 temperature=277.295 | | Etotal =-15057.459 grad(E)=26.738 E(BOND)=1905.163 E(ANGL)=1493.778 | | E(DIHE)=2877.033 E(IMPR)=381.595 E(VDW )=912.221 E(ELEC)=-22705.921 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=64.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10695.344 E(kin)=4800.211 temperature=274.810 | | Etotal =-15495.556 grad(E)=25.893 E(BOND)=1853.582 E(ANGL)=1350.807 | | E(DIHE)=2895.230 E(IMPR)=284.793 E(VDW )=898.040 E(ELEC)=-22867.760 | | E(HARM)=0.000 E(CDIH)=14.866 E(NCS )=0.000 E(NOE )=74.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10566.640 E(kin)=4861.059 temperature=278.293 | | Etotal =-15427.699 grad(E)=26.063 E(BOND)=1836.511 E(ANGL)=1369.775 | | E(DIHE)=2874.093 E(IMPR)=286.759 E(VDW )=880.576 E(ELEC)=-22759.062 | | E(HARM)=0.000 E(CDIH)=13.465 E(NCS )=0.000 E(NOE )=70.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.493 E(kin)=55.537 temperature=3.179 | | Etotal =104.858 grad(E)=0.237 E(BOND)=35.498 E(ANGL)=29.165 | | E(DIHE)=9.851 E(IMPR)=20.013 E(VDW )=20.082 E(ELEC)=54.527 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=4.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10867.193 E(kin)=4768.181 temperature=272.976 | | Etotal =-15635.374 grad(E)=26.023 E(BOND)=1873.524 E(ANGL)=1346.689 | | E(DIHE)=2877.448 E(IMPR)=277.423 E(VDW )=955.154 E(ELEC)=-23045.349 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=69.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10793.980 E(kin)=4825.182 temperature=276.239 | | Etotal =-15619.162 grad(E)=25.773 E(BOND)=1814.190 E(ANGL)=1338.615 | | E(DIHE)=2879.748 E(IMPR)=278.656 E(VDW )=910.000 E(ELEC)=-22928.531 | | E(HARM)=0.000 E(CDIH)=12.336 E(NCS )=0.000 E(NOE )=75.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.578 E(kin)=33.292 temperature=1.906 | | Etotal =73.348 grad(E)=0.173 E(BOND)=40.133 E(ANGL)=28.872 | | E(DIHE)=6.192 E(IMPR)=11.898 E(VDW )=37.711 E(ELEC)=70.581 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=4.640 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10680.310 E(kin)=4843.121 temperature=277.266 | | Etotal =-15523.430 grad(E)=25.918 E(BOND)=1825.351 E(ANGL)=1354.195 | | E(DIHE)=2876.920 E(IMPR)=282.707 E(VDW )=895.288 E(ELEC)=-22843.796 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=73.005 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.489 E(kin)=49.175 temperature=2.815 | | Etotal =131.727 grad(E)=0.253 E(BOND)=39.496 E(ANGL)=32.937 | | E(DIHE)=8.700 E(IMPR)=16.955 E(VDW )=33.603 E(ELEC)=105.628 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=5.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10969.353 E(kin)=4790.827 temperature=274.272 | | Etotal =-15760.180 grad(E)=25.596 E(BOND)=1794.574 E(ANGL)=1328.323 | | E(DIHE)=2858.809 E(IMPR)=273.835 E(VDW )=978.766 E(ELEC)=-23085.676 | | E(HARM)=0.000 E(CDIH)=15.757 E(NCS )=0.000 E(NOE )=75.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10908.955 E(kin)=4815.973 temperature=275.712 | | Etotal =-15724.928 grad(E)=25.613 E(BOND)=1811.451 E(ANGL)=1329.469 | | E(DIHE)=2865.392 E(IMPR)=274.407 E(VDW )=942.047 E(ELEC)=-23029.808 | | E(HARM)=0.000 E(CDIH)=11.023 E(NCS )=0.000 E(NOE )=71.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.249 E(kin)=26.423 temperature=1.513 | | Etotal =38.053 grad(E)=0.109 E(BOND)=33.008 E(ANGL)=20.053 | | E(DIHE)=7.974 E(IMPR)=7.831 E(VDW )=25.348 E(ELEC)=44.331 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=5.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10756.525 E(kin)=4834.071 temperature=276.748 | | Etotal =-15590.596 grad(E)=25.816 E(BOND)=1820.717 E(ANGL)=1345.953 | | E(DIHE)=2873.077 E(IMPR)=279.941 E(VDW )=910.874 E(ELEC)=-22905.800 | | E(HARM)=0.000 E(CDIH)=12.275 E(NCS )=0.000 E(NOE )=72.367 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.291 E(kin)=44.818 temperature=2.566 | | Etotal =145.166 grad(E)=0.260 E(BOND)=38.027 E(ANGL)=31.514 | | E(DIHE)=10.059 E(IMPR)=15.080 E(VDW )=38.116 E(ELEC)=125.627 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=5.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10955.636 E(kin)=4809.706 temperature=275.353 | | Etotal =-15765.343 grad(E)=25.485 E(BOND)=1812.222 E(ANGL)=1270.837 | | E(DIHE)=2860.791 E(IMPR)=265.422 E(VDW )=981.686 E(ELEC)=-23040.758 | | E(HARM)=0.000 E(CDIH)=18.390 E(NCS )=0.000 E(NOE )=66.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10983.434 E(kin)=4802.093 temperature=274.917 | | Etotal =-15785.527 grad(E)=25.519 E(BOND)=1800.190 E(ANGL)=1320.933 | | E(DIHE)=2857.988 E(IMPR)=281.186 E(VDW )=966.330 E(ELEC)=-23098.380 | | E(HARM)=0.000 E(CDIH)=14.514 E(NCS )=0.000 E(NOE )=71.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.997 E(kin)=29.060 temperature=1.664 | | Etotal =33.524 grad(E)=0.167 E(BOND)=37.695 E(ANGL)=21.076 | | E(DIHE)=6.833 E(IMPR)=9.796 E(VDW )=24.209 E(ELEC)=39.381 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=6.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10813.252 E(kin)=4826.077 temperature=276.290 | | Etotal =-15639.329 grad(E)=25.742 E(BOND)=1815.586 E(ANGL)=1339.698 | | E(DIHE)=2869.305 E(IMPR)=280.252 E(VDW )=924.738 E(ELEC)=-22953.945 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=72.203 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.906 E(kin)=43.696 temperature=2.502 | | Etotal =152.350 grad(E)=0.272 E(BOND)=38.972 E(ANGL)=31.197 | | E(DIHE)=11.413 E(IMPR)=13.958 E(VDW )=42.577 E(ELEC)=138.485 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=5.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.03035 0.02797 -0.02552 ang. mom. [amu A/ps] : -53574.69845 -86546.99686 177082.08573 kin. ener. [Kcal/mol] : 0.82455 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11355.315 E(kin)=4315.696 temperature=247.071 | | Etotal =-15671.010 grad(E)=25.795 E(BOND)=1783.798 E(ANGL)=1310.556 | | E(DIHE)=2860.791 E(IMPR)=348.459 E(VDW )=981.686 E(ELEC)=-23040.758 | | E(HARM)=0.000 E(CDIH)=18.390 E(NCS )=0.000 E(NOE )=66.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11844.975 E(kin)=4430.043 temperature=253.618 | | Etotal =-16275.019 grad(E)=24.334 E(BOND)=1672.969 E(ANGL)=1219.855 | | E(DIHE)=2876.415 E(IMPR)=260.173 E(VDW )=1021.867 E(ELEC)=-23418.338 | | E(HARM)=0.000 E(CDIH)=17.978 E(NCS )=0.000 E(NOE )=74.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11632.371 E(kin)=4427.794 temperature=253.489 | | Etotal =-16060.165 grad(E)=24.958 E(BOND)=1724.762 E(ANGL)=1260.005 | | E(DIHE)=2871.851 E(IMPR)=272.981 E(VDW )=974.681 E(ELEC)=-23248.063 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=69.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.872 E(kin)=38.977 temperature=2.231 | | Etotal =150.271 grad(E)=0.287 E(BOND)=37.008 E(ANGL)=32.087 | | E(DIHE)=3.174 E(IMPR)=16.535 E(VDW )=27.630 E(ELEC)=135.794 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=4.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11923.095 E(kin)=4392.204 temperature=251.451 | | Etotal =-16315.299 grad(E)=24.484 E(BOND)=1735.919 E(ANGL)=1246.365 | | E(DIHE)=2878.480 E(IMPR)=239.789 E(VDW )=1078.391 E(ELEC)=-23574.555 | | E(HARM)=0.000 E(CDIH)=9.786 E(NCS )=0.000 E(NOE )=70.526 | | 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)=-11883.507 E(kin)=4376.505 temperature=250.553 | | Etotal =-16260.011 grad(E)=24.604 E(BOND)=1709.270 E(ANGL)=1244.722 | | E(DIHE)=2874.742 E(IMPR)=247.649 E(VDW )=1027.737 E(ELEC)=-23448.724 | | E(HARM)=0.000 E(CDIH)=12.682 E(NCS )=0.000 E(NOE )=71.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.624 E(kin)=28.061 temperature=1.606 | | Etotal =33.165 grad(E)=0.138 E(BOND)=36.257 E(ANGL)=21.856 | | E(DIHE)=5.412 E(IMPR)=10.696 E(VDW )=37.919 E(ELEC)=74.837 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=2.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11757.939 E(kin)=4402.150 temperature=252.021 | | Etotal =-16160.088 grad(E)=24.781 E(BOND)=1717.016 E(ANGL)=1252.364 | | E(DIHE)=2873.296 E(IMPR)=260.315 E(VDW )=1001.209 E(ELEC)=-23348.394 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=70.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.473 E(kin)=42.556 temperature=2.436 | | Etotal =147.734 grad(E)=0.286 E(BOND)=37.444 E(ANGL)=28.496 | | E(DIHE)=4.666 E(IMPR)=18.824 E(VDW )=42.478 E(ELEC)=148.615 | | E(HARM)=0.000 E(CDIH)=3.100 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 | ------------------------------------------------------------------------------- NBONDS: found 773565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12027.105 E(kin)=4387.622 temperature=251.189 | | Etotal =-16414.727 grad(E)=24.162 E(BOND)=1717.123 E(ANGL)=1241.644 | | E(DIHE)=2874.007 E(IMPR)=243.090 E(VDW )=1131.682 E(ELEC)=-23710.772 | | E(HARM)=0.000 E(CDIH)=16.288 E(NCS )=0.000 E(NOE )=72.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11986.293 E(kin)=4378.993 temperature=250.695 | | Etotal =-16365.285 grad(E)=24.475 E(BOND)=1704.866 E(ANGL)=1214.205 | | E(DIHE)=2875.648 E(IMPR)=243.511 E(VDW )=1149.211 E(ELEC)=-23643.649 | | E(HARM)=0.000 E(CDIH)=13.487 E(NCS )=0.000 E(NOE )=77.436 | | 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)=33.910 E(kin)=22.131 temperature=1.267 | | Etotal =36.377 grad(E)=0.143 E(BOND)=33.861 E(ANGL)=22.199 | | E(DIHE)=4.251 E(IMPR)=11.353 E(VDW )=23.065 E(ELEC)=53.178 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=5.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11834.057 E(kin)=4394.431 temperature=251.579 | | Etotal =-16228.487 grad(E)=24.679 E(BOND)=1712.966 E(ANGL)=1239.644 | | E(DIHE)=2874.080 E(IMPR)=254.714 E(VDW )=1050.543 E(ELEC)=-23446.812 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=73.000 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.046 E(kin)=38.597 temperature=2.210 | | Etotal =156.039 grad(E)=0.287 E(BOND)=36.738 E(ANGL)=32.081 | | E(DIHE)=4.666 E(IMPR)=18.492 E(VDW )=79.044 E(ELEC)=187.188 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=5.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12047.585 E(kin)=4403.721 temperature=252.111 | | Etotal =-16451.306 grad(E)=24.221 E(BOND)=1716.652 E(ANGL)=1212.190 | | E(DIHE)=2870.312 E(IMPR)=250.577 E(VDW )=1069.132 E(ELEC)=-23655.941 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=73.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12019.990 E(kin)=4370.182 temperature=250.191 | | Etotal =-16390.173 grad(E)=24.402 E(BOND)=1691.040 E(ANGL)=1226.746 | | E(DIHE)=2869.553 E(IMPR)=256.552 E(VDW )=1119.201 E(ELEC)=-23640.509 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=76.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.217 E(kin)=33.253 temperature=1.904 | | Etotal =35.309 grad(E)=0.157 E(BOND)=37.920 E(ANGL)=25.511 | | E(DIHE)=7.776 E(IMPR)=13.507 E(VDW )=29.028 E(ELEC)=38.893 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=4.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11880.540 E(kin)=4388.369 temperature=251.232 | | Etotal =-16268.909 grad(E)=24.610 E(BOND)=1707.485 E(ANGL)=1236.419 | | E(DIHE)=2872.948 E(IMPR)=255.173 E(VDW )=1067.708 E(ELEC)=-23495.236 | | E(HARM)=0.000 E(CDIH)=12.734 E(NCS )=0.000 E(NOE )=73.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.347 E(kin)=38.781 temperature=2.220 | | Etotal =153.214 grad(E)=0.287 E(BOND)=38.235 E(ANGL)=31.077 | | E(DIHE)=5.940 E(IMPR)=17.398 E(VDW )=76.029 E(ELEC)=183.555 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=5.434 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.01357 -0.00872 0.00931 ang. mom. [amu A/ps] :-373829.11749 312753.52137 -18227.45908 kin. ener. [Kcal/mol] : 0.12149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12454.957 E(kin)=3908.086 temperature=223.736 | | Etotal =-16363.043 grad(E)=24.678 E(BOND)=1690.663 E(ANGL)=1248.365 | | E(DIHE)=2870.312 E(IMPR)=328.655 E(VDW )=1069.132 E(ELEC)=-23655.941 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=73.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12858.644 E(kin)=3952.906 temperature=226.302 | | Etotal =-16811.550 grad(E)=23.930 E(BOND)=1637.921 E(ANGL)=1109.629 | | E(DIHE)=2884.606 E(IMPR)=228.446 E(VDW )=1110.187 E(ELEC)=-23874.602 | | E(HARM)=0.000 E(CDIH)=15.625 E(NCS )=0.000 E(NOE )=76.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12732.393 E(kin)=3980.373 temperature=227.874 | | Etotal =-16712.766 grad(E)=24.087 E(BOND)=1631.599 E(ANGL)=1140.374 | | E(DIHE)=2871.113 E(IMPR)=258.282 E(VDW )=1097.030 E(ELEC)=-23794.379 | | E(HARM)=0.000 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=71.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.153 E(kin)=41.191 temperature=2.358 | | Etotal =104.818 grad(E)=0.225 E(BOND)=23.724 E(ANGL)=32.078 | | E(DIHE)=5.736 E(IMPR)=16.118 E(VDW )=13.990 E(ELEC)=74.291 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12977.608 E(kin)=3947.126 temperature=225.971 | | Etotal =-16924.734 grad(E)=23.628 E(BOND)=1617.215 E(ANGL)=1130.003 | | E(DIHE)=2865.302 E(IMPR)=231.766 E(VDW )=1126.857 E(ELEC)=-23973.239 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=68.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12923.225 E(kin)=3944.874 temperature=225.842 | | Etotal =-16868.100 grad(E)=23.816 E(BOND)=1623.005 E(ANGL)=1113.077 | | E(DIHE)=2880.560 E(IMPR)=237.783 E(VDW )=1122.135 E(ELEC)=-23934.278 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=76.520 | | 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)=28.060 E(kin)=20.797 temperature=1.191 | | Etotal =33.856 grad(E)=0.199 E(BOND)=23.321 E(ANGL)=14.723 | | E(DIHE)=6.476 E(IMPR)=8.726 E(VDW )=14.794 E(ELEC)=36.278 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=4.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12827.809 E(kin)=3962.624 temperature=226.858 | | Etotal =-16790.433 grad(E)=23.952 E(BOND)=1627.302 E(ANGL)=1126.725 | | E(DIHE)=2875.837 E(IMPR)=248.033 E(VDW )=1109.583 E(ELEC)=-23864.329 | | E(HARM)=0.000 E(CDIH)=12.486 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.001 E(kin)=37.143 temperature=2.126 | | Etotal =109.994 grad(E)=0.252 E(BOND)=23.912 E(ANGL)=28.446 | | E(DIHE)=7.729 E(IMPR)=16.523 E(VDW )=19.101 E(ELEC)=91.162 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=5.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13015.225 E(kin)=3949.916 temperature=226.131 | | Etotal =-16965.142 grad(E)=23.678 E(BOND)=1602.655 E(ANGL)=1086.057 | | E(DIHE)=2858.365 E(IMPR)=237.018 E(VDW )=1155.151 E(ELEC)=-24004.772 | | E(HARM)=0.000 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=85.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12999.084 E(kin)=3934.785 temperature=225.264 | | Etotal =-16933.869 grad(E)=23.689 E(BOND)=1610.746 E(ANGL)=1134.252 | | E(DIHE)=2860.706 E(IMPR)=237.552 E(VDW )=1108.494 E(ELEC)=-23970.428 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=71.902 | | 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)=21.722 E(kin)=25.548 temperature=1.463 | | Etotal =32.033 grad(E)=0.156 E(BOND)=21.289 E(ANGL)=18.932 | | E(DIHE)=3.637 E(IMPR)=8.437 E(VDW )=28.732 E(ELEC)=27.043 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=3.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12884.901 E(kin)=3953.344 temperature=226.327 | | Etotal =-16838.245 grad(E)=23.864 E(BOND)=1621.783 E(ANGL)=1129.234 | | E(DIHE)=2870.793 E(IMPR)=244.539 E(VDW )=1109.220 E(ELEC)=-23899.695 | | E(HARM)=0.000 E(CDIH)=12.626 E(NCS )=0.000 E(NOE )=73.255 | | 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)=137.866 E(kin)=36.187 temperature=2.072 | | Etotal =113.929 grad(E)=0.256 E(BOND)=24.355 E(ANGL)=25.914 | | E(DIHE)=9.752 E(IMPR)=15.171 E(VDW )=22.775 E(ELEC)=91.026 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13095.233 E(kin)=3934.855 temperature=225.268 | | Etotal =-17030.088 grad(E)=23.376 E(BOND)=1598.151 E(ANGL)=1119.178 | | E(DIHE)=2868.668 E(IMPR)=238.804 E(VDW )=1173.266 E(ELEC)=-24107.546 | | E(HARM)=0.000 E(CDIH)=13.218 E(NCS )=0.000 E(NOE )=66.175 | | 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)=-13037.143 E(kin)=3939.292 temperature=225.522 | | Etotal =-16976.435 grad(E)=23.624 E(BOND)=1604.656 E(ANGL)=1110.952 | | E(DIHE)=2863.640 E(IMPR)=236.853 E(VDW )=1143.064 E(ELEC)=-24019.785 | | E(HARM)=0.000 E(CDIH)=11.768 E(NCS )=0.000 E(NOE )=72.418 | | 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)=22.012 E(kin)=15.270 temperature=0.874 | | Etotal =31.759 grad(E)=0.124 E(BOND)=18.931 E(ANGL)=21.101 | | E(DIHE)=6.387 E(IMPR)=6.158 E(VDW )=26.213 E(ELEC)=52.697 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12922.962 E(kin)=3949.831 temperature=226.126 | | Etotal =-16872.793 grad(E)=23.804 E(BOND)=1617.502 E(ANGL)=1124.664 | | E(DIHE)=2869.005 E(IMPR)=242.618 E(VDW )=1117.681 E(ELEC)=-23929.718 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=73.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.830 E(kin)=32.825 temperature=1.879 | | Etotal =116.480 grad(E)=0.253 E(BOND)=24.279 E(ANGL)=26.031 | | E(DIHE)=9.546 E(IMPR)=13.898 E(VDW )=27.849 E(ELEC)=98.044 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=5.677 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00372 0.02477 -0.00670 ang. mom. [amu A/ps] : -5376.79960 33681.82334 178926.39847 kin. ener. [Kcal/mol] : 0.23533 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13556.129 E(kin)=3441.638 temperature=197.032 | | Etotal =-16997.767 grad(E)=23.509 E(BOND)=1576.301 E(ANGL)=1154.683 | | E(DIHE)=2868.668 E(IMPR)=257.470 E(VDW )=1173.266 E(ELEC)=-24107.546 | | E(HARM)=0.000 E(CDIH)=13.218 E(NCS )=0.000 E(NOE )=66.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13921.862 E(kin)=3523.041 temperature=201.692 | | Etotal =-17444.904 grad(E)=22.606 E(BOND)=1516.506 E(ANGL)=1002.163 | | E(DIHE)=2862.102 E(IMPR)=226.214 E(VDW )=1124.685 E(ELEC)=-24264.629 | | E(HARM)=0.000 E(CDIH)=14.073 E(NCS )=0.000 E(NOE )=73.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13747.311 E(kin)=3539.788 temperature=202.651 | | Etotal =-17287.099 grad(E)=22.831 E(BOND)=1525.796 E(ANGL)=1055.508 | | E(DIHE)=2867.399 E(IMPR)=229.145 E(VDW )=1101.969 E(ELEC)=-24151.016 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=71.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.582 E(kin)=23.229 temperature=1.330 | | Etotal =113.133 grad(E)=0.227 E(BOND)=28.022 E(ANGL)=28.861 | | E(DIHE)=6.895 E(IMPR)=8.630 E(VDW )=35.293 E(ELEC)=76.860 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=4.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13979.060 E(kin)=3503.844 temperature=200.593 | | Etotal =-17482.905 grad(E)=22.427 E(BOND)=1484.688 E(ANGL)=1035.145 | | E(DIHE)=2856.545 E(IMPR)=218.921 E(VDW )=1213.507 E(ELEC)=-24374.917 | | E(HARM)=0.000 E(CDIH)=11.457 E(NCS )=0.000 E(NOE )=71.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13966.192 E(kin)=3499.752 temperature=200.359 | | Etotal =-17465.944 grad(E)=22.449 E(BOND)=1501.418 E(ANGL)=1035.452 | | E(DIHE)=2856.966 E(IMPR)=216.186 E(VDW )=1163.038 E(ELEC)=-24321.242 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=71.028 | | 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)=11.436 E(kin)=14.765 temperature=0.845 | | Etotal =12.966 grad(E)=0.108 E(BOND)=25.884 E(ANGL)=15.213 | | E(DIHE)=4.818 E(IMPR)=5.950 E(VDW )=51.927 E(ELEC)=73.462 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=3.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13856.752 E(kin)=3519.770 temperature=201.505 | | Etotal =-17376.522 grad(E)=22.640 E(BOND)=1513.607 E(ANGL)=1045.480 | | E(DIHE)=2862.183 E(IMPR)=222.665 E(VDW )=1132.503 E(ELEC)=-24236.129 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=71.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.252 E(kin)=27.920 temperature=1.598 | | Etotal =120.333 grad(E)=0.261 E(BOND)=29.600 E(ANGL)=25.155 | | E(DIHE)=7.911 E(IMPR)=9.845 E(VDW )=53.883 E(ELEC)=113.562 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=3.873 | | 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 779684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14058.249 E(kin)=3492.981 temperature=199.971 | | Etotal =-17551.230 grad(E)=22.280 E(BOND)=1484.714 E(ANGL)=1004.529 | | E(DIHE)=2866.437 E(IMPR)=210.862 E(VDW )=1240.227 E(ELEC)=-24456.163 | | E(HARM)=0.000 E(CDIH)=11.290 E(NCS )=0.000 E(NOE )=86.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14046.530 E(kin)=3502.976 temperature=200.544 | | Etotal =-17549.506 grad(E)=22.297 E(BOND)=1499.249 E(ANGL)=1007.336 | | E(DIHE)=2863.356 E(IMPR)=212.614 E(VDW )=1204.807 E(ELEC)=-24425.393 | | E(HARM)=0.000 E(CDIH)=12.567 E(NCS )=0.000 E(NOE )=75.958 | | 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)=39.900 E(kin)=23.880 temperature=1.367 | | Etotal =38.361 grad(E)=0.106 E(BOND)=33.243 E(ANGL)=22.626 | | E(DIHE)=4.168 E(IMPR)=7.235 E(VDW )=31.857 E(ELEC)=44.629 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=5.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13920.011 E(kin)=3514.172 temperature=201.184 | | Etotal =-17434.183 grad(E)=22.526 E(BOND)=1508.821 E(ANGL)=1032.766 | | E(DIHE)=2862.574 E(IMPR)=219.315 E(VDW )=1156.605 E(ELEC)=-24299.217 | | E(HARM)=0.000 E(CDIH)=12.126 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.234 E(kin)=27.793 temperature=1.591 | | Etotal =129.590 grad(E)=0.274 E(BOND)=31.596 E(ANGL)=30.262 | | E(DIHE)=6.915 E(IMPR)=10.223 E(VDW )=58.614 E(ELEC)=131.231 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=5.126 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14127.437 E(kin)=3459.539 temperature=198.057 | | Etotal =-17586.976 grad(E)=22.258 E(BOND)=1520.042 E(ANGL)=1009.944 | | E(DIHE)=2858.460 E(IMPR)=229.763 E(VDW )=1225.087 E(ELEC)=-24508.685 | | E(HARM)=0.000 E(CDIH)=12.870 E(NCS )=0.000 E(NOE )=65.543 | | 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)=-14076.573 E(kin)=3501.020 temperature=200.432 | | Etotal =-17577.593 grad(E)=22.272 E(BOND)=1497.468 E(ANGL)=1004.008 | | E(DIHE)=2856.318 E(IMPR)=214.579 E(VDW )=1227.403 E(ELEC)=-24459.307 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=69.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.119 E(kin)=23.704 temperature=1.357 | | Etotal =40.041 grad(E)=0.144 E(BOND)=23.620 E(ANGL)=13.419 | | E(DIHE)=5.338 E(IMPR)=8.132 E(VDW )=9.067 E(ELEC)=43.614 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=7.401 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13959.152 E(kin)=3510.884 temperature=200.996 | | Etotal =-17470.036 grad(E)=22.462 E(BOND)=1505.983 E(ANGL)=1025.576 | | E(DIHE)=2861.010 E(IMPR)=218.131 E(VDW )=1174.304 E(ELEC)=-24339.239 | | E(HARM)=0.000 E(CDIH)=12.183 E(NCS )=0.000 E(NOE )=72.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.728 E(kin)=27.427 temperature=1.570 | | Etotal =129.816 grad(E)=0.271 E(BOND)=30.205 E(ANGL)=29.782 | | E(DIHE)=7.094 E(IMPR)=9.956 E(VDW )=59.473 E(ELEC)=134.897 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=5.947 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.01110 0.01667 -0.00377 ang. mom. [amu A/ps] : -10856.08862 219768.58182 -18464.57426 kin. ener. [Kcal/mol] : 0.14543 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14556.129 E(kin)=3010.436 temperature=172.346 | | Etotal =-17566.565 grad(E)=22.317 E(BOND)=1499.355 E(ANGL)=1041.856 | | E(DIHE)=2858.460 E(IMPR)=238.949 E(VDW )=1225.087 E(ELEC)=-24508.685 | | E(HARM)=0.000 E(CDIH)=12.870 E(NCS )=0.000 E(NOE )=65.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14979.181 E(kin)=3100.180 temperature=177.484 | | Etotal =-18079.361 grad(E)=20.875 E(BOND)=1394.487 E(ANGL)=897.387 | | E(DIHE)=2856.077 E(IMPR)=198.275 E(VDW )=1330.452 E(ELEC)=-24850.191 | | E(HARM)=0.000 E(CDIH)=15.012 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14817.894 E(kin)=3109.538 temperature=178.019 | | Etotal =-17927.432 grad(E)=21.351 E(BOND)=1432.840 E(ANGL)=935.705 | | E(DIHE)=2858.127 E(IMPR)=207.123 E(VDW )=1244.515 E(ELEC)=-24687.891 | | E(HARM)=0.000 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=69.509 | | 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)=143.758 E(kin)=39.444 temperature=2.258 | | Etotal =126.147 grad(E)=0.281 E(BOND)=28.805 E(ANGL)=29.034 | | E(DIHE)=6.691 E(IMPR)=10.864 E(VDW )=51.938 E(ELEC)=120.051 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=4.918 | | 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 784253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15029.571 E(kin)=3052.716 temperature=174.766 | | Etotal =-18082.287 grad(E)=20.916 E(BOND)=1406.833 E(ANGL)=896.990 | | E(DIHE)=2847.246 E(IMPR)=190.001 E(VDW )=1326.703 E(ELEC)=-24830.514 | | E(HARM)=0.000 E(CDIH)=9.627 E(NCS )=0.000 E(NOE )=70.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15025.529 E(kin)=3061.949 temperature=175.295 | | Etotal =-18087.478 grad(E)=21.012 E(BOND)=1417.686 E(ANGL)=898.566 | | E(DIHE)=2849.254 E(IMPR)=202.282 E(VDW )=1332.212 E(ELEC)=-24871.119 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=72.081 | | 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)=23.474 E(kin)=22.416 temperature=1.283 | | Etotal =27.496 grad(E)=0.151 E(BOND)=23.956 E(ANGL)=16.690 | | E(DIHE)=6.476 E(IMPR)=7.050 E(VDW )=19.760 E(ELEC)=31.167 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=3.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14921.712 E(kin)=3085.743 temperature=176.657 | | Etotal =-18007.455 grad(E)=21.181 E(BOND)=1425.263 E(ANGL)=917.135 | | E(DIHE)=2853.690 E(IMPR)=204.702 E(VDW )=1288.364 E(ELEC)=-24779.505 | | E(HARM)=0.000 E(CDIH)=12.101 E(NCS )=0.000 E(NOE )=70.795 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.242 E(kin)=39.942 temperature=2.287 | | Etotal =121.401 grad(E)=0.282 E(BOND)=27.554 E(ANGL)=30.093 | | E(DIHE)=7.940 E(IMPR)=9.472 E(VDW )=58.879 E(ELEC)=126.827 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=4.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15085.496 E(kin)=3055.218 temperature=174.910 | | Etotal =-18140.713 grad(E)=21.022 E(BOND)=1389.380 E(ANGL)=892.130 | | E(DIHE)=2867.502 E(IMPR)=198.563 E(VDW )=1301.709 E(ELEC)=-24873.874 | | E(HARM)=0.000 E(CDIH)=10.963 E(NCS )=0.000 E(NOE )=72.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15047.889 E(kin)=3064.243 temperature=175.426 | | Etotal =-18112.133 grad(E)=20.948 E(BOND)=1408.876 E(ANGL)=904.939 | | E(DIHE)=2853.194 E(IMPR)=197.594 E(VDW )=1295.999 E(ELEC)=-24853.513 | | E(HARM)=0.000 E(CDIH)=11.547 E(NCS )=0.000 E(NOE )=69.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.368 E(kin)=21.168 temperature=1.212 | | Etotal =31.266 grad(E)=0.190 E(BOND)=20.132 E(ANGL)=15.173 | | E(DIHE)=7.190 E(IMPR)=6.693 E(VDW )=11.766 E(ELEC)=33.767 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=6.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14963.771 E(kin)=3078.576 temperature=176.247 | | Etotal =-18042.347 grad(E)=21.103 E(BOND)=1419.800 E(ANGL)=913.070 | | E(DIHE)=2853.525 E(IMPR)=202.333 E(VDW )=1290.909 E(ELEC)=-24804.174 | | E(HARM)=0.000 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=70.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.970 E(kin)=36.272 temperature=2.077 | | Etotal =112.189 grad(E)=0.278 E(BOND)=26.475 E(ANGL)=26.712 | | E(DIHE)=7.701 E(IMPR)=9.272 E(VDW )=48.685 E(ELEC)=110.998 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=5.388 | | 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 785676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15081.653 E(kin)=3049.556 temperature=174.585 | | Etotal =-18131.209 grad(E)=20.943 E(BOND)=1409.338 E(ANGL)=915.563 | | E(DIHE)=2860.862 E(IMPR)=193.850 E(VDW )=1344.969 E(ELEC)=-24921.255 | | E(HARM)=0.000 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=56.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15084.581 E(kin)=3056.199 temperature=174.966 | | Etotal =-18140.780 grad(E)=20.879 E(BOND)=1401.225 E(ANGL)=902.341 | | E(DIHE)=2868.251 E(IMPR)=199.045 E(VDW )=1332.811 E(ELEC)=-24919.116 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=62.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.096 E(kin)=17.622 temperature=1.009 | | Etotal =18.898 grad(E)=0.110 E(BOND)=21.768 E(ANGL)=16.203 | | E(DIHE)=4.597 E(IMPR)=6.963 E(VDW )=18.258 E(ELEC)=32.088 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=5.895 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14993.973 E(kin)=3072.982 temperature=175.927 | | Etotal =-18066.956 grad(E)=21.047 E(BOND)=1415.157 E(ANGL)=910.388 | | E(DIHE)=2857.206 E(IMPR)=201.511 E(VDW )=1301.384 E(ELEC)=-24832.910 | | E(HARM)=0.000 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=68.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.370 E(kin)=34.033 temperature=1.948 | | Etotal =106.516 grad(E)=0.265 E(BOND)=26.624 E(ANGL)=24.947 | | E(DIHE)=9.509 E(IMPR)=8.867 E(VDW )=46.800 E(ELEC)=109.430 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=6.503 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.05892 0.01156 -0.04294 ang. mom. [amu A/ps] : 137501.20719 132935.97820 -99520.18769 kin. ener. [Kcal/mol] : 1.90780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15536.638 E(kin)=2563.594 temperature=146.764 | | Etotal =-18100.232 grad(E)=21.086 E(BOND)=1399.013 E(ANGL)=947.368 | | E(DIHE)=2860.862 E(IMPR)=203.347 E(VDW )=1344.969 E(ELEC)=-24921.255 | | E(HARM)=0.000 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=56.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15960.437 E(kin)=2659.705 temperature=152.267 | | Etotal =-18620.142 grad(E)=19.713 E(BOND)=1302.371 E(ANGL)=806.808 | | E(DIHE)=2860.062 E(IMPR)=179.445 E(VDW )=1314.574 E(ELEC)=-25169.180 | | E(HARM)=0.000 E(CDIH)=11.215 E(NCS )=0.000 E(NOE )=74.563 | | 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)=-15793.443 E(kin)=2673.644 temperature=153.065 | | Etotal =-18467.088 grad(E)=19.874 E(BOND)=1316.006 E(ANGL)=837.893 | | E(DIHE)=2864.456 E(IMPR)=180.198 E(VDW )=1279.019 E(ELEC)=-25021.411 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=65.345 | | 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)=134.036 E(kin)=36.495 temperature=2.089 | | Etotal =118.588 grad(E)=0.389 E(BOND)=24.419 E(ANGL)=28.674 | | E(DIHE)=2.886 E(IMPR)=9.279 E(VDW )=27.802 E(ELEC)=64.848 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=6.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16048.569 E(kin)=2656.667 temperature=152.093 | | Etotal =-18705.236 grad(E)=19.136 E(BOND)=1351.352 E(ANGL)=787.624 | | E(DIHE)=2842.221 E(IMPR)=167.825 E(VDW )=1363.517 E(ELEC)=-25296.096 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=70.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16018.343 E(kin)=2629.900 temperature=150.560 | | Etotal =-18648.243 grad(E)=19.478 E(BOND)=1304.100 E(ANGL)=806.341 | | E(DIHE)=2851.860 E(IMPR)=174.666 E(VDW )=1353.961 E(ELEC)=-25218.697 | | E(HARM)=0.000 E(CDIH)=11.331 E(NCS )=0.000 E(NOE )=68.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.683 E(kin)=22.787 temperature=1.305 | | Etotal =23.776 grad(E)=0.216 E(BOND)=23.524 E(ANGL)=19.108 | | E(DIHE)=7.179 E(IMPR)=5.919 E(VDW )=21.594 E(ELEC)=33.785 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=3.259 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15905.893 E(kin)=2651.772 temperature=151.813 | | Etotal =-18557.666 grad(E)=19.676 E(BOND)=1310.053 E(ANGL)=822.117 | | E(DIHE)=2858.158 E(IMPR)=177.432 E(VDW )=1316.490 E(ELEC)=-25120.054 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=66.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.482 E(kin)=37.470 temperature=2.145 | | Etotal =124.573 grad(E)=0.372 E(BOND)=24.704 E(ANGL)=29.027 | | E(DIHE)=8.343 E(IMPR)=8.259 E(VDW )=44.985 E(ELEC)=111.372 | | E(HARM)=0.000 E(CDIH)=1.890 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 | ------------------------------------------------------------------------------- NBONDS: found 789067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16070.743 E(kin)=2630.906 temperature=150.618 | | Etotal =-18701.649 grad(E)=19.326 E(BOND)=1303.260 E(ANGL)=777.350 | | E(DIHE)=2857.153 E(IMPR)=170.506 E(VDW )=1484.608 E(ELEC)=-25382.316 | | E(HARM)=0.000 E(CDIH)=11.045 E(NCS )=0.000 E(NOE )=76.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16076.514 E(kin)=2622.741 temperature=150.151 | | Etotal =-18699.255 grad(E)=19.369 E(BOND)=1300.125 E(ANGL)=793.255 | | E(DIHE)=2852.970 E(IMPR)=168.679 E(VDW )=1417.351 E(ELEC)=-25311.151 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=69.455 | | 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)=13.027 E(kin)=20.097 temperature=1.151 | | Etotal =20.964 grad(E)=0.172 E(BOND)=20.016 E(ANGL)=14.833 | | E(DIHE)=5.456 E(IMPR)=5.974 E(VDW )=36.993 E(ELEC)=40.306 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=4.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15962.767 E(kin)=2642.095 temperature=151.259 | | Etotal =-18604.862 grad(E)=19.574 E(BOND)=1306.744 E(ANGL)=812.496 | | E(DIHE)=2856.429 E(IMPR)=174.515 E(VDW )=1350.110 E(ELEC)=-25183.753 | | E(HARM)=0.000 E(CDIH)=10.933 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.005 E(kin)=35.467 temperature=2.030 | | Etotal =122.259 grad(E)=0.350 E(BOND)=23.713 E(ANGL)=28.638 | | E(DIHE)=7.894 E(IMPR)=8.625 E(VDW )=63.764 E(ELEC)=130.099 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16072.951 E(kin)=2614.559 temperature=149.682 | | Etotal =-18687.510 grad(E)=19.331 E(BOND)=1337.379 E(ANGL)=830.590 | | E(DIHE)=2848.299 E(IMPR)=166.377 E(VDW )=1412.245 E(ELEC)=-25356.089 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=64.030 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16070.702 E(kin)=2620.004 temperature=149.994 | | Etotal =-18690.706 grad(E)=19.362 E(BOND)=1302.842 E(ANGL)=809.548 | | E(DIHE)=2852.674 E(IMPR)=174.125 E(VDW )=1434.938 E(ELEC)=-25342.176 | | E(HARM)=0.000 E(CDIH)=11.557 E(NCS )=0.000 E(NOE )=65.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.863 E(kin)=13.925 temperature=0.797 | | Etotal =13.822 grad(E)=0.119 E(BOND)=21.954 E(ANGL)=17.039 | | E(DIHE)=2.877 E(IMPR)=6.645 E(VDW )=30.467 E(ELEC)=24.005 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15989.751 E(kin)=2636.572 temperature=150.942 | | Etotal =-18626.323 grad(E)=19.521 E(BOND)=1305.768 E(ANGL)=811.759 | | E(DIHE)=2855.490 E(IMPR)=174.417 E(VDW )=1371.317 E(ELEC)=-25223.359 | | E(HARM)=0.000 E(CDIH)=11.089 E(NCS )=0.000 E(NOE )=67.195 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.007 E(kin)=32.915 temperature=1.884 | | Etotal =112.427 grad(E)=0.323 E(BOND)=23.347 E(ANGL)=26.255 | | E(DIHE)=7.172 E(IMPR)=8.177 E(VDW )=68.049 E(ELEC)=132.455 | | E(HARM)=0.000 E(CDIH)=2.158 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.01367 0.00226 -0.00025 ang. mom. [amu A/ps] : 47275.86214 239811.81874 100059.41979 kin. ener. [Kcal/mol] : 0.06722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16470.372 E(kin)=2181.778 temperature=124.906 | | Etotal =-18652.150 grad(E)=19.524 E(BOND)=1337.379 E(ANGL)=860.636 | | E(DIHE)=2848.299 E(IMPR)=171.690 E(VDW )=1412.245 E(ELEC)=-25356.089 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=64.030 | | 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 793802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16986.347 E(kin)=2198.303 temperature=125.852 | | Etotal =-19184.650 grad(E)=17.891 E(BOND)=1247.635 E(ANGL)=700.723 | | E(DIHE)=2860.441 E(IMPR)=144.530 E(VDW )=1446.623 E(ELEC)=-25676.719 | | E(HARM)=0.000 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=81.863 | | 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)=-16770.322 E(kin)=2246.371 temperature=128.604 | | Etotal =-19016.693 grad(E)=18.315 E(BOND)=1235.989 E(ANGL)=737.693 | | E(DIHE)=2852.920 E(IMPR)=162.608 E(VDW )=1396.116 E(ELEC)=-25482.066 | | E(HARM)=0.000 E(CDIH)=11.141 E(NCS )=0.000 E(NOE )=68.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.009 E(kin)=26.554 temperature=1.520 | | Etotal =141.410 grad(E)=0.353 E(BOND)=26.356 E(ANGL)=33.220 | | E(DIHE)=4.430 E(IMPR)=7.740 E(VDW )=24.850 E(ELEC)=104.014 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17027.670 E(kin)=2183.089 temperature=124.981 | | Etotal =-19210.758 grad(E)=17.935 E(BOND)=1251.616 E(ANGL)=710.950 | | E(DIHE)=2861.347 E(IMPR)=162.993 E(VDW )=1474.187 E(ELEC)=-25748.472 | | E(HARM)=0.000 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=67.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17019.890 E(kin)=2188.096 temperature=125.267 | | Etotal =-19207.985 grad(E)=17.819 E(BOND)=1214.214 E(ANGL)=709.568 | | E(DIHE)=2862.212 E(IMPR)=152.173 E(VDW )=1510.712 E(ELEC)=-25728.518 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=63.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.707 E(kin)=14.558 temperature=0.833 | | Etotal =14.404 grad(E)=0.107 E(BOND)=23.044 E(ANGL)=11.886 | | E(DIHE)=2.632 E(IMPR)=5.083 E(VDW )=30.417 E(ELEC)=34.844 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=6.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16895.106 E(kin)=2217.233 temperature=126.935 | | Etotal =-19112.339 grad(E)=18.067 E(BOND)=1225.102 E(ANGL)=723.631 | | E(DIHE)=2857.566 E(IMPR)=157.391 E(VDW )=1453.414 E(ELEC)=-25605.292 | | E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=66.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.171 E(kin)=36.160 temperature=2.070 | | Etotal =138.745 grad(E)=0.360 E(BOND)=27.044 E(ANGL)=28.638 | | E(DIHE)=5.904 E(IMPR)=8.372 E(VDW )=63.674 E(ELEC)=145.606 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=7.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17057.613 E(kin)=2167.774 temperature=124.104 | | Etotal =-19225.387 grad(E)=17.832 E(BOND)=1205.545 E(ANGL)=710.146 | | E(DIHE)=2860.292 E(IMPR)=160.938 E(VDW )=1430.009 E(ELEC)=-25671.282 | | E(HARM)=0.000 E(CDIH)=11.646 E(NCS )=0.000 E(NOE )=67.318 | | 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)=-17053.850 E(kin)=2186.737 temperature=125.190 | | Etotal =-19240.587 grad(E)=17.728 E(BOND)=1202.492 E(ANGL)=701.110 | | E(DIHE)=2859.007 E(IMPR)=152.141 E(VDW )=1474.202 E(ELEC)=-25708.491 | | E(HARM)=0.000 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=68.542 | | 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)=9.877 E(kin)=13.414 temperature=0.768 | | Etotal =13.893 grad(E)=0.158 E(BOND)=19.755 E(ANGL)=12.765 | | E(DIHE)=2.736 E(IMPR)=6.495 E(VDW )=28.131 E(ELEC)=32.428 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=4.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16948.021 E(kin)=2207.068 temperature=126.353 | | Etotal =-19155.089 grad(E)=17.954 E(BOND)=1217.565 E(ANGL)=716.124 | | E(DIHE)=2858.046 E(IMPR)=155.641 E(VDW )=1460.343 E(ELEC)=-25639.692 | | E(HARM)=0.000 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=66.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.482 E(kin)=33.739 temperature=1.932 | | Etotal =128.658 grad(E)=0.347 E(BOND)=27.042 E(ANGL)=26.717 | | E(DIHE)=5.118 E(IMPR)=8.180 E(VDW )=55.342 E(ELEC)=129.813 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=6.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17047.097 E(kin)=2165.151 temperature=123.954 | | Etotal =-19212.249 grad(E)=17.823 E(BOND)=1217.216 E(ANGL)=746.099 | | E(DIHE)=2856.721 E(IMPR)=151.003 E(VDW )=1454.112 E(ELEC)=-25705.814 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=56.121 | | 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)=-17039.529 E(kin)=2182.075 temperature=124.923 | | Etotal =-19221.604 grad(E)=17.736 E(BOND)=1202.088 E(ANGL)=715.756 | | E(DIHE)=2861.576 E(IMPR)=157.369 E(VDW )=1428.927 E(ELEC)=-25656.772 | | E(HARM)=0.000 E(CDIH)=10.076 E(NCS )=0.000 E(NOE )=59.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.328 E(kin)=15.401 temperature=0.882 | | Etotal =17.364 grad(E)=0.158 E(BOND)=20.214 E(ANGL)=11.462 | | E(DIHE)=3.972 E(IMPR)=5.711 E(VDW )=11.134 E(ELEC)=22.831 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=5.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16970.898 E(kin)=2200.819 temperature=125.996 | | Etotal =-19171.717 grad(E)=17.900 E(BOND)=1213.696 E(ANGL)=716.032 | | E(DIHE)=2858.929 E(IMPR)=156.073 E(VDW )=1452.489 E(ELEC)=-25643.962 | | E(HARM)=0.000 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=65.074 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.305 E(kin)=32.096 temperature=1.838 | | Etotal =115.410 grad(E)=0.325 E(BOND)=26.373 E(ANGL)=23.837 | | E(DIHE)=5.092 E(IMPR)=7.675 E(VDW )=50.131 E(ELEC)=113.241 | | E(HARM)=0.000 E(CDIH)=1.990 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.00345 0.01415 0.00210 ang. mom. [amu A/ps] : 184173.83154 60261.74910 91990.95427 kin. ener. [Kcal/mol] : 0.07582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17420.363 E(kin)=1767.417 temperature=101.184 | | Etotal =-19187.780 grad(E)=17.947 E(BOND)=1217.216 E(ANGL)=770.568 | | E(DIHE)=2856.721 E(IMPR)=151.003 E(VDW )=1454.112 E(ELEC)=-25705.814 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=56.121 | | 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 798486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17937.554 E(kin)=1764.720 temperature=101.029 | | Etotal =-19702.273 grad(E)=16.203 E(BOND)=1130.169 E(ANGL)=628.716 | | E(DIHE)=2856.783 E(IMPR)=135.037 E(VDW )=1462.930 E(ELEC)=-25993.108 | | E(HARM)=0.000 E(CDIH)=11.009 E(NCS )=0.000 E(NOE )=66.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17741.499 E(kin)=1809.596 temperature=103.598 | | Etotal =-19551.095 grad(E)=16.537 E(BOND)=1121.345 E(ANGL)=647.860 | | E(DIHE)=2854.139 E(IMPR)=147.778 E(VDW )=1432.274 E(ELEC)=-25826.091 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=61.594 | | 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)=155.428 E(kin)=31.502 temperature=1.803 | | Etotal =130.041 grad(E)=0.419 E(BOND)=25.802 E(ANGL)=30.016 | | E(DIHE)=4.506 E(IMPR)=5.226 E(VDW )=21.017 E(ELEC)=95.367 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=2.140 | | 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 799837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18027.149 E(kin)=1757.459 temperature=100.614 | | Etotal =-19784.608 grad(E)=15.850 E(BOND)=1125.518 E(ANGL)=616.244 | | E(DIHE)=2847.844 E(IMPR)=139.996 E(VDW )=1662.843 E(ELEC)=-26246.575 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=60.652 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17998.635 E(kin)=1757.032 temperature=100.589 | | Etotal =-19755.667 grad(E)=15.973 E(BOND)=1105.899 E(ANGL)=615.825 | | E(DIHE)=2849.915 E(IMPR)=132.906 E(VDW )=1595.645 E(ELEC)=-26130.036 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=65.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.151 E(kin)=12.385 temperature=0.709 | | Etotal =21.631 grad(E)=0.133 E(BOND)=19.070 E(ANGL)=8.893 | | E(DIHE)=3.091 E(IMPR)=4.479 E(VDW )=57.109 E(ELEC)=78.082 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=3.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17870.067 E(kin)=1783.314 temperature=102.094 | | Etotal =-19653.381 grad(E)=16.255 E(BOND)=1113.622 E(ANGL)=631.843 | | E(DIHE)=2852.027 E(IMPR)=140.342 E(VDW )=1513.959 E(ELEC)=-25978.063 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=63.405 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.073 E(kin)=35.547 temperature=2.035 | | Etotal =138.390 grad(E)=0.419 E(BOND)=23.965 E(ANGL)=27.324 | | E(DIHE)=4.403 E(IMPR)=8.887 E(VDW )=92.326 E(ELEC)=175.190 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=3.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18077.090 E(kin)=1760.317 temperature=100.777 | | Etotal =-19837.407 grad(E)=15.813 E(BOND)=1112.813 E(ANGL)=600.297 | | E(DIHE)=2848.593 E(IMPR)=133.637 E(VDW )=1578.398 E(ELEC)=-26196.363 | | E(HARM)=0.000 E(CDIH)=10.695 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)=-18058.524 E(kin)=1753.125 temperature=100.365 | | Etotal =-19811.649 grad(E)=15.843 E(BOND)=1099.520 E(ANGL)=608.394 | | E(DIHE)=2850.263 E(IMPR)=136.359 E(VDW )=1635.178 E(ELEC)=-26217.446 | | E(HARM)=0.000 E(CDIH)=9.370 E(NCS )=0.000 E(NOE )=66.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.932 E(kin)=9.826 temperature=0.563 | | Etotal =15.059 grad(E)=0.076 E(BOND)=18.399 E(ANGL)=9.938 | | E(DIHE)=3.235 E(IMPR)=4.073 E(VDW )=28.455 E(ELEC)=23.259 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=4.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17932.886 E(kin)=1773.251 temperature=101.518 | | Etotal =-19706.137 grad(E)=16.118 E(BOND)=1108.921 E(ANGL)=624.026 | | E(DIHE)=2851.439 E(IMPR)=139.014 E(VDW )=1554.366 E(ELEC)=-26057.858 | | E(HARM)=0.000 E(CDIH)=9.446 E(NCS )=0.000 E(NOE )=64.508 | | 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)=165.076 E(kin)=32.820 temperature=1.879 | | Etotal =135.683 grad(E)=0.396 E(BOND)=23.237 E(ANGL)=25.551 | | E(DIHE)=4.136 E(IMPR)=7.856 E(VDW )=96.010 E(ELEC)=182.690 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=4.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18029.329 E(kin)=1734.697 temperature=99.311 | | Etotal =-19764.027 grad(E)=16.047 E(BOND)=1129.087 E(ANGL)=630.098 | | E(DIHE)=2836.833 E(IMPR)=136.605 E(VDW )=1572.291 E(ELEC)=-26136.109 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=57.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18065.422 E(kin)=1740.378 temperature=99.636 | | Etotal =-19805.801 grad(E)=15.835 E(BOND)=1096.161 E(ANGL)=613.077 | | E(DIHE)=2838.719 E(IMPR)=133.643 E(VDW )=1533.497 E(ELEC)=-26095.884 | | E(HARM)=0.000 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=63.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.302 E(kin)=10.107 temperature=0.579 | | Etotal =22.025 grad(E)=0.107 E(BOND)=15.490 E(ANGL)=10.061 | | E(DIHE)=3.773 E(IMPR)=5.683 E(VDW )=27.419 E(ELEC)=32.543 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=4.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17966.020 E(kin)=1765.033 temperature=101.047 | | Etotal =-19731.053 grad(E)=16.047 E(BOND)=1105.731 E(ANGL)=621.289 | | E(DIHE)=2848.259 E(IMPR)=137.672 E(VDW )=1549.148 E(ELEC)=-26067.364 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=64.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.265 E(kin)=32.187 temperature=1.843 | | Etotal =125.662 grad(E)=0.368 E(BOND)=22.259 E(ANGL)=23.182 | | E(DIHE)=6.836 E(IMPR)=7.731 E(VDW )=84.753 E(ELEC)=159.899 | | E(HARM)=0.000 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=4.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.00449 -0.00196 -0.00923 ang. mom. [amu A/ps] : 41306.90696 -59828.76938 23113.50932 kin. ener. [Kcal/mol] : 0.03822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18447.327 E(kin)=1316.700 temperature=75.380 | | Etotal =-19764.027 grad(E)=16.047 E(BOND)=1129.087 E(ANGL)=630.098 | | E(DIHE)=2836.833 E(IMPR)=136.605 E(VDW )=1572.291 E(ELEC)=-26136.109 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=57.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18947.979 E(kin)=1338.590 temperature=76.634 | | Etotal =-20286.569 grad(E)=13.780 E(BOND)=1014.581 E(ANGL)=512.777 | | E(DIHE)=2839.265 E(IMPR)=124.939 E(VDW )=1583.806 E(ELEC)=-26439.339 | | E(HARM)=0.000 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=66.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18755.887 E(kin)=1371.070 temperature=78.493 | | Etotal =-20126.958 grad(E)=14.364 E(BOND)=1020.216 E(ANGL)=545.513 | | E(DIHE)=2837.081 E(IMPR)=120.184 E(VDW )=1546.805 E(ELEC)=-26270.812 | | E(HARM)=0.000 E(CDIH)=11.061 E(NCS )=0.000 E(NOE )=62.995 | | 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)=154.876 E(kin)=32.316 temperature=1.850 | | Etotal =132.247 grad(E)=0.470 E(BOND)=27.088 E(ANGL)=25.887 | | E(DIHE)=2.665 E(IMPR)=5.953 E(VDW )=19.740 E(ELEC)=87.269 | | E(HARM)=0.000 E(CDIH)=1.191 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 803869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19019.230 E(kin)=1318.255 temperature=75.469 | | Etotal =-20337.485 grad(E)=13.542 E(BOND)=1015.624 E(ANGL)=511.335 | | E(DIHE)=2841.439 E(IMPR)=114.645 E(VDW )=1726.888 E(ELEC)=-26610.209 | | E(HARM)=0.000 E(CDIH)=7.345 E(NCS )=0.000 E(NOE )=55.447 | | 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)=-18993.135 E(kin)=1318.067 temperature=75.459 | | Etotal =-20311.203 grad(E)=13.762 E(BOND)=997.287 E(ANGL)=514.761 | | E(DIHE)=2841.694 E(IMPR)=114.936 E(VDW )=1679.746 E(ELEC)=-26531.596 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=63.011 | | 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)=21.144 E(kin)=12.746 temperature=0.730 | | Etotal =21.707 grad(E)=0.176 E(BOND)=21.718 E(ANGL)=8.089 | | E(DIHE)=2.495 E(IMPR)=3.350 E(VDW )=42.353 E(ELEC)=60.947 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=3.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18874.511 E(kin)=1344.569 temperature=76.976 | | Etotal =-20219.080 grad(E)=14.063 E(BOND)=1008.752 E(ANGL)=530.137 | | E(DIHE)=2839.387 E(IMPR)=117.560 E(VDW )=1613.276 E(ELEC)=-26401.204 | | E(HARM)=0.000 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=63.003 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.137 E(kin)=36.135 temperature=2.069 | | Etotal =132.162 grad(E)=0.465 E(BOND)=27.095 E(ANGL)=24.581 | | E(DIHE)=3.462 E(IMPR)=5.497 E(VDW )=74.230 E(ELEC)=150.556 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=3.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19031.317 E(kin)=1329.221 temperature=76.097 | | Etotal =-20360.538 grad(E)=13.412 E(BOND)=988.971 E(ANGL)=506.307 | | E(DIHE)=2838.959 E(IMPR)=110.679 E(VDW )=1607.072 E(ELEC)=-26488.220 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=64.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19029.526 E(kin)=1311.886 temperature=75.105 | | Etotal =-20341.412 grad(E)=13.648 E(BOND)=991.480 E(ANGL)=513.337 | | E(DIHE)=2837.786 E(IMPR)=112.926 E(VDW )=1670.340 E(ELEC)=-26540.148 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=63.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.184 E(kin)=13.660 temperature=0.782 | | Etotal =13.368 grad(E)=0.173 E(BOND)=23.116 E(ANGL)=9.474 | | E(DIHE)=2.767 E(IMPR)=2.861 E(VDW )=43.416 E(ELEC)=49.265 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=2.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18926.183 E(kin)=1333.675 temperature=76.352 | | Etotal =-20259.857 grad(E)=13.925 E(BOND)=1002.994 E(ANGL)=524.537 | | E(DIHE)=2838.854 E(IMPR)=116.015 E(VDW )=1632.297 E(ELEC)=-26447.519 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=63.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.233 E(kin)=34.206 temperature=1.958 | | Etotal =122.595 grad(E)=0.439 E(BOND)=27.089 E(ANGL)=22.259 | | E(DIHE)=3.333 E(IMPR)=5.258 E(VDW )=70.890 E(ELEC)=142.164 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=3.113 | | 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 805343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19001.348 E(kin)=1291.424 temperature=73.933 | | Etotal =-20292.772 grad(E)=13.924 E(BOND)=1001.658 E(ANGL)=541.845 | | E(DIHE)=2840.442 E(IMPR)=115.079 E(VDW )=1626.034 E(ELEC)=-26490.765 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=63.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19009.742 E(kin)=1305.861 temperature=74.760 | | Etotal =-20315.603 grad(E)=13.711 E(BOND)=986.914 E(ANGL)=518.131 | | E(DIHE)=2841.703 E(IMPR)=116.851 E(VDW )=1587.627 E(ELEC)=-26438.065 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=62.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.950 E(kin)=10.377 temperature=0.594 | | Etotal =11.913 grad(E)=0.158 E(BOND)=17.131 E(ANGL)=8.155 | | E(DIHE)=2.431 E(IMPR)=4.195 E(VDW )=23.100 E(ELEC)=33.501 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=1.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18947.073 E(kin)=1326.721 temperature=75.954 | | Etotal =-20273.794 grad(E)=13.871 E(BOND)=998.974 E(ANGL)=522.935 | | E(DIHE)=2839.566 E(IMPR)=116.224 E(VDW )=1621.130 E(ELEC)=-26445.156 | | E(HARM)=0.000 E(CDIH)=9.569 E(NCS )=0.000 E(NOE )=62.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.968 E(kin)=32.396 temperature=1.855 | | Etotal =109.043 grad(E)=0.399 E(BOND)=25.927 E(ANGL)=19.897 | | E(DIHE)=3.366 E(IMPR)=5.026 E(VDW )=65.395 E(ELEC)=124.319 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00840 0.01060 0.00422 ang. mom. [amu A/ps] : -44836.36801 -11772.55266 -34360.68927 kin. ener. [Kcal/mol] : 0.07027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19413.148 E(kin)=879.624 temperature=50.358 | | Etotal =-20292.772 grad(E)=13.924 E(BOND)=1001.658 E(ANGL)=541.845 | | E(DIHE)=2840.442 E(IMPR)=115.079 E(VDW )=1626.034 E(ELEC)=-26490.765 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=63.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19905.609 E(kin)=899.790 temperature=51.512 | | Etotal =-20805.399 grad(E)=11.243 E(BOND)=900.685 E(ANGL)=423.157 | | E(DIHE)=2833.663 E(IMPR)=93.038 E(VDW )=1646.934 E(ELEC)=-26774.260 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=61.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19719.219 E(kin)=933.360 temperature=53.434 | | Etotal =-20652.578 grad(E)=11.885 E(BOND)=909.467 E(ANGL)=446.041 | | E(DIHE)=2836.052 E(IMPR)=101.644 E(VDW )=1585.602 E(ELEC)=-26600.655 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=60.135 | | 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)=148.367 E(kin)=30.769 temperature=1.762 | | Etotal =124.161 grad(E)=0.558 E(BOND)=19.951 E(ANGL)=24.803 | | E(DIHE)=2.531 E(IMPR)=5.018 E(VDW )=40.434 E(ELEC)=105.566 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=1.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19970.046 E(kin)=886.169 temperature=50.733 | | Etotal =-20856.215 grad(E)=10.968 E(BOND)=908.119 E(ANGL)=405.836 | | E(DIHE)=2830.753 E(IMPR)=89.443 E(VDW )=1778.677 E(ELEC)=-26933.550 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=55.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19946.308 E(kin)=880.789 temperature=50.425 | | Etotal =-20827.097 grad(E)=11.193 E(BOND)=895.670 E(ANGL)=417.943 | | E(DIHE)=2834.505 E(IMPR)=92.461 E(VDW )=1730.790 E(ELEC)=-26868.153 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=60.581 | | 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)=15.836 E(kin)=11.050 temperature=0.633 | | Etotal =16.829 grad(E)=0.231 E(BOND)=12.141 E(ANGL)=8.781 | | E(DIHE)=2.370 E(IMPR)=2.892 E(VDW )=46.551 E(ELEC)=59.075 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=1.665 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19832.763 E(kin)=907.074 temperature=51.930 | | Etotal =-20739.838 grad(E)=11.539 E(BOND)=902.568 E(ANGL)=431.992 | | E(DIHE)=2835.278 E(IMPR)=97.052 E(VDW )=1658.196 E(ELEC)=-26734.404 | | E(HARM)=0.000 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=60.358 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.997 E(kin)=35.005 temperature=2.004 | | Etotal =124.353 grad(E)=0.549 E(BOND)=17.897 E(ANGL)=23.313 | | E(DIHE)=2.571 E(IMPR)=6.153 E(VDW )=84.681 E(ELEC)=158.763 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=1.564 | | 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 808020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19968.390 E(kin)=872.967 temperature=49.977 | | Etotal =-20841.357 grad(E)=11.126 E(BOND)=900.108 E(ANGL)=411.770 | | E(DIHE)=2826.933 E(IMPR)=91.156 E(VDW )=1738.392 E(ELEC)=-26884.373 | | E(HARM)=0.000 E(CDIH)=10.781 E(NCS )=0.000 E(NOE )=63.876 | | 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)=-19980.452 E(kin)=872.943 temperature=49.976 | | Etotal =-20853.395 grad(E)=11.093 E(BOND)=896.173 E(ANGL)=413.136 | | E(DIHE)=2828.134 E(IMPR)=88.676 E(VDW )=1766.050 E(ELEC)=-26915.650 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=61.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.377 E(kin)=8.250 temperature=0.472 | | Etotal =10.257 grad(E)=0.099 E(BOND)=10.833 E(ANGL)=5.917 | | E(DIHE)=2.954 E(IMPR)=2.567 E(VDW )=10.769 E(ELEC)=17.016 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=1.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19881.993 E(kin)=895.697 temperature=51.278 | | Etotal =-20777.690 grad(E)=11.390 E(BOND)=900.437 E(ANGL)=425.707 | | E(DIHE)=2832.897 E(IMPR)=94.260 E(VDW )=1694.148 E(ELEC)=-26794.819 | | E(HARM)=0.000 E(CDIH)=8.892 E(NCS )=0.000 E(NOE )=60.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.488 E(kin)=33.143 temperature=1.897 | | Etotal =114.934 grad(E)=0.499 E(BOND)=16.178 E(ANGL)=21.284 | | E(DIHE)=4.320 E(IMPR)=6.559 E(VDW )=86.048 E(ELEC)=155.565 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=1.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19946.170 E(kin)=866.070 temperature=49.582 | | Etotal =-20812.240 grad(E)=11.309 E(BOND)=906.490 E(ANGL)=440.192 | | E(DIHE)=2824.630 E(IMPR)=91.101 E(VDW )=1709.357 E(ELEC)=-26846.737 | | E(HARM)=0.000 E(CDIH)=8.905 E(NCS )=0.000 E(NOE )=53.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19964.870 E(kin)=870.680 temperature=49.846 | | Etotal =-20835.550 grad(E)=11.139 E(BOND)=892.634 E(ANGL)=418.942 | | E(DIHE)=2829.121 E(IMPR)=91.563 E(VDW )=1709.397 E(ELEC)=-26849.121 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=61.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.805 E(kin)=7.528 temperature=0.431 | | Etotal =11.665 grad(E)=0.097 E(BOND)=11.799 E(ANGL)=6.567 | | E(DIHE)=2.588 E(IMPR)=2.328 E(VDW )=9.836 E(ELEC)=9.678 | | E(HARM)=0.000 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=3.360 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19902.712 E(kin)=889.443 temperature=50.920 | | Etotal =-20792.155 grad(E)=11.328 E(BOND)=898.486 E(ANGL)=424.015 | | E(DIHE)=2831.953 E(IMPR)=93.586 E(VDW )=1697.960 E(ELEC)=-26808.395 | | E(HARM)=0.000 E(CDIH)=9.176 E(NCS )=0.000 E(NOE )=61.064 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.219 E(kin)=30.909 temperature=1.770 | | Etotal =102.806 grad(E)=0.448 E(BOND)=15.573 E(ANGL)=18.951 | | E(DIHE)=4.283 E(IMPR)=5.915 E(VDW )=74.973 E(ELEC)=136.845 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=2.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : -0.00129 0.00420 0.01613 ang. mom. [amu A/ps] : -13075.15953 -21244.98012 -17910.37930 kin. ener. [Kcal/mol] : 0.09787 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20372.924 E(kin)=439.316 temperature=25.151 | | Etotal =-20812.240 grad(E)=11.309 E(BOND)=906.490 E(ANGL)=440.192 | | E(DIHE)=2824.630 E(IMPR)=91.101 E(VDW )=1709.357 E(ELEC)=-26846.737 | | E(HARM)=0.000 E(CDIH)=8.905 E(NCS )=0.000 E(NOE )=53.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20842.289 E(kin)=453.184 temperature=25.945 | | Etotal =-21295.473 grad(E)=7.941 E(BOND)=803.190 E(ANGL)=323.121 | | E(DIHE)=2818.345 E(IMPR)=71.039 E(VDW )=1739.742 E(ELEC)=-27123.326 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=64.384 | | 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)=-20677.153 E(kin)=493.963 temperature=28.279 | | Etotal =-21171.116 grad(E)=8.542 E(BOND)=806.952 E(ANGL)=345.722 | | E(DIHE)=2822.456 E(IMPR)=76.966 E(VDW )=1697.943 E(ELEC)=-26989.571 | | E(HARM)=0.000 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=58.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.849 E(kin)=34.465 temperature=1.973 | | Etotal =115.186 grad(E)=0.745 E(BOND)=19.985 E(ANGL)=23.834 | | E(DIHE)=2.885 E(IMPR)=4.482 E(VDW )=15.228 E(ELEC)=79.428 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20902.185 E(kin)=440.741 temperature=25.232 | | Etotal =-21342.926 grad(E)=7.430 E(BOND)=805.143 E(ANGL)=309.597 | | E(DIHE)=2827.163 E(IMPR)=69.190 E(VDW )=1835.196 E(ELEC)=-27254.875 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=57.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20880.329 E(kin)=443.511 temperature=25.391 | | Etotal =-21323.840 grad(E)=7.710 E(BOND)=792.289 E(ANGL)=316.707 | | E(DIHE)=2823.252 E(IMPR)=70.738 E(VDW )=1808.028 E(ELEC)=-27202.862 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=60.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.558 E(kin)=9.701 temperature=0.555 | | Etotal =15.633 grad(E)=0.291 E(BOND)=11.022 E(ANGL)=6.545 | | E(DIHE)=2.815 E(IMPR)=2.020 E(VDW )=30.805 E(ELEC)=42.141 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=1.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20778.741 E(kin)=468.737 temperature=26.835 | | Etotal =-21247.478 grad(E)=8.126 E(BOND)=799.621 E(ANGL)=331.215 | | E(DIHE)=2822.854 E(IMPR)=73.852 E(VDW )=1752.985 E(ELEC)=-27096.217 | | E(HARM)=0.000 E(CDIH)=8.775 E(NCS )=0.000 E(NOE )=59.437 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.681 E(kin)=35.740 temperature=2.046 | | Etotal =112.193 grad(E)=0.702 E(BOND)=17.726 E(ANGL)=22.714 | | E(DIHE)=2.878 E(IMPR)=4.667 E(VDW )=60.167 E(ELEC)=124.159 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=2.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20897.484 E(kin)=444.020 temperature=25.420 | | Etotal =-21341.505 grad(E)=7.528 E(BOND)=788.647 E(ANGL)=315.389 | | E(DIHE)=2824.720 E(IMPR)=71.110 E(VDW )=1766.611 E(ELEC)=-27175.708 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=60.568 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20902.604 E(kin)=436.291 temperature=24.977 | | Etotal =-21338.895 grad(E)=7.618 E(BOND)=790.068 E(ANGL)=317.486 | | E(DIHE)=2828.095 E(IMPR)=70.035 E(VDW )=1810.242 E(ELEC)=-27221.510 | | E(HARM)=0.000 E(CDIH)=7.437 E(NCS )=0.000 E(NOE )=59.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.580 E(kin)=6.314 temperature=0.361 | | Etotal =6.914 grad(E)=0.174 E(BOND)=8.591 E(ANGL)=5.073 | | E(DIHE)=1.359 E(IMPR)=1.745 E(VDW )=21.416 E(ELEC)=26.861 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20820.029 E(kin)=457.922 temperature=26.216 | | Etotal =-21277.950 grad(E)=7.957 E(BOND)=796.436 E(ANGL)=326.638 | | E(DIHE)=2824.601 E(IMPR)=72.580 E(VDW )=1772.071 E(ELEC)=-27137.981 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=59.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.051 E(kin)=33.148 temperature=1.898 | | Etotal =101.314 grad(E)=0.629 E(BOND)=15.948 E(ANGL)=19.860 | | E(DIHE)=3.498 E(IMPR)=4.333 E(VDW )=57.400 E(ELEC)=118.347 | | E(HARM)=0.000 E(CDIH)=1.173 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 | ------------------------------------------------------------------------------- NBONDS: found 810858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20872.245 E(kin)=424.467 temperature=24.301 | | Etotal =-21296.712 grad(E)=7.988 E(BOND)=792.232 E(ANGL)=342.541 | | E(DIHE)=2830.270 E(IMPR)=75.361 E(VDW )=1737.044 E(ELEC)=-27138.143 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=56.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20888.946 E(kin)=433.351 temperature=24.809 | | Etotal =-21322.297 grad(E)=7.678 E(BOND)=783.096 E(ANGL)=324.107 | | E(DIHE)=2826.454 E(IMPR)=72.352 E(VDW )=1733.179 E(ELEC)=-27127.939 | | E(HARM)=0.000 E(CDIH)=8.137 E(NCS )=0.000 E(NOE )=58.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.932 E(kin)=4.548 temperature=0.260 | | Etotal =10.439 grad(E)=0.129 E(BOND)=8.191 E(ANGL)=6.203 | | E(DIHE)=2.596 E(IMPR)=1.894 E(VDW )=15.632 E(ELEC)=19.934 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=0.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20837.258 E(kin)=451.779 temperature=25.864 | | Etotal =-21289.037 grad(E)=7.887 E(BOND)=793.101 E(ANGL)=326.006 | | E(DIHE)=2825.064 E(IMPR)=72.523 E(VDW )=1762.348 E(ELEC)=-27135.471 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=59.111 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.418 E(kin)=30.700 temperature=1.758 | | Etotal =89.969 grad(E)=0.562 E(BOND)=15.521 E(ANGL)=17.511 | | E(DIHE)=3.392 E(IMPR)=3.871 E(VDW )=53.064 E(ELEC)=103.067 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=2.193 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.17014 1.87911 36.47986 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21296.712 grad(E)=7.988 E(BOND)=792.232 E(ANGL)=342.541 | | E(DIHE)=2830.270 E(IMPR)=75.361 E(VDW )=1737.044 E(ELEC)=-27138.143 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=56.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21304.580 grad(E)=7.749 E(BOND)=788.612 E(ANGL)=339.094 | | E(DIHE)=2830.180 E(IMPR)=74.729 E(VDW )=1736.911 E(ELEC)=-27138.087 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=56.915 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21364.600 grad(E)=5.742 E(BOND)=760.222 E(ANGL)=313.217 | | E(DIHE)=2829.407 E(IMPR)=70.339 E(VDW )=1735.781 E(ELEC)=-27137.589 | | E(HARM)=0.000 E(CDIH)=7.156 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21429.735 grad(E)=4.372 E(BOND)=721.794 E(ANGL)=289.285 | | E(DIHE)=2827.738 E(IMPR)=69.855 E(VDW )=1733.484 E(ELEC)=-27136.317 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=56.773 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21452.937 grad(E)=6.441 E(BOND)=699.074 E(ANGL)=280.471 | | E(DIHE)=2827.481 E(IMPR)=81.304 E(VDW )=1730.175 E(ELEC)=-27135.642 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=56.676 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21457.836 grad(E)=4.361 E(BOND)=703.699 E(ANGL)=282.480 | | E(DIHE)=2827.528 E(IMPR)=68.945 E(VDW )=1731.104 E(ELEC)=-27135.841 | | E(HARM)=0.000 E(CDIH)=7.550 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21491.616 grad(E)=2.428 E(BOND)=690.078 E(ANGL)=272.325 | | E(DIHE)=2827.780 E(IMPR)=62.476 E(VDW )=1727.496 E(ELEC)=-27135.813 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=56.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21493.143 grad(E)=2.844 E(BOND)=689.677 E(ANGL)=270.951 | | E(DIHE)=2827.877 E(IMPR)=63.525 E(VDW )=1726.618 E(ELEC)=-27135.807 | | E(HARM)=0.000 E(CDIH)=7.405 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.390 grad(E)=3.159 E(BOND)=686.303 E(ANGL)=267.193 | | E(DIHE)=2827.487 E(IMPR)=62.726 E(VDW )=1723.699 E(ELEC)=-27136.918 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=56.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21505.821 grad(E)=2.631 E(BOND)=686.504 E(ANGL)=267.553 | | E(DIHE)=2827.539 E(IMPR)=61.091 E(VDW )=1724.139 E(ELEC)=-27136.745 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=56.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.144 grad(E)=2.350 E(BOND)=682.436 E(ANGL)=264.270 | | E(DIHE)=2827.062 E(IMPR)=60.101 E(VDW )=1721.546 E(ELEC)=-27138.786 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=56.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21519.872 grad(E)=2.941 E(BOND)=681.934 E(ANGL)=263.704 | | E(DIHE)=2826.938 E(IMPR)=61.835 E(VDW )=1720.818 E(ELEC)=-27139.386 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=56.457 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21537.463 grad(E)=1.989 E(BOND)=679.417 E(ANGL)=260.242 | | E(DIHE)=2826.717 E(IMPR)=58.024 E(VDW )=1717.271 E(ELEC)=-27143.357 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=56.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21538.656 grad(E)=2.467 E(BOND)=679.885 E(ANGL)=259.867 | | E(DIHE)=2826.667 E(IMPR)=59.213 E(VDW )=1716.177 E(ELEC)=-27144.687 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=56.335 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21550.805 grad(E)=2.735 E(BOND)=678.117 E(ANGL)=256.769 | | E(DIHE)=2826.955 E(IMPR)=60.879 E(VDW )=1712.908 E(ELEC)=-27150.219 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=56.291 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21550.884 grad(E)=2.525 E(BOND)=678.044 E(ANGL)=256.872 | | E(DIHE)=2826.929 E(IMPR)=60.139 E(VDW )=1713.133 E(ELEC)=-27149.810 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=56.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21566.443 grad(E)=1.898 E(BOND)=678.270 E(ANGL)=253.995 | | E(DIHE)=2827.282 E(IMPR)=57.660 E(VDW )=1710.108 E(ELEC)=-27157.467 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=56.307 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21567.683 grad(E)=2.431 E(BOND)=679.752 E(ANGL)=253.740 | | E(DIHE)=2827.439 E(IMPR)=58.851 E(VDW )=1709.125 E(ELEC)=-27160.302 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=56.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21586.488 grad(E)=2.085 E(BOND)=681.368 E(ANGL)=250.603 | | E(DIHE)=2826.722 E(IMPR)=58.791 E(VDW )=1706.083 E(ELEC)=-27174.284 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=56.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21587.345 grad(E)=2.556 E(BOND)=683.077 E(ANGL)=250.826 | | E(DIHE)=2826.559 E(IMPR)=60.255 E(VDW )=1705.462 E(ELEC)=-27177.952 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=56.474 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21585.092 grad(E)=6.051 E(BOND)=690.343 E(ANGL)=251.833 | | E(DIHE)=2826.412 E(IMPR)=75.284 E(VDW )=1703.386 E(ELEC)=-27196.989 | | E(HARM)=0.000 E(CDIH)=8.005 E(NCS )=0.000 E(NOE )=56.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.638 grad(E)=2.528 E(BOND)=684.760 E(ANGL)=250.488 | | E(DIHE)=2826.455 E(IMPR)=59.898 E(VDW )=1704.242 E(ELEC)=-27186.976 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=56.539 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.625 grad(E)=1.456 E(BOND)=686.492 E(ANGL)=249.738 | | E(DIHE)=2826.617 E(IMPR)=57.458 E(VDW )=1703.382 E(ELEC)=-27195.577 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=56.584 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21608.129 grad(E)=1.716 E(BOND)=687.755 E(ANGL)=249.912 | | E(DIHE)=2826.676 E(IMPR)=57.919 E(VDW )=1703.231 E(ELEC)=-27197.846 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=56.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.981 grad(E)=1.378 E(BOND)=687.290 E(ANGL)=248.899 | | E(DIHE)=2826.485 E(IMPR)=56.995 E(VDW )=1702.951 E(ELEC)=-27201.789 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=56.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21615.635 grad(E)=1.819 E(BOND)=687.685 E(ANGL)=248.843 | | E(DIHE)=2826.432 E(IMPR)=57.774 E(VDW )=1702.888 E(ELEC)=-27203.435 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=56.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21621.477 grad(E)=2.505 E(BOND)=686.779 E(ANGL)=247.746 | | E(DIHE)=2826.423 E(IMPR)=59.031 E(VDW )=1703.038 E(ELEC)=-27208.694 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=56.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.779 grad(E)=2.023 E(BOND)=686.715 E(ANGL)=247.780 | | E(DIHE)=2826.420 E(IMPR)=57.877 E(VDW )=1702.982 E(ELEC)=-27207.743 | | E(HARM)=0.000 E(CDIH)=7.561 E(NCS )=0.000 E(NOE )=56.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.406 grad(E)=1.318 E(BOND)=684.830 E(ANGL)=246.978 | | E(DIHE)=2826.342 E(IMPR)=56.046 E(VDW )=1703.327 E(ELEC)=-27212.135 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=56.635 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21632.089 grad(E)=1.733 E(BOND)=684.738 E(ANGL)=247.263 | | E(DIHE)=2826.348 E(IMPR)=56.687 E(VDW )=1703.723 E(ELEC)=-27215.098 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=56.653 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21640.717 grad(E)=1.480 E(BOND)=681.651 E(ANGL)=247.275 | | E(DIHE)=2826.000 E(IMPR)=56.212 E(VDW )=1704.441 E(ELEC)=-27220.342 | | E(HARM)=0.000 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=56.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.888 grad(E)=1.697 E(BOND)=681.578 E(ANGL)=247.501 | | E(DIHE)=2825.956 E(IMPR)=56.638 E(VDW )=1704.600 E(ELEC)=-27221.188 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=56.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21638.853 grad(E)=4.031 E(BOND)=681.221 E(ANGL)=247.155 | | E(DIHE)=2825.679 E(IMPR)=63.469 E(VDW )=1705.709 E(ELEC)=-27226.292 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=56.899 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21644.654 grad(E)=1.533 E(BOND)=680.704 E(ANGL)=246.965 | | E(DIHE)=2825.821 E(IMPR)=56.214 E(VDW )=1705.023 E(ELEC)=-27223.473 | | E(HARM)=0.000 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=56.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21649.080 grad(E)=1.072 E(BOND)=679.771 E(ANGL)=245.769 | | E(DIHE)=2825.721 E(IMPR)=55.216 E(VDW )=1705.491 E(ELEC)=-27225.322 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=56.851 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21650.140 grad(E)=1.489 E(BOND)=679.692 E(ANGL)=245.264 | | E(DIHE)=2825.659 E(IMPR)=55.647 E(VDW )=1705.917 E(ELEC)=-27226.764 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=56.890 | | 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= 0.0003 ----------------------- | Etotal =-21655.694 grad(E)=1.726 E(BOND)=678.822 E(ANGL)=244.130 | | E(DIHE)=2825.441 E(IMPR)=55.850 E(VDW )=1707.029 E(ELEC)=-27231.542 | | E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=56.882 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21655.725 grad(E)=1.861 E(BOND)=678.836 E(ANGL)=244.094 | | E(DIHE)=2825.426 E(IMPR)=56.125 E(VDW )=1707.130 E(ELEC)=-27231.925 | | E(HARM)=0.000 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=56.882 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.917 grad(E)=1.340 E(BOND)=679.575 E(ANGL)=243.956 | | E(DIHE)=2825.113 E(IMPR)=55.214 E(VDW )=1708.681 E(ELEC)=-27238.909 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=56.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21661.991 grad(E)=1.486 E(BOND)=679.819 E(ANGL)=244.058 | | E(DIHE)=2825.079 E(IMPR)=55.476 E(VDW )=1708.892 E(ELEC)=-27239.757 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=56.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.912 grad(E)=1.328 E(BOND)=681.215 E(ANGL)=243.853 | | E(DIHE)=2824.885 E(IMPR)=55.034 E(VDW )=1710.100 E(ELEC)=-27246.332 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=56.792 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21667.195 grad(E)=1.671 E(BOND)=681.894 E(ANGL)=243.956 | | E(DIHE)=2824.832 E(IMPR)=55.636 E(VDW )=1710.502 E(ELEC)=-27248.324 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=56.783 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.343 grad(E)=1.423 E(BOND)=684.712 E(ANGL)=243.508 | | E(DIHE)=2824.760 E(IMPR)=54.675 E(VDW )=1712.498 E(ELEC)=-27256.835 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=56.760 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21672.344 grad(E)=1.406 E(BOND)=684.667 E(ANGL)=243.505 | | E(DIHE)=2824.761 E(IMPR)=54.652 E(VDW )=1712.474 E(ELEC)=-27256.740 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=56.760 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.097 grad(E)=1.033 E(BOND)=685.195 E(ANGL)=242.151 | | E(DIHE)=2824.605 E(IMPR)=53.765 E(VDW )=1714.227 E(ELEC)=-27261.479 | | E(HARM)=0.000 E(CDIH)=7.686 E(NCS )=0.000 E(NOE )=56.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21677.583 grad(E)=1.352 E(BOND)=685.854 E(ANGL)=241.806 | | E(DIHE)=2824.550 E(IMPR)=54.208 E(VDW )=1715.047 E(ELEC)=-27263.544 | | E(HARM)=0.000 E(CDIH)=7.740 E(NCS )=0.000 E(NOE )=56.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21682.306 grad(E)=1.336 E(BOND)=686.454 E(ANGL)=240.878 | | E(DIHE)=2824.128 E(IMPR)=53.582 E(VDW )=1717.840 E(ELEC)=-27269.608 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=56.739 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21682.309 grad(E)=1.305 E(BOND)=686.409 E(ANGL)=240.880 | | E(DIHE)=2824.138 E(IMPR)=53.540 E(VDW )=1717.773 E(ELEC)=-27269.469 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=56.739 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21683.301 grad(E)=2.600 E(BOND)=687.213 E(ANGL)=241.216 | | E(DIHE)=2823.816 E(IMPR)=56.215 E(VDW )=1720.536 E(ELEC)=-27276.472 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=56.673 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21684.790 grad(E)=1.350 E(BOND)=686.603 E(ANGL)=240.893 | | E(DIHE)=2823.950 E(IMPR)=53.613 E(VDW )=1719.297 E(ELEC)=-27273.421 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=56.699 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.254 grad(E)=0.875 E(BOND)=686.559 E(ANGL)=241.139 | | E(DIHE)=2823.817 E(IMPR)=53.015 E(VDW )=1720.907 E(ELEC)=-27277.799 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=56.620 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21688.897 grad(E)=1.146 E(BOND)=687.018 E(ANGL)=241.621 | | E(DIHE)=2823.739 E(IMPR)=53.360 E(VDW )=1722.010 E(ELEC)=-27280.658 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=56.572 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21692.934 grad(E)=1.003 E(BOND)=685.293 E(ANGL)=241.189 | | E(DIHE)=2823.556 E(IMPR)=53.350 E(VDW )=1723.929 E(ELEC)=-27284.192 | | E(HARM)=0.000 E(CDIH)=7.528 E(NCS )=0.000 E(NOE )=56.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21693.550 grad(E)=1.433 E(BOND)=684.831 E(ANGL)=241.277 | | E(DIHE)=2823.464 E(IMPR)=54.079 E(VDW )=1725.088 E(ELEC)=-27286.205 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=56.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21694.890 grad(E)=2.187 E(BOND)=683.114 E(ANGL)=241.747 | | E(DIHE)=2823.150 E(IMPR)=55.712 E(VDW )=1728.169 E(ELEC)=-27290.521 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=56.086 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21696.268 grad(E)=1.129 E(BOND)=683.513 E(ANGL)=241.319 | | E(DIHE)=2823.272 E(IMPR)=53.708 E(VDW )=1726.846 E(ELEC)=-27288.732 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=56.183 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.767 grad(E)=0.743 E(BOND)=682.452 E(ANGL)=241.104 | | E(DIHE)=2823.185 E(IMPR)=53.289 E(VDW )=1727.877 E(ELEC)=-27290.270 | | E(HARM)=0.000 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=56.103 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21699.540 grad(E)=0.974 E(BOND)=681.981 E(ANGL)=241.225 | | E(DIHE)=2823.116 E(IMPR)=53.543 E(VDW )=1728.898 E(ELEC)=-27291.720 | | E(HARM)=0.000 E(CDIH)=7.386 E(NCS )=0.000 E(NOE )=56.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21702.041 grad(E)=1.049 E(BOND)=682.051 E(ANGL)=241.009 | | E(DIHE)=2822.953 E(IMPR)=53.613 E(VDW )=1730.548 E(ELEC)=-27295.481 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=55.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21702.042 grad(E)=1.076 E(BOND)=682.070 E(ANGL)=241.014 | | E(DIHE)=2822.950 E(IMPR)=53.650 E(VDW )=1730.593 E(ELEC)=-27295.581 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=55.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.680 grad(E)=1.536 E(BOND)=683.120 E(ANGL)=240.798 | | E(DIHE)=2822.811 E(IMPR)=54.391 E(VDW )=1732.325 E(ELEC)=-27300.392 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=55.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21703.902 grad(E)=1.107 E(BOND)=682.744 E(ANGL)=240.780 | | E(DIHE)=2822.844 E(IMPR)=53.755 E(VDW )=1731.868 E(ELEC)=-27299.157 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=55.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21706.356 grad(E)=0.797 E(BOND)=683.397 E(ANGL)=240.351 | | E(DIHE)=2822.837 E(IMPR)=53.529 E(VDW )=1733.047 E(ELEC)=-27302.819 | | E(HARM)=0.000 E(CDIH)=7.322 E(NCS )=0.000 E(NOE )=55.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21706.634 grad(E)=1.049 E(BOND)=683.920 E(ANGL)=240.303 | | E(DIHE)=2822.842 E(IMPR)=53.884 E(VDW )=1733.624 E(ELEC)=-27304.534 | | E(HARM)=0.000 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=55.997 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21708.803 grad(E)=1.226 E(BOND)=684.387 E(ANGL)=239.318 | | E(DIHE)=2822.873 E(IMPR)=54.381 E(VDW )=1735.300 E(ELEC)=-27308.406 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=56.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21708.832 grad(E)=1.095 E(BOND)=684.287 E(ANGL)=239.384 | | E(DIHE)=2822.869 E(IMPR)=54.175 E(VDW )=1735.121 E(ELEC)=-27308.008 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=56.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.055 grad(E)=0.891 E(BOND)=684.825 E(ANGL)=238.418 | | E(DIHE)=2822.829 E(IMPR)=54.037 E(VDW )=1736.628 E(ELEC)=-27311.278 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=56.319 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.056 grad(E)=0.901 E(BOND)=684.838 E(ANGL)=238.411 | | E(DIHE)=2822.829 E(IMPR)=54.050 E(VDW )=1736.647 E(ELEC)=-27311.316 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=56.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.964 grad(E)=0.828 E(BOND)=685.475 E(ANGL)=237.993 | | E(DIHE)=2822.804 E(IMPR)=53.769 E(VDW )=1737.704 E(ELEC)=-27314.445 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=56.510 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21713.119 grad(E)=1.087 E(BOND)=685.852 E(ANGL)=237.919 | | E(DIHE)=2822.798 E(IMPR)=53.982 E(VDW )=1738.118 E(ELEC)=-27315.623 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=56.583 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.185 grad(E)=0.895 E(BOND)=687.144 E(ANGL)=237.807 | | E(DIHE)=2822.742 E(IMPR)=53.499 E(VDW )=1739.815 E(ELEC)=-27320.368 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=56.850 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21715.185 grad(E)=0.897 E(BOND)=687.147 E(ANGL)=237.808 | | E(DIHE)=2822.742 E(IMPR)=53.501 E(VDW )=1739.818 E(ELEC)=-27320.377 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=56.851 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21717.251 grad(E)=0.641 E(BOND)=687.030 E(ANGL)=237.519 | | E(DIHE)=2822.859 E(IMPR)=53.071 E(VDW )=1741.266 E(ELEC)=-27323.200 | | E(HARM)=0.000 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=57.005 | | 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= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-21717.836 grad(E)=0.910 E(BOND)=687.360 E(ANGL)=237.540 | | E(DIHE)=2822.974 E(IMPR)=53.142 E(VDW )=1742.598 E(ELEC)=-27325.697 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=57.146 | | 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= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-21718.489 grad(E)=1.989 E(BOND)=686.940 E(ANGL)=237.058 | | E(DIHE)=2822.996 E(IMPR)=54.264 E(VDW )=1745.589 E(ELEC)=-27329.746 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=57.441 | | 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= 76 ------ stepsize= -0.0002 ----------------------- | Etotal =-21719.347 grad(E)=1.066 E(BOND)=686.943 E(ANGL)=237.148 | | E(DIHE)=2822.978 E(IMPR)=52.980 E(VDW )=1744.277 E(ELEC)=-27328.009 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=57.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.203 grad(E)=0.702 E(BOND)=686.341 E(ANGL)=236.649 | | E(DIHE)=2822.885 E(IMPR)=52.506 E(VDW )=1746.016 E(ELEC)=-27330.108 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=57.473 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21721.305 grad(E)=0.853 E(BOND)=686.274 E(ANGL)=236.572 | | E(DIHE)=2822.862 E(IMPR)=52.608 E(VDW )=1746.544 E(ELEC)=-27330.727 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=57.522 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.041 grad(E)=0.588 E(BOND)=685.670 E(ANGL)=236.219 | | E(DIHE)=2822.788 E(IMPR)=52.368 E(VDW )=1748.171 E(ELEC)=-27332.985 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=57.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21723.354 grad(E)=0.793 E(BOND)=685.507 E(ANGL)=236.141 | | E(DIHE)=2822.756 E(IMPR)=52.588 E(VDW )=1749.241 E(ELEC)=-27334.429 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=57.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21724.843 grad(E)=1.055 E(BOND)=685.294 E(ANGL)=236.417 | | E(DIHE)=2822.643 E(IMPR)=52.881 E(VDW )=1751.869 E(ELEC)=-27338.788 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=57.728 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21724.884 grad(E)=0.899 E(BOND)=685.264 E(ANGL)=236.335 | | E(DIHE)=2822.657 E(IMPR)=52.703 E(VDW )=1751.493 E(ELEC)=-27338.175 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=57.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.017 grad(E)=0.989 E(BOND)=685.378 E(ANGL)=236.613 | | E(DIHE)=2822.674 E(IMPR)=52.840 E(VDW )=1753.893 E(ELEC)=-27342.111 | | E(HARM)=0.000 E(CDIH)=7.014 E(NCS )=0.000 E(NOE )=57.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21726.098 grad(E)=0.765 E(BOND)=685.296 E(ANGL)=236.517 | | E(DIHE)=2822.668 E(IMPR)=52.606 E(VDW )=1753.393 E(ELEC)=-27341.302 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=57.690 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.434 grad(E)=0.559 E(BOND)=685.121 E(ANGL)=236.201 | | E(DIHE)=2822.728 E(IMPR)=52.391 E(VDW )=1754.809 E(ELEC)=-27343.301 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=57.619 | | 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= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.892 grad(E)=0.817 E(BOND)=685.222 E(ANGL)=236.068 | | E(DIHE)=2822.798 E(IMPR)=52.557 E(VDW )=1756.281 E(ELEC)=-27345.338 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=57.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21728.786 grad(E)=1.460 E(BOND)=685.229 E(ANGL)=235.665 | | E(DIHE)=2822.911 E(IMPR)=53.212 E(VDW )=1759.370 E(ELEC)=-27349.538 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=57.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21729.087 grad(E)=0.933 E(BOND)=685.133 E(ANGL)=235.735 | | E(DIHE)=2822.871 E(IMPR)=52.573 E(VDW )=1758.326 E(ELEC)=-27348.137 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=57.429 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.609 grad(E)=0.622 E(BOND)=685.311 E(ANGL)=235.622 | | E(DIHE)=2822.936 E(IMPR)=52.268 E(VDW )=1760.465 E(ELEC)=-27351.493 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=57.299 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21730.733 grad(E)=0.778 E(BOND)=685.495 E(ANGL)=235.658 | | E(DIHE)=2822.965 E(IMPR)=52.387 E(VDW )=1761.287 E(ELEC)=-27352.759 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=57.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.078 grad(E)=0.685 E(BOND)=686.370 E(ANGL)=235.878 | | E(DIHE)=2822.941 E(IMPR)=52.299 E(VDW )=1763.367 E(ELEC)=-27356.999 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=57.124 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21732.119 grad(E)=0.811 E(BOND)=686.607 E(ANGL)=235.958 | | E(DIHE)=2822.938 E(IMPR)=52.420 E(VDW )=1763.805 E(ELEC)=-27357.878 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=57.098 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21733.357 grad(E)=0.817 E(BOND)=687.845 E(ANGL)=235.944 | | E(DIHE)=2822.928 E(IMPR)=52.637 E(VDW )=1766.416 E(ELEC)=-27362.987 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=56.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21733.372 grad(E)=0.733 E(BOND)=687.695 E(ANGL)=235.926 | | E(DIHE)=2822.928 E(IMPR)=52.537 E(VDW )=1766.161 E(ELEC)=-27362.494 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=56.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.612 grad(E)=0.623 E(BOND)=687.835 E(ANGL)=235.487 | | E(DIHE)=2822.970 E(IMPR)=52.569 E(VDW )=1768.184 E(ELEC)=-27365.431 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=56.853 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21734.675 grad(E)=0.770 E(BOND)=687.948 E(ANGL)=235.408 | | E(DIHE)=2822.984 E(IMPR)=52.732 E(VDW )=1768.761 E(ELEC)=-27366.257 | | E(HARM)=0.000 E(CDIH)=6.926 E(NCS )=0.000 E(NOE )=56.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21735.859 grad(E)=0.926 E(BOND)=687.708 E(ANGL)=235.085 | | E(DIHE)=2822.959 E(IMPR)=52.897 E(VDW )=1771.268 E(ELEC)=-27369.420 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=56.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21735.869 grad(E)=0.845 E(BOND)=687.707 E(ANGL)=235.098 | | E(DIHE)=2822.961 E(IMPR)=52.813 E(VDW )=1771.054 E(ELEC)=-27369.153 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=56.715 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21737.251 grad(E)=0.633 E(BOND)=687.550 E(ANGL)=235.209 | | E(DIHE)=2822.957 E(IMPR)=52.409 E(VDW )=1773.329 E(ELEC)=-27372.262 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=56.645 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21737.286 grad(E)=0.735 E(BOND)=687.574 E(ANGL)=235.263 | | E(DIHE)=2822.958 E(IMPR)=52.459 E(VDW )=1773.763 E(ELEC)=-27372.845 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=56.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.548 grad(E)=0.722 E(BOND)=687.697 E(ANGL)=235.394 | | E(DIHE)=2822.908 E(IMPR)=52.384 E(VDW )=1775.826 E(ELEC)=-27376.254 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=56.632 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21738.588 grad(E)=0.862 E(BOND)=687.779 E(ANGL)=235.458 | | E(DIHE)=2822.898 E(IMPR)=52.494 E(VDW )=1776.270 E(ELEC)=-27376.978 | | E(HARM)=0.000 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=56.632 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.436 grad(E)=0.949 E(BOND)=688.152 E(ANGL)=235.723 | | E(DIHE)=2822.831 E(IMPR)=52.610 E(VDW )=1778.894 E(ELEC)=-27381.140 | | E(HARM)=0.000 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=56.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21739.553 grad(E)=0.668 E(BOND)=687.999 E(ANGL)=235.618 | | E(DIHE)=2822.847 E(IMPR)=52.348 E(VDW )=1778.209 E(ELEC)=-27380.066 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=56.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-21740.477 grad(E)=0.466 E(BOND)=687.762 E(ANGL)=235.560 | | E(DIHE)=2822.868 E(IMPR)=52.110 E(VDW )=1779.365 E(ELEC)=-27381.633 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=56.639 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-21740.992 grad(E)=0.594 E(BOND)=687.731 E(ANGL)=235.662 | | E(DIHE)=2822.907 E(IMPR)=52.051 E(VDW )=1781.112 E(ELEC)=-27383.960 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=56.632 | | 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= 107 ------ stepsize= 0.0004 ----------------------- | Etotal =-21742.303 grad(E)=0.592 E(BOND)=687.172 E(ANGL)=235.338 | | E(DIHE)=2822.770 E(IMPR)=52.062 E(VDW )=1783.419 E(ELEC)=-27386.463 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=56.584 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21742.333 grad(E)=0.690 E(BOND)=687.141 E(ANGL)=235.325 | | E(DIHE)=2822.749 E(IMPR)=52.141 E(VDW )=1783.836 E(ELEC)=-27386.909 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=56.576 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21743.000 grad(E)=1.201 E(BOND)=687.484 E(ANGL)=235.547 | | E(DIHE)=2822.650 E(IMPR)=52.562 E(VDW )=1786.663 E(ELEC)=-27391.216 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=56.584 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21743.226 grad(E)=0.766 E(BOND)=687.292 E(ANGL)=235.420 | | E(DIHE)=2822.680 E(IMPR)=52.118 E(VDW )=1785.708 E(ELEC)=-27389.776 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=56.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.259 grad(E)=0.574 E(BOND)=687.791 E(ANGL)=235.734 | | E(DIHE)=2822.623 E(IMPR)=51.898 E(VDW )=1787.612 E(ELEC)=-27393.266 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=56.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21744.285 grad(E)=0.666 E(BOND)=687.922 E(ANGL)=235.818 | | E(DIHE)=2822.614 E(IMPR)=51.950 E(VDW )=1787.969 E(ELEC)=-27393.914 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=56.631 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21745.269 grad(E)=0.569 E(BOND)=688.301 E(ANGL)=235.998 | | E(DIHE)=2822.550 E(IMPR)=51.779 E(VDW )=1789.694 E(ELEC)=-27397.015 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=56.688 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21745.326 grad(E)=0.715 E(BOND)=688.476 E(ANGL)=236.091 | | E(DIHE)=2822.534 E(IMPR)=51.861 E(VDW )=1790.231 E(ELEC)=-27397.967 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=56.706 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21746.019 grad(E)=0.927 E(BOND)=688.839 E(ANGL)=235.909 | | E(DIHE)=2822.497 E(IMPR)=52.165 E(VDW )=1792.468 E(ELEC)=-27401.425 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=56.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21746.106 grad(E)=0.672 E(BOND)=688.703 E(ANGL)=235.926 | | E(DIHE)=2822.505 E(IMPR)=51.911 E(VDW )=1791.902 E(ELEC)=-27400.558 | | E(HARM)=0.000 E(CDIH)=6.750 E(NCS )=0.000 E(NOE )=56.756 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.059 grad(E)=0.456 E(BOND)=688.758 E(ANGL)=235.428 | | E(DIHE)=2822.466 E(IMPR)=51.857 E(VDW )=1793.344 E(ELEC)=-27402.475 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=56.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21747.208 grad(E)=0.608 E(BOND)=688.910 E(ANGL)=235.218 | | E(DIHE)=2822.450 E(IMPR)=52.007 E(VDW )=1794.191 E(ELEC)=-27403.585 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=56.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21748.125 grad(E)=0.697 E(BOND)=689.321 E(ANGL)=234.725 | | E(DIHE)=2822.471 E(IMPR)=52.058 E(VDW )=1795.993 E(ELEC)=-27406.387 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=56.900 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.125 grad(E)=0.713 E(BOND)=689.336 E(ANGL)=234.716 | | E(DIHE)=2822.472 E(IMPR)=52.072 E(VDW )=1796.036 E(ELEC)=-27406.452 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=56.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21749.133 grad(E)=0.568 E(BOND)=690.019 E(ANGL)=234.486 | | E(DIHE)=2822.450 E(IMPR)=51.914 E(VDW )=1797.919 E(ELEC)=-27409.715 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=57.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21749.142 grad(E)=0.625 E(BOND)=690.119 E(ANGL)=234.477 | | E(DIHE)=2822.449 E(IMPR)=51.950 E(VDW )=1798.126 E(ELEC)=-27410.070 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=57.019 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.105 grad(E)=0.596 E(BOND)=690.420 E(ANGL)=234.315 | | E(DIHE)=2822.414 E(IMPR)=52.009 E(VDW )=1799.668 E(ELEC)=-27412.803 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=57.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21750.156 grad(E)=0.746 E(BOND)=690.560 E(ANGL)=234.307 | | E(DIHE)=2822.407 E(IMPR)=52.149 E(VDW )=1800.118 E(ELEC)=-27413.589 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=57.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.906 grad(E)=0.809 E(BOND)=690.770 E(ANGL)=234.294 | | E(DIHE)=2822.485 E(IMPR)=51.996 E(VDW )=1802.103 E(ELEC)=-27416.502 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=57.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21750.960 grad(E)=0.624 E(BOND)=690.686 E(ANGL)=234.271 | | E(DIHE)=2822.467 E(IMPR)=51.894 E(VDW )=1801.689 E(ELEC)=-27415.903 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=57.227 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21751.730 grad(E)=0.448 E(BOND)=690.332 E(ANGL)=234.107 | | E(DIHE)=2822.510 E(IMPR)=51.630 E(VDW )=1802.691 E(ELEC)=-27416.948 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=57.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21751.844 grad(E)=0.604 E(BOND)=690.209 E(ANGL)=234.066 | | E(DIHE)=2822.539 E(IMPR)=51.655 E(VDW )=1803.263 E(ELEC)=-27417.535 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=57.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21752.576 grad(E)=0.743 E(BOND)=689.593 E(ANGL)=233.856 | | E(DIHE)=2822.478 E(IMPR)=51.785 E(VDW )=1804.804 E(ELEC)=-27419.081 | | E(HARM)=0.000 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=57.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21752.586 grad(E)=0.663 E(BOND)=689.638 E(ANGL)=233.867 | | E(DIHE)=2822.484 E(IMPR)=51.720 E(VDW )=1804.641 E(ELEC)=-27418.920 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=57.273 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21753.309 grad(E)=0.559 E(BOND)=689.314 E(ANGL)=233.897 | | E(DIHE)=2822.443 E(IMPR)=51.733 E(VDW )=1806.067 E(ELEC)=-27420.755 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=57.252 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21753.310 grad(E)=0.546 E(BOND)=689.319 E(ANGL)=233.894 | | E(DIHE)=2822.444 E(IMPR)=51.722 E(VDW )=1806.033 E(ELEC)=-27420.712 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=57.252 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.066 grad(E)=0.377 E(BOND)=689.357 E(ANGL)=234.071 | | E(DIHE)=2822.428 E(IMPR)=51.516 E(VDW )=1806.959 E(ELEC)=-27422.350 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=57.217 | | 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= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.372 grad(E)=0.511 E(BOND)=689.616 E(ANGL)=234.421 | | E(DIHE)=2822.416 E(IMPR)=51.447 E(VDW )=1808.049 E(ELEC)=-27424.242 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=57.179 | | 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= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-21755.240 grad(E)=0.744 E(BOND)=689.803 E(ANGL)=234.308 | | E(DIHE)=2822.328 E(IMPR)=51.598 E(VDW )=1809.636 E(ELEC)=-27426.734 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=57.110 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21755.243 grad(E)=0.701 E(BOND)=689.776 E(ANGL)=234.304 | | E(DIHE)=2822.333 E(IMPR)=51.566 E(VDW )=1809.543 E(ELEC)=-27426.591 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=57.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21755.714 grad(E)=0.860 E(BOND)=689.973 E(ANGL)=234.283 | | E(DIHE)=2822.202 E(IMPR)=51.699 E(VDW )=1811.062 E(ELEC)=-27428.724 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=57.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21755.840 grad(E)=0.546 E(BOND)=689.867 E(ANGL)=234.258 | | E(DIHE)=2822.242 E(IMPR)=51.468 E(VDW )=1810.580 E(ELEC)=-27428.055 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=57.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-21756.419 grad(E)=0.406 E(BOND)=689.742 E(ANGL)=234.258 | | E(DIHE)=2822.168 E(IMPR)=51.366 E(VDW )=1811.279 E(ELEC)=-27429.034 | | E(HARM)=0.000 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=57.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-21756.766 grad(E)=0.588 E(BOND)=689.738 E(ANGL)=234.378 | | E(DIHE)=2822.057 E(IMPR)=51.425 E(VDW )=1812.396 E(ELEC)=-27430.571 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=57.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21757.141 grad(E)=0.996 E(BOND)=690.450 E(ANGL)=234.731 | | E(DIHE)=2821.871 E(IMPR)=51.860 E(VDW )=1814.295 E(ELEC)=-27434.106 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=57.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21757.346 grad(E)=0.587 E(BOND)=690.130 E(ANGL)=234.560 | | E(DIHE)=2821.939 E(IMPR)=51.458 E(VDW )=1813.582 E(ELEC)=-27432.791 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=57.044 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21758.063 grad(E)=0.443 E(BOND)=690.732 E(ANGL)=234.635 | | E(DIHE)=2821.827 E(IMPR)=51.548 E(VDW )=1814.770 E(ELEC)=-27435.289 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=57.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21758.106 grad(E)=0.551 E(BOND)=690.968 E(ANGL)=234.690 | | E(DIHE)=2821.794 E(IMPR)=51.665 E(VDW )=1815.141 E(ELEC)=-27436.059 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=57.016 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21758.786 grad(E)=0.566 E(BOND)=691.217 E(ANGL)=234.656 | | E(DIHE)=2821.798 E(IMPR)=51.665 E(VDW )=1816.462 E(ELEC)=-27438.227 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=56.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21758.786 grad(E)=0.580 E(BOND)=691.227 E(ANGL)=234.657 | | E(DIHE)=2821.798 E(IMPR)=51.675 E(VDW )=1816.495 E(ELEC)=-27438.280 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=56.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.460 grad(E)=0.557 E(BOND)=691.001 E(ANGL)=234.488 | | E(DIHE)=2821.783 E(IMPR)=51.647 E(VDW )=1817.815 E(ELEC)=-27439.806 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=56.953 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21759.460 grad(E)=0.551 E(BOND)=691.001 E(ANGL)=234.489 | | E(DIHE)=2821.783 E(IMPR)=51.643 E(VDW )=1817.802 E(ELEC)=-27439.791 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=56.954 | | 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 812096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21760.128 grad(E)=0.505 E(BOND)=690.808 E(ANGL)=234.316 | | E(DIHE)=2821.748 E(IMPR)=51.554 E(VDW )=1818.892 E(ELEC)=-27441.057 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=56.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21760.133 grad(E)=0.551 E(BOND)=690.804 E(ANGL)=234.308 | | E(DIHE)=2821.746 E(IMPR)=51.578 E(VDW )=1818.998 E(ELEC)=-27441.178 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=56.903 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21760.558 grad(E)=0.797 E(BOND)=690.969 E(ANGL)=234.216 | | E(DIHE)=2821.780 E(IMPR)=51.608 E(VDW )=1820.182 E(ELEC)=-27442.912 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=56.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21760.623 grad(E)=0.567 E(BOND)=690.893 E(ANGL)=234.221 | | E(DIHE)=2821.770 E(IMPR)=51.479 E(VDW )=1819.864 E(ELEC)=-27442.451 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=56.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21761.227 grad(E)=0.379 E(BOND)=691.120 E(ANGL)=234.175 | | E(DIHE)=2821.795 E(IMPR)=51.308 E(VDW )=1820.679 E(ELEC)=-27443.884 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=56.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.263 grad(E)=0.462 E(BOND)=691.232 E(ANGL)=234.187 | | E(DIHE)=2821.804 E(IMPR)=51.329 E(VDW )=1820.931 E(ELEC)=-27444.322 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=56.806 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21761.841 grad(E)=0.392 E(BOND)=691.131 E(ANGL)=234.135 | | E(DIHE)=2821.739 E(IMPR)=51.359 E(VDW )=1821.559 E(ELEC)=-27445.323 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=56.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.928 grad(E)=0.554 E(BOND)=691.146 E(ANGL)=234.150 | | E(DIHE)=2821.704 E(IMPR)=51.487 E(VDW )=1821.918 E(ELEC)=-27445.886 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=56.801 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21762.301 grad(E)=0.764 E(BOND)=690.922 E(ANGL)=234.085 | | E(DIHE)=2821.603 E(IMPR)=51.745 E(VDW )=1822.831 E(ELEC)=-27447.020 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=56.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-21762.390 grad(E)=0.506 E(BOND)=690.956 E(ANGL)=234.081 | | E(DIHE)=2821.633 E(IMPR)=51.528 E(VDW )=1822.549 E(ELEC)=-27446.675 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=56.824 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21762.953 grad(E)=0.344 E(BOND)=690.763 E(ANGL)=233.886 | | E(DIHE)=2821.564 E(IMPR)=51.505 E(VDW )=1823.006 E(ELEC)=-27447.223 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=56.862 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21763.086 grad(E)=0.468 E(BOND)=690.709 E(ANGL)=233.795 | | E(DIHE)=2821.514 E(IMPR)=51.619 E(VDW )=1823.366 E(ELEC)=-27447.644 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=56.892 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21763.724 grad(E)=0.454 E(BOND)=691.191 E(ANGL)=233.568 | | E(DIHE)=2821.542 E(IMPR)=51.675 E(VDW )=1824.027 E(ELEC)=-27449.336 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=56.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21763.730 grad(E)=0.498 E(BOND)=691.257 E(ANGL)=233.556 | | E(DIHE)=2821.546 E(IMPR)=51.709 E(VDW )=1824.095 E(ELEC)=-27449.507 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=56.949 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21764.020 grad(E)=0.914 E(BOND)=692.038 E(ANGL)=233.528 | | E(DIHE)=2821.581 E(IMPR)=52.068 E(VDW )=1824.743 E(ELEC)=-27451.684 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=57.008 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21764.145 grad(E)=0.564 E(BOND)=691.723 E(ANGL)=233.513 | | E(DIHE)=2821.568 E(IMPR)=51.782 E(VDW )=1824.510 E(ELEC)=-27450.913 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=56.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-21764.680 grad(E)=0.354 E(BOND)=692.111 E(ANGL)=233.523 | | E(DIHE)=2821.556 E(IMPR)=51.661 E(VDW )=1824.912 E(ELEC)=-27452.179 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=57.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21764.727 grad(E)=0.438 E(BOND)=692.311 E(ANGL)=233.555 | | E(DIHE)=2821.553 E(IMPR)=51.697 E(VDW )=1825.075 E(ELEC)=-27452.681 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=57.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.234 grad(E)=0.331 E(BOND)=692.220 E(ANGL)=233.349 | | E(DIHE)=2821.485 E(IMPR)=51.653 E(VDW )=1825.384 E(ELEC)=-27453.119 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=57.074 | | 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.369 grad(E)=0.480 E(BOND)=692.245 E(ANGL)=233.242 | | E(DIHE)=2821.430 E(IMPR)=51.724 E(VDW )=1825.653 E(ELEC)=-27453.486 | | E(HARM)=0.000 E(CDIH)=6.721 E(NCS )=0.000 E(NOE )=57.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21765.582 grad(E)=0.868 E(BOND)=692.172 E(ANGL)=233.082 | | E(DIHE)=2821.332 E(IMPR)=52.000 E(VDW )=1826.222 E(ELEC)=-27454.210 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=57.122 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21765.754 grad(E)=0.483 E(BOND)=692.159 E(ANGL)=233.119 | | E(DIHE)=2821.370 E(IMPR)=51.708 E(VDW )=1825.990 E(ELEC)=-27453.921 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=57.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.247 grad(E)=0.345 E(BOND)=692.108 E(ANGL)=233.199 | | E(DIHE)=2821.365 E(IMPR)=51.567 E(VDW )=1826.352 E(ELEC)=-27454.612 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=57.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21766.292 grad(E)=0.440 E(BOND)=692.138 E(ANGL)=233.263 | | E(DIHE)=2821.364 E(IMPR)=51.576 E(VDW )=1826.503 E(ELEC)=-27454.892 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=57.106 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21766.691 grad(E)=0.558 E(BOND)=692.160 E(ANGL)=233.516 | | E(DIHE)=2821.283 E(IMPR)=51.670 E(VDW )=1826.983 E(ELEC)=-27456.035 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=57.114 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21766.696 grad(E)=0.500 E(BOND)=692.149 E(ANGL)=233.485 | | E(DIHE)=2821.291 E(IMPR)=51.630 E(VDW )=1826.934 E(ELEC)=-27455.920 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=57.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.185 grad(E)=0.378 E(BOND)=692.105 E(ANGL)=233.655 | | E(DIHE)=2821.203 E(IMPR)=51.573 E(VDW )=1827.365 E(ELEC)=-27456.838 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=57.134 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21767.207 grad(E)=0.458 E(BOND)=692.123 E(ANGL)=233.719 | | E(DIHE)=2821.180 E(IMPR)=51.611 E(VDW )=1827.480 E(ELEC)=-27457.079 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=57.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.596 grad(E)=0.542 E(BOND)=691.838 E(ANGL)=233.640 | | E(DIHE)=2821.106 E(IMPR)=51.579 E(VDW )=1827.918 E(ELEC)=-27457.472 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=57.160 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21767.599 grad(E)=0.500 E(BOND)=691.854 E(ANGL)=233.642 | | E(DIHE)=2821.112 E(IMPR)=51.560 E(VDW )=1827.884 E(ELEC)=-27457.442 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=57.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21768.025 grad(E)=0.390 E(BOND)=691.479 E(ANGL)=233.439 | | E(DIHE)=2821.038 E(IMPR)=51.496 E(VDW )=1828.250 E(ELEC)=-27457.549 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=57.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21768.029 grad(E)=0.425 E(BOND)=691.452 E(ANGL)=233.424 | | E(DIHE)=2821.031 E(IMPR)=51.511 E(VDW )=1828.287 E(ELEC)=-27457.559 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=57.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21768.452 grad(E)=0.309 E(BOND)=691.272 E(ANGL)=233.371 | | E(DIHE)=2820.990 E(IMPR)=51.397 E(VDW )=1828.574 E(ELEC)=-27457.892 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=57.172 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21768.514 grad(E)=0.417 E(BOND)=691.217 E(ANGL)=233.370 | | E(DIHE)=2820.969 E(IMPR)=51.424 E(VDW )=1828.738 E(ELEC)=-27458.076 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=57.172 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21768.971 grad(E)=0.494 E(BOND)=691.626 E(ANGL)=233.598 | | E(DIHE)=2820.907 E(IMPR)=51.352 E(VDW )=1829.127 E(ELEC)=-27459.425 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=57.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21768.971 grad(E)=0.489 E(BOND)=691.621 E(ANGL)=233.595 | | E(DIHE)=2820.908 E(IMPR)=51.351 E(VDW )=1829.123 E(ELEC)=-27459.412 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=57.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.301 grad(E)=0.554 E(BOND)=692.188 E(ANGL)=233.804 | | E(DIHE)=2820.852 E(IMPR)=51.317 E(VDW )=1829.463 E(ELEC)=-27460.771 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=57.165 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21769.329 grad(E)=0.419 E(BOND)=692.047 E(ANGL)=233.747 | | E(DIHE)=2820.864 E(IMPR)=51.257 E(VDW )=1829.387 E(ELEC)=-27460.475 | | E(HARM)=0.000 E(CDIH)=6.678 E(NCS )=0.000 E(NOE )=57.166 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.714 grad(E)=0.296 E(BOND)=692.132 E(ANGL)=233.643 | | E(DIHE)=2820.869 E(IMPR)=51.222 E(VDW )=1829.564 E(ELEC)=-27460.966 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=57.148 | | 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= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.845 grad(E)=0.410 E(BOND)=692.308 E(ANGL)=233.597 | | E(DIHE)=2820.877 E(IMPR)=51.279 E(VDW )=1829.749 E(ELEC)=-27461.459 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=57.132 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21770.017 grad(E)=0.845 E(BOND)=692.300 E(ANGL)=233.315 | | E(DIHE)=2820.804 E(IMPR)=51.699 E(VDW )=1830.118 E(ELEC)=-27461.981 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=57.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21770.144 grad(E)=0.489 E(BOND)=692.271 E(ANGL)=233.406 | | E(DIHE)=2820.832 E(IMPR)=51.396 E(VDW )=1829.970 E(ELEC)=-27461.777 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=57.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-21770.538 grad(E)=0.305 E(BOND)=692.314 E(ANGL)=233.271 | | E(DIHE)=2820.758 E(IMPR)=51.393 E(VDW )=1830.169 E(ELEC)=-27462.160 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=57.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21770.583 grad(E)=0.385 E(BOND)=692.378 E(ANGL)=233.233 | | E(DIHE)=2820.724 E(IMPR)=51.458 E(VDW )=1830.266 E(ELEC)=-27462.340 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=57.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.971 grad(E)=0.283 E(BOND)=692.707 E(ANGL)=233.311 | | E(DIHE)=2820.701 E(IMPR)=51.436 E(VDW )=1830.344 E(ELEC)=-27463.158 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=57.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-21771.069 grad(E)=0.400 E(BOND)=693.047 E(ANGL)=233.416 | | E(DIHE)=2820.686 E(IMPR)=51.509 E(VDW )=1830.413 E(ELEC)=-27463.819 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=56.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-21771.402 grad(E)=0.590 E(BOND)=693.178 E(ANGL)=233.565 | | E(DIHE)=2820.505 E(IMPR)=51.766 E(VDW )=1830.590 E(ELEC)=-27464.678 | | E(HARM)=0.000 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=56.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21771.438 grad(E)=0.441 E(BOND)=693.118 E(ANGL)=233.512 | | E(DIHE)=2820.547 E(IMPR)=51.641 E(VDW )=1830.545 E(ELEC)=-27464.474 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=56.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21771.696 grad(E)=0.522 E(BOND)=692.744 E(ANGL)=233.563 | | E(DIHE)=2820.439 E(IMPR)=51.727 E(VDW )=1830.708 E(ELEC)=-27464.549 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=56.970 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21771.722 grad(E)=0.390 E(BOND)=692.815 E(ANGL)=233.541 | | E(DIHE)=2820.463 E(IMPR)=51.650 E(VDW )=1830.669 E(ELEC)=-27464.532 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=56.971 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.044 grad(E)=0.284 E(BOND)=692.355 E(ANGL)=233.525 | | E(DIHE)=2820.459 E(IMPR)=51.500 E(VDW )=1830.793 E(ELEC)=-27464.354 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=56.979 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21772.131 grad(E)=0.403 E(BOND)=692.022 E(ANGL)=233.548 | | E(DIHE)=2820.457 E(IMPR)=51.455 E(VDW )=1830.901 E(ELEC)=-27464.200 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=56.987 | | 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 | ------------------------------------------------------------------------------- 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 NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.882 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.362 E(NOE)= 6.556 NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.772 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.259 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.233 E(NOE)= 2.709 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.882 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.362 E(NOE)= 6.556 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.551 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.201 E(NOE)= 2.018 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.908 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.960 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.160 E(NOE)= 1.277 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.843 ========== 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)= 0.693 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.772 ========== 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)= 1.231 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.407 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.167 E(NOE)= 1.388 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.640 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.190 E(NOE)= 1.808 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.259 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.599 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.149 E(NOE)= 1.117 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.636 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.233 E(NOE)= 2.709 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.657 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.874 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.310 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.140 E(NOE)= 0.986 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.221 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.900 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.190 E(NOE)= 1.799 ========== spectrum 1 restraint 338 ========== set-i-atoms 97 PHE HB2 set-j-atoms 104 LEU HB2 R= 5.011 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.101 E(NOE)= 0.512 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.474 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.495 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.195 E(NOE)= 1.911 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.575 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.637 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.157 E(NOE)= 1.235 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.365 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.155 E(NOE)= 1.195 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.409 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.169 E(NOE)= 1.428 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.275 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.195 E(NOE)= 1.903 ========== spectrum 1 restraint 811 ========== set-i-atoms 104 LEU HN set-j-atoms 104 LEU HG R= 3.882 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.362 E(NOE)= 6.556 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.551 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.201 E(NOE)= 2.018 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.744 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.174 E(NOE)= 1.513 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 30 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 30 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 30.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.278638E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.660 Energy= 0.009 C= 1.000 Equil= 132.000 Delta= 5.340 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.771 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.770972 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.273 1.329 -0.056 0.796 250.000 ( 39 C | 40 N ) 1.275 1.329 -0.054 0.729 250.000 ( 97 N | 97 CA ) 1.398 1.458 -0.060 0.892 250.000 ( 97 CA | 97 C ) 1.474 1.525 -0.051 0.647 250.000 ( 98 N | 98 CA ) 1.403 1.458 -0.055 0.752 250.000 ( 97 C | 98 N ) 1.269 1.329 -0.060 0.900 250.000 ( 98 C | 99 N ) 1.270 1.329 -0.059 0.865 250.000 ( 104 N | 104 CA ) 1.367 1.458 -0.091 2.083 250.000 ( 105 CA | 105 C ) 1.469 1.525 -0.056 0.774 250.000 ( 105 C | 106 N ) 1.277 1.329 -0.052 0.677 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188865E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 103.144 111.140 -7.995 4.868 250.000 ( 18 N | 18 CA | 18 C ) 105.977 111.140 -5.162 2.030 250.000 ( 30 CA | 30 CB | 30 HB2 ) 103.656 109.283 -5.627 0.482 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.279 109.283 -6.004 0.549 50.000 ( 30 C | 31 N | 31 HN ) 124.446 119.249 5.197 0.411 50.000 ( 38 HN | 38 N | 38 CA ) 113.973 119.237 -5.263 0.422 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.245 108.724 -6.478 0.639 50.000 ( 38 HG2 | 38 CG | 38 CD ) 113.869 108.724 5.145 0.403 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.183 108.693 5.490 0.459 50.000 ( 40 N | 40 CA | 40 C ) 106.127 111.140 -5.013 1.913 250.000 ( 48 CB | 48 OG | 48 HG ) 104.024 109.497 -5.473 0.456 50.000 ( 94 CA | 94 CB | 94 HB ) 103.197 108.278 -5.080 0.393 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 114.763 109.469 5.293 0.427 50.000 ( 100 N | 100 CA | 100 HA ) 102.812 108.051 -5.239 0.418 50.000 ( 104 HN | 104 N | 104 CA ) 109.139 119.237 -10.098 1.553 50.000 ( 104 CB | 104 CG | 104 HG ) 95.163 109.249 -14.086 3.022 50.000 ( 104 HG | 104 CG | 104 CD1 ) 116.190 108.128 8.062 0.990 50.000 ( 103 C | 104 N | 104 HN ) 128.744 119.249 9.495 1.373 50.000 ( 106 CB | 106 CG | 106 HG1 ) 103.396 108.724 -5.327 0.432 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.468 109.283 -6.815 0.707 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 119.190 125.505 -6.316 0.608 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 117.412 125.190 -7.778 0.921 50.000 ( 123 CB | 123 CG | 123 HG ) 102.339 109.249 -6.909 0.727 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.072 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07220 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 173.665 180.000 6.335 1.223 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -167.534 180.000 -12.466 4.734 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.984 180.000 5.016 0.767 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.941 180.000 5.059 0.780 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -173.354 180.000 -6.646 1.346 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.357 180.000 -5.643 0.970 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.072 180.000 -5.928 1.070 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 7 RMS deviation= 1.095 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.09477 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 7.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 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_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 5860 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5860 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 205221 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4413.440 grad(E)=2.491 E(BOND)=64.229 E(ANGL)=183.405 | | E(DIHE)=564.091 E(IMPR)=51.455 E(VDW )=-578.207 E(ELEC)=-4762.100 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=56.987 | | 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 | ------------------------------------------------------------------------------- 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 5860 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_19.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= 5860 current= 0 HEAP: maximum use= 2736749 current use= 822672 X-PLOR: total CPU time= 3326.2199 s X-PLOR: entry time at 09:27:05 11-Sep-04 X-PLOR: exit time at 10:22:32 11-Sep-04