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 09:25:49 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.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_4.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 294.611 COOR>REMARK E-NOE_restraints: 58.3786 COOR>REMARK E-CDIH_restraints: 2.91433 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.820193E-02 COOR>REMARK RMS-CDIH_restraints: 0.5085 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 3 26 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:22:32 created by user: COOR>ATOM 1 HA MET 1 3.127 0.037 -1.013 1.00 0.00 COOR>ATOM 2 CB MET 1 1.774 -1.285 -2.021 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 21:04:30 $ X-PLOR>!$RCSfile: waterrefine4.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.828000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -53.720000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 54.381000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.713000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.644000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.777000 X-PLOR>evaluate ($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= 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= 1993(MAXA= 36000) NBOND= 2007(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 139(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= 2641(MAXA= 36000) NBOND= 2439(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 355(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= 2110(MAXA= 36000) NBOND= 2085(MAXB= 36000) NTHETA= 3658(MAXT= 36000) NGRP= 178(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= 2758(MAXA= 36000) NBOND= 2517(MAXB= 36000) NTHETA= 3874(MAXT= 36000) NGRP= 394(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= 2149(MAXA= 36000) NBOND= 2111(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 191(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= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(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= 2149(MAXA= 36000) NBOND= 2111(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 191(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= 2797(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 407(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= 2236(MAXA= 36000) NBOND= 2169(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 220(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= 2884(MAXA= 36000) NBOND= 2601(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 436(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= 2419(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 281(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= 3067(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 497(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= 2494(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 306(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= 3142(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 522(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= 2494(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 306(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= 3142(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 522(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= 2539(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3801(MAXT= 36000) NGRP= 321(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= 3187(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 537(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= 2632(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 352(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= 3280(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 568(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(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= 2758(MAXA= 36000) NBOND= 2517(MAXB= 36000) NTHETA= 3874(MAXT= 36000) NGRP= 394(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= 3406(MAXA= 36000) NBOND= 2949(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 610(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= 2962(MAXA= 36000) NBOND= 2653(MAXB= 36000) NTHETA= 3942(MAXT= 36000) NGRP= 462(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= 3610(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 4158(MAXT= 36000) NGRP= 678(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= 3133(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 519(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= 3781(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 735(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= 3133(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 519(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= 3781(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 735(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= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(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= 3979(MAXA= 36000) NBOND= 3331(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 801(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= 3349(MAXA= 36000) NBOND= 2911(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 591(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= 3997(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 807(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= 3556(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 660(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= 4204(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 876(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= 3571(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 665(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= 4219(MAXA= 36000) NBOND= 3491(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 881(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= 3694(MAXA= 36000) NBOND= 3141(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 706(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= 4342(MAXA= 36000) NBOND= 3573(MAXB= 36000) NTHETA= 4402(MAXT= 36000) NGRP= 922(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= 3907(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 777(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= 4555(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4473(MAXT= 36000) NGRP= 993(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= 4078(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 834(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= 4726(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1050(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= 4078(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 834(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= 4726(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1050(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= 4078(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 834(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= 4726(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1050(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= 4084(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 836(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 836(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 836(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 836(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 836(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 836(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 836(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 836(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4225(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 4363(MAXT= 36000) NGRP= 883(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= 4873(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 4579(MAXT= 36000) NGRP= 1099(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= 4270(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 898(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= 4918(MAXA= 36000) NBOND= 3957(MAXB= 36000) NTHETA= 4594(MAXT= 36000) NGRP= 1114(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= 4270(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 898(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= 4918(MAXA= 36000) NBOND= 3957(MAXB= 36000) NTHETA= 4594(MAXT= 36000) NGRP= 1114(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= 4324(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 916(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= 4972(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1132(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= 4768(MAXA= 36000) NBOND= 3857(MAXB= 36000) NTHETA= 4544(MAXT= 36000) NGRP= 1064(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= 5416(MAXA= 36000) NBOND= 4289(MAXB= 36000) NTHETA= 4760(MAXT= 36000) NGRP= 1280(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= 4768(MAXA= 36000) NBOND= 3857(MAXB= 36000) NTHETA= 4544(MAXT= 36000) NGRP= 1064(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= 5416(MAXA= 36000) NBOND= 4289(MAXB= 36000) NTHETA= 4760(MAXT= 36000) NGRP= 1280(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= 4789(MAXA= 36000) NBOND= 3871(MAXB= 36000) NTHETA= 4551(MAXT= 36000) NGRP= 1071(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= 5437(MAXA= 36000) NBOND= 4303(MAXB= 36000) NTHETA= 4767(MAXT= 36000) NGRP= 1287(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= 4924(MAXA= 36000) NBOND= 3961(MAXB= 36000) NTHETA= 4596(MAXT= 36000) NGRP= 1116(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= 5572(MAXA= 36000) NBOND= 4393(MAXB= 36000) NTHETA= 4812(MAXT= 36000) NGRP= 1332(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= 4969(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4611(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4423(MAXB= 36000) NTHETA= 4827(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4611(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4423(MAXB= 36000) NTHETA= 4827(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4611(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4423(MAXB= 36000) NTHETA= 4827(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4611(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4423(MAXB= 36000) NTHETA= 4827(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4611(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4423(MAXB= 36000) NTHETA= 4827(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4611(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4423(MAXB= 36000) NTHETA= 4827(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 4611(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4423(MAXB= 36000) NTHETA= 4827(MAXT= 36000) NGRP= 1347(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= 5158(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 4674(MAXT= 36000) NGRP= 1194(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= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(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= 5242(MAXA= 36000) NBOND= 4173(MAXB= 36000) NTHETA= 4702(MAXT= 36000) NGRP= 1222(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= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(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= 5242(MAXA= 36000) NBOND= 4173(MAXB= 36000) NTHETA= 4702(MAXT= 36000) NGRP= 1222(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= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(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= 5242(MAXA= 36000) NBOND= 4173(MAXB= 36000) NTHETA= 4702(MAXT= 36000) NGRP= 1222(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= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(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= 5530(MAXA= 36000) NBOND= 4365(MAXB= 36000) NTHETA= 4798(MAXT= 36000) NGRP= 1318(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= 6178(MAXA= 36000) NBOND= 4797(MAXB= 36000) NTHETA= 5014(MAXT= 36000) NGRP= 1534(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= 5644(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 4836(MAXT= 36000) NGRP= 1356(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= 6292(MAXA= 36000) NBOND= 4873(MAXB= 36000) NTHETA= 5052(MAXT= 36000) NGRP= 1572(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= 5644(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 4836(MAXT= 36000) NGRP= 1356(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= 6292(MAXA= 36000) NBOND= 4873(MAXB= 36000) NTHETA= 5052(MAXT= 36000) NGRP= 1572(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= 5644(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 4836(MAXT= 36000) NGRP= 1356(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= 6292(MAXA= 36000) NBOND= 4873(MAXB= 36000) NTHETA= 5052(MAXT= 36000) NGRP= 1572(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= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(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= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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= 5884(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1436(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 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5884 SELRPN: 1960 atoms have been selected out of 5884 SELRPN: 1960 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 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 5884 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11772 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14972 exclusions, 5050 interactions(1-4) and 9922 GB exclusions NBONDS: found 562709 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11717.249 grad(E)=13.901 E(BOND)=142.831 E(ANGL)=93.111 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1048.840 E(ELEC)=-13993.460 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11807.107 grad(E)=12.776 E(BOND)=146.910 E(ANGL)=98.975 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1040.182 E(ELEC)=-14084.603 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11964.817 grad(E)=12.129 E(BOND)=244.896 E(ANGL)=237.569 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1007.498 E(ELEC)=-14446.208 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12144.816 grad(E)=11.110 E(BOND)=381.571 E(ANGL)=153.682 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=983.404 E(ELEC)=-14654.902 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12220.972 grad(E)=11.399 E(BOND)=631.115 E(ANGL)=103.069 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=957.404 E(ELEC)=-14903.988 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12466.603 grad(E)=11.047 E(BOND)=674.932 E(ANGL)=105.792 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=959.419 E(ELEC)=-15198.175 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12627.034 grad(E)=12.616 E(BOND)=1002.893 E(ANGL)=129.872 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=979.393 E(ELEC)=-15730.621 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-13022.236 grad(E)=14.836 E(BOND)=849.237 E(ANGL)=190.794 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1033.428 E(ELEC)=-16087.124 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13022.394 grad(E)=14.690 E(BOND)=849.358 E(ANGL)=185.367 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1031.703 E(ELEC)=-16080.251 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13448.600 grad(E)=12.996 E(BOND)=820.879 E(ANGL)=177.296 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1088.261 E(ELEC)=-16526.464 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13449.947 grad(E)=12.740 E(BOND)=814.813 E(ANGL)=163.860 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1083.586 E(ELEC)=-16503.634 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13614.849 grad(E)=11.600 E(BOND)=554.852 E(ANGL)=140.451 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1073.489 E(ELEC)=-16375.071 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13619.968 grad(E)=11.131 E(BOND)=582.271 E(ANGL)=125.936 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1074.626 E(ELEC)=-16394.229 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13696.717 grad(E)=10.660 E(BOND)=485.283 E(ANGL)=106.408 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1071.811 E(ELEC)=-16351.648 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13711.530 grad(E)=10.966 E(BOND)=438.476 E(ANGL)=111.218 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1070.369 E(ELEC)=-16323.022 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13775.862 grad(E)=11.138 E(BOND)=367.915 E(ANGL)=187.057 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1057.954 E(ELEC)=-16380.217 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13776.955 grad(E)=10.949 E(BOND)=374.432 E(ANGL)=171.645 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1059.206 E(ELEC)=-16373.667 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13879.139 grad(E)=10.790 E(BOND)=320.207 E(ANGL)=164.877 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1052.893 E(ELEC)=-16408.546 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13972.591 grad(E)=11.655 E(BOND)=309.259 E(ANGL)=161.012 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1050.441 E(ELEC)=-16484.731 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14217.839 grad(E)=11.685 E(BOND)=435.399 E(ANGL)=132.399 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1023.273 E(ELEC)=-16800.339 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-14234.361 grad(E)=12.383 E(BOND)=509.916 E(ANGL)=151.239 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1020.739 E(ELEC)=-16907.684 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14209.878 grad(E)=13.925 E(BOND)=1011.023 E(ANGL)=221.790 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=995.098 E(ELEC)=-17429.219 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14361.139 grad(E)=10.731 E(BOND)=692.143 E(ANGL)=112.064 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1003.247 E(ELEC)=-17160.021 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14402.537 grad(E)=10.558 E(BOND)=622.228 E(ANGL)=109.354 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1001.030 E(ELEC)=-17126.577 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14436.393 grad(E)=10.931 E(BOND)=519.579 E(ANGL)=114.892 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=997.210 E(ELEC)=-17059.502 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | 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 563198 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14485.153 grad(E)=11.170 E(BOND)=421.425 E(ANGL)=173.459 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1004.102 E(ELEC)=-17075.567 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14492.237 grad(E)=10.723 E(BOND)=442.170 E(ANGL)=143.385 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1002.039 E(ELEC)=-17071.259 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14554.677 grad(E)=10.612 E(BOND)=388.007 E(ANGL)=150.933 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1011.991 E(ELEC)=-17097.037 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0012 ----------------------- | Etotal =-14623.185 grad(E)=11.327 E(BOND)=320.080 E(ANGL)=187.445 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1043.699 E(ELEC)=-17165.837 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-14782.716 grad(E)=11.116 E(BOND)=428.460 E(ANGL)=130.048 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1090.619 E(ELEC)=-17423.272 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-14784.996 grad(E)=11.351 E(BOND)=453.842 E(ANGL)=131.082 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1099.115 E(ELEC)=-17460.464 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-14843.768 grad(E)=11.558 E(BOND)=680.606 E(ANGL)=152.515 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1142.084 E(ELEC)=-17810.402 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0003 ----------------------- | Etotal =-14873.452 grad(E)=10.676 E(BOND)=562.664 E(ANGL)=124.892 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1123.267 E(ELEC)=-17675.704 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14918.291 grad(E)=10.528 E(BOND)=548.083 E(ANGL)=118.243 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1128.636 E(ELEC)=-17704.682 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-14925.535 grad(E)=10.768 E(BOND)=550.284 E(ANGL)=122.516 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1132.193 E(ELEC)=-17721.958 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14991.310 grad(E)=10.766 E(BOND)=510.494 E(ANGL)=131.297 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1146.966 E(ELEC)=-17771.496 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14996.023 grad(E)=11.091 E(BOND)=502.084 E(ANGL)=146.478 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1152.766 E(ELEC)=-17788.780 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-15090.160 grad(E)=10.888 E(BOND)=515.077 E(ANGL)=150.341 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1198.426 E(ELEC)=-17945.433 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15096.732 grad(E)=11.134 E(BOND)=537.255 E(ANGL)=160.165 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1218.567 E(ELEC)=-18004.147 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | 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 563991 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-15108.562 grad(E)=12.231 E(BOND)=514.129 E(ANGL)=158.346 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1240.674 E(ELEC)=-18013.139 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | 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 | ------------------------------------------------------------------------------- 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 5884 X-PLOR> vector do (refx=x) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14972 exclusions, 5050 interactions(1-4) and 9922 GB exclusions NBONDS: found 563991 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 =-15108.562 grad(E)=12.231 E(BOND)=514.129 E(ANGL)=158.346 | | E(DIHE)=916.190 E(IMPR)=13.945 E(VDW )=1240.674 E(ELEC)=-18013.139 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15120.654 grad(E)=11.953 E(BOND)=507.690 E(ANGL)=155.539 | | E(DIHE)=916.138 E(IMPR)=13.955 E(VDW )=1239.242 E(ELEC)=-18014.346 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=58.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15216.992 grad(E)=9.516 E(BOND)=457.797 E(ANGL)=134.406 | | E(DIHE)=915.667 E(IMPR)=14.045 E(VDW )=1226.562 E(ELEC)=-18025.208 | | E(HARM)=0.049 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=57.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15379.189 grad(E)=4.664 E(BOND)=401.059 E(ANGL)=120.380 | | E(DIHE)=913.888 E(IMPR)=14.437 E(VDW )=1181.628 E(ELEC)=-18066.486 | | E(HARM)=0.950 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=53.258 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15447.866 grad(E)=3.761 E(BOND)=383.639 E(ANGL)=119.255 | | E(DIHE)=912.447 E(IMPR)=14.267 E(VDW )=1146.843 E(ELEC)=-18075.786 | | E(HARM)=1.326 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=48.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-15532.885 grad(E)=5.870 E(BOND)=411.967 E(ANGL)=132.479 | | E(DIHE)=908.387 E(IMPR)=14.839 E(VDW )=1058.367 E(ELEC)=-18102.242 | | E(HARM)=3.832 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=37.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-15699.796 grad(E)=4.813 E(BOND)=367.284 E(ANGL)=147.482 | | E(DIHE)=902.094 E(IMPR)=21.954 E(VDW )=945.171 E(ELEC)=-18125.305 | | E(HARM)=11.323 E(CDIH)=7.789 E(NCS )=0.000 E(NOE )=22.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15701.364 grad(E)=5.322 E(BOND)=371.078 E(ANGL)=153.656 | | E(DIHE)=901.445 E(IMPR)=22.895 E(VDW )=934.762 E(ELEC)=-18127.720 | | E(HARM)=12.449 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=21.139 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-15831.576 grad(E)=4.806 E(BOND)=361.612 E(ANGL)=196.573 | | E(DIHE)=894.700 E(IMPR)=31.758 E(VDW )=853.333 E(ELEC)=-18220.683 | | E(HARM)=25.821 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=12.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15831.924 grad(E)=4.563 E(BOND)=358.022 E(ANGL)=192.871 | | E(DIHE)=895.016 E(IMPR)=31.217 E(VDW )=856.832 E(ELEC)=-18216.148 | | E(HARM)=25.014 E(CDIH)=12.396 E(NCS )=0.000 E(NOE )=12.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15937.139 grad(E)=3.658 E(BOND)=349.882 E(ANGL)=217.373 | | E(DIHE)=890.223 E(IMPR)=38.956 E(VDW )=811.843 E(ELEC)=-18301.240 | | E(HARM)=37.917 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=9.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15938.636 grad(E)=4.079 E(BOND)=357.726 E(ANGL)=222.657 | | E(DIHE)=889.609 E(IMPR)=40.148 E(VDW )=806.439 E(ELEC)=-18312.648 | | E(HARM)=39.951 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=9.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-16009.214 grad(E)=4.743 E(BOND)=389.273 E(ANGL)=218.416 | | E(DIHE)=886.468 E(IMPR)=45.307 E(VDW )=775.410 E(ELEC)=-18391.256 | | E(HARM)=54.053 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=9.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-16011.028 grad(E)=4.079 E(BOND)=376.892 E(ANGL)=216.704 | | E(DIHE)=886.880 E(IMPR)=44.504 E(VDW )=779.335 E(ELEC)=-18380.509 | | E(HARM)=51.908 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=9.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-16097.686 grad(E)=3.162 E(BOND)=405.333 E(ANGL)=206.748 | | E(DIHE)=884.442 E(IMPR)=49.154 E(VDW )=758.820 E(ELEC)=-18478.288 | | E(HARM)=65.261 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=9.238 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16101.257 grad(E)=3.789 E(BOND)=423.924 E(ANGL)=208.740 | | E(DIHE)=883.869 E(IMPR)=50.513 E(VDW )=754.342 E(ELEC)=-18502.600 | | E(HARM)=69.056 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=9.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-16176.625 grad(E)=3.934 E(BOND)=431.023 E(ANGL)=202.147 | | E(DIHE)=881.241 E(IMPR)=53.884 E(VDW )=738.920 E(ELEC)=-18581.203 | | E(HARM)=86.175 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=9.638 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16176.737 grad(E)=3.785 E(BOND)=428.734 E(ANGL)=201.732 | | E(DIHE)=881.332 E(IMPR)=53.729 E(VDW )=739.413 E(ELEC)=-18578.280 | | E(HARM)=85.464 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16243.833 grad(E)=3.954 E(BOND)=404.383 E(ANGL)=199.110 | | E(DIHE)=879.645 E(IMPR)=57.194 E(VDW )=727.431 E(ELEC)=-18628.748 | | E(HARM)=104.465 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=10.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-16244.703 grad(E)=3.528 E(BOND)=401.594 E(ANGL)=197.584 | | E(DIHE)=879.800 E(IMPR)=56.759 E(VDW )=728.455 E(ELEC)=-18623.624 | | E(HARM)=102.339 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=10.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16302.795 grad(E)=3.138 E(BOND)=370.932 E(ANGL)=206.557 | | E(DIHE)=878.590 E(IMPR)=58.370 E(VDW )=720.822 E(ELEC)=-18670.880 | | E(HARM)=119.442 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=10.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16302.805 grad(E)=3.097 E(BOND)=370.770 E(ANGL)=206.288 | | E(DIHE)=878.606 E(IMPR)=58.341 E(VDW )=720.904 E(ELEC)=-18670.247 | | E(HARM)=119.193 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=10.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16351.621 grad(E)=3.002 E(BOND)=355.286 E(ANGL)=205.350 | | E(DIHE)=877.196 E(IMPR)=59.036 E(VDW )=716.267 E(ELEC)=-18712.725 | | E(HARM)=133.758 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=10.979 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16352.458 grad(E)=3.383 E(BOND)=357.448 E(ANGL)=206.491 | | E(DIHE)=876.990 E(IMPR)=59.202 E(VDW )=715.738 E(ELEC)=-18719.071 | | E(HARM)=136.106 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=11.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16407.486 grad(E)=3.139 E(BOND)=351.488 E(ANGL)=202.025 | | E(DIHE)=876.071 E(IMPR)=60.195 E(VDW )=714.228 E(ELEC)=-18783.604 | | E(HARM)=155.306 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=11.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16408.159 grad(E)=3.448 E(BOND)=354.816 E(ANGL)=202.852 | | E(DIHE)=875.963 E(IMPR)=60.380 E(VDW )=714.227 E(ELEC)=-18791.582 | | E(HARM)=157.877 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=11.474 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16463.422 grad(E)=3.367 E(BOND)=372.272 E(ANGL)=212.779 | | E(DIHE)=875.014 E(IMPR)=60.058 E(VDW )=715.834 E(ELEC)=-18898.250 | | E(HARM)=182.117 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=12.005 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16463.427 grad(E)=3.342 E(BOND)=371.779 E(ANGL)=212.591 | | E(DIHE)=875.021 E(IMPR)=60.055 E(VDW )=715.805 E(ELEC)=-18897.313 | | E(HARM)=181.888 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=11.997 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16508.069 grad(E)=3.343 E(BOND)=400.248 E(ANGL)=222.898 | | E(DIHE)=873.041 E(IMPR)=60.812 E(VDW )=717.542 E(ELEC)=-19004.645 | | E(HARM)=206.122 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=12.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16508.552 grad(E)=3.067 E(BOND)=394.302 E(ANGL)=221.007 | | E(DIHE)=873.219 E(IMPR)=60.696 E(VDW )=717.246 E(ELEC)=-18994.560 | | E(HARM)=203.710 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=12.274 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16545.009 grad(E)=2.741 E(BOND)=402.840 E(ANGL)=224.243 | | E(DIHE)=872.271 E(IMPR)=61.210 E(VDW )=723.020 E(ELEC)=-19065.455 | | E(HARM)=222.208 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=12.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16545.012 grad(E)=2.722 E(BOND)=402.536 E(ANGL)=224.157 | | E(DIHE)=872.279 E(IMPR)=61.203 E(VDW )=722.963 E(ELEC)=-19064.841 | | E(HARM)=222.040 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=12.415 | | 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 564455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16578.813 grad(E)=2.513 E(BOND)=401.476 E(ANGL)=225.115 | | E(DIHE)=871.361 E(IMPR)=61.635 E(VDW )=729.092 E(ELEC)=-19117.881 | | E(HARM)=235.982 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=12.469 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16580.361 grad(E)=2.996 E(BOND)=406.602 E(ANGL)=226.741 | | E(DIHE)=871.122 E(IMPR)=61.823 E(VDW )=730.879 E(ELEC)=-19132.014 | | E(HARM)=239.894 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=12.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16622.366 grad(E)=2.498 E(BOND)=395.837 E(ANGL)=227.595 | | E(DIHE)=869.375 E(IMPR)=62.590 E(VDW )=735.017 E(ELEC)=-19185.981 | | E(HARM)=258.299 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=12.591 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16623.912 grad(E)=2.946 E(BOND)=398.720 E(ANGL)=229.760 | | E(DIHE)=868.979 E(IMPR)=62.865 E(VDW )=736.199 E(ELEC)=-19198.576 | | E(HARM)=262.878 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=12.655 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16665.165 grad(E)=2.826 E(BOND)=379.259 E(ANGL)=236.488 | | E(DIHE)=866.950 E(IMPR)=63.261 E(VDW )=745.325 E(ELEC)=-19258.687 | | E(HARM)=286.580 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=13.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16665.292 grad(E)=2.677 E(BOND)=378.696 E(ANGL)=235.619 | | E(DIHE)=867.053 E(IMPR)=63.216 E(VDW )=744.785 E(ELEC)=-19255.504 | | E(HARM)=285.248 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=13.003 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-16700.682 grad(E)=2.668 E(BOND)=375.493 E(ANGL)=241.132 | | E(DIHE)=865.549 E(IMPR)=63.213 E(VDW )=756.083 E(ELEC)=-19321.568 | | E(HARM)=304.095 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=13.413 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16700.686 grad(E)=2.693 E(BOND)=375.706 E(ANGL)=241.254 | | E(DIHE)=865.534 E(IMPR)=63.216 E(VDW )=756.201 E(ELEC)=-19322.215 | | E(HARM)=304.291 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=13.420 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17004.976 grad(E)=2.714 E(BOND)=375.706 E(ANGL)=241.254 | | E(DIHE)=865.534 E(IMPR)=63.216 E(VDW )=756.201 E(ELEC)=-19322.215 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=13.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17013.621 grad(E)=2.039 E(BOND)=370.826 E(ANGL)=238.868 | | E(DIHE)=865.427 E(IMPR)=63.145 E(VDW )=755.963 E(ELEC)=-19323.084 | | E(HARM)=0.006 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=13.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17023.415 grad(E)=1.819 E(BOND)=369.202 E(ANGL)=234.103 | | E(DIHE)=865.142 E(IMPR)=62.971 E(VDW )=755.357 E(ELEC)=-19325.422 | | E(HARM)=0.076 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=13.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17036.776 grad(E)=1.373 E(BOND)=371.780 E(ANGL)=228.704 | | E(DIHE)=864.990 E(IMPR)=62.999 E(VDW )=756.422 E(ELEC)=-19336.758 | | E(HARM)=0.160 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=13.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-17044.846 grad(E)=2.060 E(BOND)=385.639 E(ANGL)=222.733 | | E(DIHE)=864.756 E(IMPR)=63.138 E(VDW )=758.232 E(ELEC)=-19354.786 | | E(HARM)=0.447 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=13.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17067.601 grad(E)=1.968 E(BOND)=399.899 E(ANGL)=218.790 | | E(DIHE)=864.489 E(IMPR)=63.055 E(VDW )=762.658 E(ELEC)=-19393.465 | | E(HARM)=1.381 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=13.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17067.691 grad(E)=2.094 E(BOND)=401.743 E(ANGL)=218.968 | | E(DIHE)=864.473 E(IMPR)=63.068 E(VDW )=762.973 E(ELEC)=-19396.051 | | E(HARM)=1.469 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=13.528 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17090.015 grad(E)=2.074 E(BOND)=405.621 E(ANGL)=220.099 | | E(DIHE)=863.423 E(IMPR)=63.648 E(VDW )=765.288 E(ELEC)=-19426.786 | | E(HARM)=3.342 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=13.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-17090.032 grad(E)=2.019 E(BOND)=405.129 E(ANGL)=219.910 | | E(DIHE)=863.450 E(IMPR)=63.625 E(VDW )=765.218 E(ELEC)=-19425.979 | | E(HARM)=3.279 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=13.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17112.661 grad(E)=2.072 E(BOND)=399.163 E(ANGL)=223.971 | | E(DIHE)=862.343 E(IMPR)=64.557 E(VDW )=769.628 E(ELEC)=-19454.073 | | E(HARM)=5.751 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=14.086 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17112.857 grad(E)=2.272 E(BOND)=400.117 E(ANGL)=224.741 | | E(DIHE)=862.232 E(IMPR)=64.679 E(VDW )=770.120 E(ELEC)=-19456.948 | | E(HARM)=6.058 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=14.132 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17141.488 grad(E)=2.009 E(BOND)=385.047 E(ANGL)=229.732 | | E(DIHE)=861.379 E(IMPR)=65.962 E(VDW )=777.898 E(ELEC)=-19488.137 | | E(HARM)=9.871 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=14.607 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17143.484 grad(E)=2.568 E(BOND)=385.447 E(ANGL)=232.812 | | E(DIHE)=861.094 E(IMPR)=66.494 E(VDW )=780.782 E(ELEC)=-19498.885 | | E(HARM)=11.475 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=14.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17180.127 grad(E)=2.251 E(BOND)=368.913 E(ANGL)=235.118 | | E(DIHE)=859.224 E(IMPR)=68.650 E(VDW )=792.889 E(ELEC)=-19541.870 | | E(HARM)=18.999 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=15.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17181.599 grad(E)=2.729 E(BOND)=369.994 E(ANGL)=237.197 | | E(DIHE)=858.770 E(IMPR)=69.249 E(VDW )=796.169 E(ELEC)=-19552.515 | | E(HARM)=21.231 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=15.510 | | 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 565171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17222.563 grad(E)=2.629 E(BOND)=372.533 E(ANGL)=245.155 | | E(DIHE)=856.161 E(IMPR)=70.938 E(VDW )=815.620 E(ELEC)=-19636.249 | | E(HARM)=34.400 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=16.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-17222.782 grad(E)=2.828 E(BOND)=374.799 E(ANGL)=246.368 | | E(DIHE)=855.956 E(IMPR)=71.090 E(VDW )=817.294 E(ELEC)=-19642.935 | | E(HARM)=35.618 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=16.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17264.152 grad(E)=2.810 E(BOND)=395.236 E(ANGL)=252.420 | | E(DIHE)=854.344 E(IMPR)=72.638 E(VDW )=837.279 E(ELEC)=-19749.616 | | E(HARM)=53.684 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=16.566 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-17264.153 grad(E)=2.827 E(BOND)=395.544 E(ANGL)=252.498 | | E(DIHE)=854.334 E(IMPR)=72.650 E(VDW )=837.408 E(ELEC)=-19750.276 | | E(HARM)=53.809 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=16.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17305.220 grad(E)=2.664 E(BOND)=423.082 E(ANGL)=253.248 | | E(DIHE)=851.932 E(IMPR)=72.993 E(VDW )=852.072 E(ELEC)=-19852.873 | | E(HARM)=75.627 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=16.224 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17305.222 grad(E)=2.647 E(BOND)=422.729 E(ANGL)=253.197 | | E(DIHE)=851.947 E(IMPR)=72.989 E(VDW )=851.972 E(ELEC)=-19852.232 | | E(HARM)=75.477 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=16.225 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17340.447 grad(E)=2.600 E(BOND)=436.857 E(ANGL)=258.141 | | E(DIHE)=849.581 E(IMPR)=72.948 E(VDW )=866.115 E(ELEC)=-19937.914 | | E(HARM)=97.264 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=15.341 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17340.464 grad(E)=2.543 E(BOND)=436.007 E(ANGL)=257.879 | | E(DIHE)=849.631 E(IMPR)=72.942 E(VDW )=865.777 E(ELEC)=-19936.025 | | E(HARM)=96.748 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=15.355 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17372.580 grad(E)=2.396 E(BOND)=429.263 E(ANGL)=259.776 | | E(DIHE)=848.113 E(IMPR)=72.486 E(VDW )=878.782 E(ELEC)=-19995.495 | | E(HARM)=118.190 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=14.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17372.582 grad(E)=2.375 E(BOND)=429.118 E(ANGL)=259.711 | | E(DIHE)=848.126 E(IMPR)=72.487 E(VDW )=878.662 E(ELEC)=-19994.978 | | E(HARM)=117.991 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=14.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17402.465 grad(E)=2.225 E(BOND)=404.363 E(ANGL)=261.364 | | E(DIHE)=846.336 E(IMPR)=71.913 E(VDW )=888.670 E(ELEC)=-20028.785 | | E(HARM)=137.654 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=14.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17402.581 grad(E)=2.366 E(BOND)=404.018 E(ANGL)=261.869 | | E(DIHE)=846.219 E(IMPR)=71.894 E(VDW )=889.375 E(ELEC)=-20031.046 | | E(HARM)=139.038 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=14.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17428.189 grad(E)=2.591 E(BOND)=388.462 E(ANGL)=265.419 | | E(DIHE)=844.351 E(IMPR)=71.292 E(VDW )=900.565 E(ELEC)=-20074.933 | | E(HARM)=160.446 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=13.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17428.706 grad(E)=2.256 E(BOND)=387.805 E(ANGL)=264.266 | | E(DIHE)=844.577 E(IMPR)=71.334 E(VDW )=899.121 E(ELEC)=-20069.501 | | E(HARM)=157.680 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=13.884 | | 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= 0.0005 ----------------------- | Etotal =-17455.796 grad(E)=1.904 E(BOND)=383.962 E(ANGL)=262.124 | | E(DIHE)=843.366 E(IMPR)=70.564 E(VDW )=906.448 E(ELEC)=-20113.356 | | E(HARM)=174.561 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=14.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-17456.352 grad(E)=2.188 E(BOND)=386.141 E(ANGL)=262.487 | | E(DIHE)=843.170 E(IMPR)=70.474 E(VDW )=907.748 E(ELEC)=-20120.626 | | E(HARM)=177.493 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=14.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17482.597 grad(E)=2.309 E(BOND)=396.200 E(ANGL)=255.364 | | E(DIHE)=841.469 E(IMPR)=69.748 E(VDW )=917.166 E(ELEC)=-20177.650 | | E(HARM)=196.815 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=15.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17482.599 grad(E)=2.326 E(BOND)=396.414 E(ANGL)=255.346 | | E(DIHE)=841.456 E(IMPR)=69.744 E(VDW )=917.241 E(ELEC)=-20178.075 | | E(HARM)=196.966 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=15.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17509.902 grad(E)=2.111 E(BOND)=416.017 E(ANGL)=250.607 | | E(DIHE)=839.809 E(IMPR)=69.123 E(VDW )=929.672 E(ELEC)=-20251.266 | | E(HARM)=216.901 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=17.214 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17509.949 grad(E)=2.197 E(BOND)=417.616 E(ANGL)=250.645 | | E(DIHE)=839.740 E(IMPR)=69.108 E(VDW )=930.241 E(ELEC)=-20254.432 | | E(HARM)=217.804 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=17.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17531.119 grad(E)=2.119 E(BOND)=431.471 E(ANGL)=244.920 | | E(DIHE)=838.466 E(IMPR)=69.125 E(VDW )=941.388 E(ELEC)=-20313.108 | | E(HARM)=236.304 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=18.953 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17531.493 grad(E)=1.858 E(BOND)=427.767 E(ANGL)=245.125 | | E(DIHE)=838.611 E(IMPR)=69.101 E(VDW )=940.029 E(ELEC)=-20306.274 | | E(HARM)=234.067 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=18.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17549.327 grad(E)=1.824 E(BOND)=425.361 E(ANGL)=241.778 | | E(DIHE)=837.286 E(IMPR)=69.377 E(VDW )=943.240 E(ELEC)=-20331.873 | | E(HARM)=245.065 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=19.146 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17549.788 grad(E)=2.138 E(BOND)=427.041 E(ANGL)=241.650 | | E(DIHE)=837.039 E(IMPR)=69.452 E(VDW )=943.916 E(ELEC)=-20336.724 | | E(HARM)=247.221 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=19.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17573.651 grad(E)=1.520 E(BOND)=418.943 E(ANGL)=246.901 | | E(DIHE)=835.084 E(IMPR)=70.342 E(VDW )=944.168 E(ELEC)=-20370.218 | | E(HARM)=260.003 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=19.135 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.84079 28.84295 -3.27944 velocity [A/ps] : 0.00668 -0.00781 0.00241 ang. mom. [amu A/ps] : 169708.78763 27247.95428 40292.61834 kin. ener. [Kcal/mol] : 0.03920 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.84079 28.84295 -3.27944 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16087.430 E(kin)=1746.223 temperature=99.563 | | Etotal =-17833.653 grad(E)=1.627 E(BOND)=418.943 E(ANGL)=246.901 | | E(DIHE)=835.084 E(IMPR)=70.342 E(VDW )=944.168 E(ELEC)=-20370.218 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=19.135 | | 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 566297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14478.074 E(kin)=1538.467 temperature=87.717 | | Etotal =-16016.541 grad(E)=16.346 E(BOND)=975.948 E(ANGL)=631.252 | | E(DIHE)=827.107 E(IMPR)=93.256 E(VDW )=908.264 E(ELEC)=-20058.107 | | E(HARM)=578.962 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=22.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15084.873 E(kin)=1494.119 temperature=85.189 | | Etotal =-16578.992 grad(E)=13.432 E(BOND)=756.253 E(ANGL)=517.171 | | E(DIHE)=829.430 E(IMPR)=82.947 E(VDW )=964.831 E(ELEC)=-20190.397 | | E(HARM)=435.382 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=21.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=508.376 E(kin)=177.266 temperature=10.107 | | Etotal =416.504 grad(E)=2.358 E(BOND)=96.640 E(ANGL)=86.024 | | E(DIHE)=3.800 E(IMPR)=5.550 E(VDW )=30.453 E(ELEC)=113.974 | | E(HARM)=194.640 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=2.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14734.096 E(kin)=1772.758 temperature=101.076 | | Etotal =-16506.854 grad(E)=15.437 E(BOND)=746.693 E(ANGL)=607.771 | | E(DIHE)=823.246 E(IMPR)=87.244 E(VDW )=1023.112 E(ELEC)=-20357.102 | | E(HARM)=531.769 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=27.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14566.481 E(kin)=1804.626 temperature=102.893 | | Etotal =-16371.107 grad(E)=14.621 E(BOND)=796.350 E(ANGL)=579.320 | | E(DIHE)=819.738 E(IMPR)=93.291 E(VDW )=955.501 E(ELEC)=-20229.745 | | E(HARM)=588.911 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=21.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.191 E(kin)=123.813 temperature=7.059 | | Etotal =152.995 grad(E)=1.556 E(BOND)=86.366 E(ANGL)=64.532 | | E(DIHE)=2.569 E(IMPR)=2.972 E(VDW )=34.557 E(ELEC)=107.552 | | E(HARM)=32.728 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=2.016 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14825.677 E(kin)=1649.373 temperature=94.041 | | Etotal =-16475.050 grad(E)=14.026 E(BOND)=776.302 E(ANGL)=548.246 | | E(DIHE)=824.584 E(IMPR)=88.119 E(VDW )=960.166 E(ELEC)=-20210.071 | | E(HARM)=512.147 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=21.441 | | 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 100 steps ----------------------- | E(kin)+E(total)=447.252 E(kin)=217.900 temperature=12.424 | | Etotal =330.523 grad(E)=2.085 E(BOND)=93.815 E(ANGL)=82.145 | | E(DIHE)=5.831 E(IMPR)=6.824 E(VDW )=32.902 E(ELEC)=112.543 | | E(HARM)=159.282 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=2.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14752.407 E(kin)=1821.808 temperature=103.872 | | Etotal =-16574.215 grad(E)=13.404 E(BOND)=750.428 E(ANGL)=521.545 | | E(DIHE)=838.292 E(IMPR)=89.375 E(VDW )=911.405 E(ELEC)=-20240.243 | | E(HARM)=526.204 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=23.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14760.115 E(kin)=1758.546 temperature=100.265 | | Etotal =-16518.661 grad(E)=14.148 E(BOND)=777.502 E(ANGL)=555.890 | | E(DIHE)=830.495 E(IMPR)=87.787 E(VDW )=981.731 E(ELEC)=-20285.175 | | E(HARM)=507.754 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=21.553 | | 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)=18.663 E(kin)=103.129 temperature=5.880 | | Etotal =99.246 grad(E)=1.321 E(BOND)=72.236 E(ANGL)=42.839 | | E(DIHE)=5.001 E(IMPR)=0.776 E(VDW )=35.883 E(ELEC)=30.660 | | E(HARM)=16.125 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14803.823 E(kin)=1685.764 temperature=96.115 | | Etotal =-16489.587 grad(E)=14.067 E(BOND)=776.702 E(ANGL)=550.794 | | E(DIHE)=826.555 E(IMPR)=88.008 E(VDW )=967.354 E(ELEC)=-20235.106 | | E(HARM)=510.682 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=21.479 | | 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 150 steps ----------------------- | E(kin)+E(total)=366.644 E(kin)=194.544 temperature=11.092 | | Etotal =276.652 grad(E)=1.866 E(BOND)=87.219 E(ANGL)=71.577 | | E(DIHE)=6.226 E(IMPR)=5.592 E(VDW )=35.415 E(ELEC)=100.054 | | E(HARM)=130.403 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=2.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14831.191 E(kin)=1709.309 temperature=97.458 | | Etotal =-16540.500 grad(E)=14.409 E(BOND)=820.001 E(ANGL)=552.498 | | E(DIHE)=845.473 E(IMPR)=85.668 E(VDW )=1011.554 E(ELEC)=-20391.808 | | E(HARM)=512.745 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=20.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14794.184 E(kin)=1766.273 temperature=100.706 | | Etotal =-16560.457 grad(E)=14.115 E(BOND)=765.048 E(ANGL)=540.911 | | E(DIHE)=845.372 E(IMPR)=88.977 E(VDW )=950.545 E(ELEC)=-20298.032 | | E(HARM)=518.597 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=24.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.034 E(kin)=71.344 temperature=4.068 | | Etotal =68.273 grad(E)=0.704 E(BOND)=60.355 E(ANGL)=27.647 | | E(DIHE)=3.241 E(IMPR)=1.976 E(VDW )=41.163 E(ELEC)=52.655 | | E(HARM)=5.056 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=1.771 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14801.413 E(kin)=1705.891 temperature=97.263 | | Etotal =-16507.304 grad(E)=14.079 E(BOND)=773.788 E(ANGL)=548.323 | | E(DIHE)=831.259 E(IMPR)=88.250 E(VDW )=963.152 E(ELEC)=-20250.837 | | E(HARM)=512.661 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=22.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=317.693 E(kin)=175.708 temperature=10.018 | | Etotal =243.945 grad(E)=1.654 E(BOND)=81.495 E(ANGL)=63.654 | | E(DIHE)=9.904 E(IMPR)=4.960 E(VDW )=37.647 E(ELEC)=94.571 | | E(HARM)=113.012 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=2.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.84579 28.84641 -3.28266 velocity [A/ps] : -0.00262 0.02978 0.01805 ang. mom. [amu A/ps] : 31515.68870 -3652.95338 171675.22025 kin. ener. [Kcal/mol] : 0.42865 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.84579 28.84641 -3.28266 velocity [A/ps] : 0.01066 0.02202 -0.01385 ang. mom. [amu A/ps] : -15228.57144 -95795.24808 18573.57350 kin. ener. [Kcal/mol] : 0.27780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.84579 28.84641 -3.28266 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13521.531 E(kin)=3531.714 temperature=201.364 | | Etotal =-17053.245 grad(E)=14.152 E(BOND)=820.001 E(ANGL)=552.498 | | E(DIHE)=845.473 E(IMPR)=85.668 E(VDW )=1011.554 E(ELEC)=-20391.808 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=20.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11154.552 E(kin)=3320.656 temperature=189.330 | | Etotal =-14475.208 grad(E)=23.763 E(BOND)=1526.484 E(ANGL)=1023.985 | | E(DIHE)=839.044 E(IMPR)=104.447 E(VDW )=919.462 E(ELEC)=-19966.129 | | E(HARM)=1037.157 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=30.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12084.603 E(kin)=3122.008 temperature=178.004 | | Etotal =-15206.611 grad(E)=21.303 E(BOND)=1271.818 E(ANGL)=903.330 | | E(DIHE)=843.521 E(IMPR)=95.010 E(VDW )=1041.510 E(ELEC)=-20215.408 | | E(HARM)=821.743 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=26.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=762.995 E(kin)=225.940 temperature=12.882 | | Etotal =636.105 grad(E)=1.916 E(BOND)=126.979 E(ANGL)=111.117 | | E(DIHE)=3.824 E(IMPR)=4.611 E(VDW )=69.422 E(ELEC)=159.994 | | E(HARM)=356.504 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11273.931 E(kin)=3500.816 temperature=199.602 | | Etotal =-14774.747 grad(E)=23.465 E(BOND)=1350.196 E(ANGL)=1055.599 | | E(DIHE)=834.763 E(IMPR)=103.991 E(VDW )=1109.552 E(ELEC)=-20212.234 | | E(HARM)=947.796 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=30.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11210.555 E(kin)=3533.158 temperature=201.446 | | Etotal =-14743.713 grad(E)=22.792 E(BOND)=1380.567 E(ANGL)=988.324 | | E(DIHE)=832.629 E(IMPR)=106.326 E(VDW )=1003.503 E(ELEC)=-20064.660 | | E(HARM)=973.458 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=29.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.826 E(kin)=116.620 temperature=6.649 | | Etotal =117.702 grad(E)=1.028 E(BOND)=82.860 E(ANGL)=66.479 | | E(DIHE)=2.018 E(IMPR)=1.544 E(VDW )=56.055 E(ELEC)=91.061 | | E(HARM)=15.869 E(CDIH)=1.621 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 100 steps ----------------------------- | E(kin)+E(total)=-11647.579 E(kin)=3327.583 temperature=189.725 | | Etotal =-14975.162 grad(E)=22.048 E(BOND)=1326.192 E(ANGL)=945.827 | | E(DIHE)=838.075 E(IMPR)=100.668 E(VDW )=1022.506 E(ELEC)=-20140.034 | | E(HARM)=897.601 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=27.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=694.913 E(kin)=273.104 temperature=15.571 | | Etotal =512.650 grad(E)=1.708 E(BOND)=120.214 E(ANGL)=100.942 | | E(DIHE)=6.246 E(IMPR)=6.621 E(VDW )=65.893 E(ELEC)=150.420 | | E(HARM)=263.492 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=3.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11214.669 E(kin)=3527.311 temperature=201.113 | | Etotal =-14741.980 grad(E)=22.529 E(BOND)=1388.956 E(ANGL)=939.584 | | E(DIHE)=842.765 E(IMPR)=101.508 E(VDW )=990.386 E(ELEC)=-20010.174 | | E(HARM)=969.699 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=26.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11263.656 E(kin)=3498.104 temperature=199.448 | | Etotal =-14761.760 grad(E)=22.640 E(BOND)=1369.329 E(ANGL)=981.955 | | E(DIHE)=836.117 E(IMPR)=103.504 E(VDW )=1020.226 E(ELEC)=-20037.133 | | E(HARM)=929.535 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=28.097 | | 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)=25.183 E(kin)=92.090 temperature=5.251 | | Etotal =93.422 grad(E)=0.772 E(BOND)=70.994 E(ANGL)=48.219 | | E(DIHE)=2.598 E(IMPR)=0.716 E(VDW )=42.143 E(ELEC)=56.150 | | E(HARM)=24.928 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=2.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11519.605 E(kin)=3384.423 temperature=192.966 | | Etotal =-14904.028 grad(E)=22.245 E(BOND)=1340.571 E(ANGL)=957.870 | | E(DIHE)=837.423 E(IMPR)=101.613 E(VDW )=1021.746 E(ELEC)=-20105.734 | | E(HARM)=908.245 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=28.025 | | 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 150 steps ----------------------- | E(kin)+E(total)=595.737 E(kin)=242.924 temperature=13.851 | | Etotal =433.862 grad(E)=1.490 E(BOND)=108.295 E(ANGL)=88.645 | | E(DIHE)=5.395 E(IMPR)=5.584 E(VDW )=59.058 E(ELEC)=135.971 | | E(HARM)=216.146 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11351.986 E(kin)=3597.242 temperature=205.100 | | Etotal =-14949.228 grad(E)=21.666 E(BOND)=1279.601 E(ANGL)=917.679 | | E(DIHE)=846.818 E(IMPR)=98.730 E(VDW )=1063.253 E(ELEC)=-20103.863 | | E(HARM)=908.321 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=32.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11296.217 E(kin)=3532.113 temperature=201.387 | | Etotal =-14828.330 grad(E)=22.568 E(BOND)=1356.792 E(ANGL)=960.153 | | E(DIHE)=843.851 E(IMPR)=100.877 E(VDW )=1013.087 E(ELEC)=-20077.253 | | E(HARM)=935.902 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=31.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.377 E(kin)=70.047 temperature=3.994 | | Etotal =79.575 grad(E)=0.555 E(BOND)=56.186 E(ANGL)=32.540 | | E(DIHE)=2.094 E(IMPR)=1.635 E(VDW )=28.044 E(ELEC)=46.402 | | E(HARM)=30.270 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=3.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11463.758 E(kin)=3421.346 temperature=195.071 | | Etotal =-14885.104 grad(E)=22.326 E(BOND)=1344.626 E(ANGL)=958.440 | | E(DIHE)=839.030 E(IMPR)=101.429 E(VDW )=1019.581 E(ELEC)=-20098.614 | | E(HARM)=915.160 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=28.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=525.517 E(kin)=222.656 temperature=12.695 | | Etotal =379.255 grad(E)=1.328 E(BOND)=98.155 E(ANGL)=78.480 | | E(DIHE)=5.538 E(IMPR)=4.915 E(VDW )=53.165 E(ELEC)=120.650 | | E(HARM)=188.180 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=3.541 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.84719 28.84791 -3.28273 velocity [A/ps] : -0.00207 -0.00758 -0.03263 ang. mom. [amu A/ps] : -62509.82286 4.25098 -20340.72167 kin. ener. [Kcal/mol] : 0.39610 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.84719 28.84791 -3.28273 velocity [A/ps] : -0.01562 0.01902 0.01130 ang. mom. [amu A/ps] : 166720.99465-163661.29821 -6129.20680 kin. ener. [Kcal/mol] : 0.25779 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.84719 28.84791 -3.28273 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10600.580 E(kin)=5256.969 temperature=299.731 | | Etotal =-15857.549 grad(E)=21.272 E(BOND)=1279.601 E(ANGL)=917.679 | | E(DIHE)=846.818 E(IMPR)=98.730 E(VDW )=1063.253 E(ELEC)=-20103.863 | | E(HARM)=0.000 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=32.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7671.592 E(kin)=5073.373 temperature=289.263 | | Etotal =-12744.964 grad(E)=28.889 E(BOND)=2073.924 E(ANGL)=1384.829 | | E(DIHE)=842.274 E(IMPR)=130.225 E(VDW )=952.402 E(ELEC)=-19700.544 | | E(HARM)=1519.942 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=42.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8880.852 E(kin)=4780.958 temperature=272.591 | | Etotal =-13661.810 grad(E)=26.978 E(BOND)=1800.617 E(ANGL)=1273.919 | | E(DIHE)=841.848 E(IMPR)=114.531 E(VDW )=1053.519 E(ELEC)=-19966.032 | | E(HARM)=1175.729 E(CDIH)=9.022 E(NCS )=0.000 E(NOE )=35.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=964.737 E(kin)=236.540 temperature=13.487 | | Etotal =833.181 grad(E)=1.578 E(BOND)=148.123 E(ANGL)=125.190 | | E(DIHE)=3.297 E(IMPR)=9.916 E(VDW )=80.017 E(ELEC)=179.344 | | E(HARM)=511.882 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7698.353 E(kin)=5265.719 temperature=300.230 | | Etotal =-12964.072 grad(E)=29.399 E(BOND)=1975.022 E(ANGL)=1454.130 | | E(DIHE)=835.817 E(IMPR)=113.251 E(VDW )=1135.104 E(ELEC)=-19847.799 | | E(HARM)=1328.343 E(CDIH)=9.486 E(NCS )=0.000 E(NOE )=32.574 | | 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)=-7637.827 E(kin)=5273.172 temperature=300.655 | | Etotal =-12910.999 grad(E)=28.694 E(BOND)=1975.823 E(ANGL)=1417.725 | | E(DIHE)=839.460 E(IMPR)=120.467 E(VDW )=1023.197 E(ELEC)=-19721.605 | | E(HARM)=1387.514 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=37.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.871 E(kin)=100.431 temperature=5.726 | | Etotal =104.751 grad(E)=0.715 E(BOND)=73.553 E(ANGL)=58.515 | | E(DIHE)=2.145 E(IMPR)=5.359 E(VDW )=51.866 E(ELEC)=72.712 | | E(HARM)=35.812 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=4.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8259.340 E(kin)=5027.065 temperature=286.623 | | Etotal =-13286.405 grad(E)=27.836 E(BOND)=1888.220 E(ANGL)=1345.822 | | E(DIHE)=840.654 E(IMPR)=117.499 E(VDW )=1038.358 E(ELEC)=-19843.818 | | E(HARM)=1281.621 E(CDIH)=9.008 E(NCS )=0.000 E(NOE )=36.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=923.067 E(kin)=305.920 temperature=17.442 | | Etotal =702.504 grad(E)=1.496 E(BOND)=146.115 E(ANGL)=121.319 | | E(DIHE)=3.027 E(IMPR)=8.505 E(VDW )=69.111 E(ELEC)=183.471 | | E(HARM)=377.977 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=4.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7645.659 E(kin)=5190.610 temperature=295.948 | | Etotal =-12836.269 grad(E)=28.980 E(BOND)=1976.896 E(ANGL)=1408.394 | | E(DIHE)=847.203 E(IMPR)=115.955 E(VDW )=999.472 E(ELEC)=-19585.933 | | E(HARM)=1359.892 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=34.001 | | 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)=-7729.939 E(kin)=5249.733 temperature=299.319 | | Etotal =-12979.672 grad(E)=28.538 E(BOND)=1948.815 E(ANGL)=1387.153 | | E(DIHE)=838.654 E(IMPR)=110.018 E(VDW )=1028.114 E(ELEC)=-19663.548 | | E(HARM)=1329.242 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=34.027 | | 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)=42.244 E(kin)=89.329 temperature=5.093 | | Etotal =103.592 grad(E)=0.706 E(BOND)=67.123 E(ANGL)=57.474 | | E(DIHE)=2.839 E(IMPR)=1.867 E(VDW )=46.567 E(ELEC)=75.824 | | E(HARM)=21.934 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=5.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8082.873 E(kin)=5101.288 temperature=290.855 | | Etotal =-13184.160 grad(E)=28.070 E(BOND)=1908.418 E(ANGL)=1359.599 | | E(DIHE)=839.987 E(IMPR)=115.005 E(VDW )=1034.944 E(ELEC)=-19783.728 | | E(HARM)=1297.495 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=35.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=794.299 E(kin)=275.807 temperature=15.725 | | Etotal =594.552 grad(E)=1.329 E(BOND)=128.650 E(ANGL)=106.268 | | E(DIHE)=3.112 E(IMPR)=7.862 E(VDW )=62.692 E(ELEC)=177.706 | | E(HARM)=309.691 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=4.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7838.167 E(kin)=5482.573 temperature=312.594 | | Etotal =-13320.740 grad(E)=27.279 E(BOND)=1860.988 E(ANGL)=1346.555 | | E(DIHE)=848.712 E(IMPR)=122.717 E(VDW )=1044.665 E(ELEC)=-19844.453 | | E(HARM)=1257.885 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=35.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7699.987 E(kin)=5299.992 temperature=302.184 | | Etotal =-12999.979 grad(E)=28.541 E(BOND)=1959.175 E(ANGL)=1386.557 | | E(DIHE)=852.471 E(IMPR)=118.800 E(VDW )=1031.730 E(ELEC)=-19731.711 | | E(HARM)=1336.374 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=36.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.231 E(kin)=80.367 temperature=4.582 | | Etotal =113.333 grad(E)=0.664 E(BOND)=68.373 E(ANGL)=55.840 | | E(DIHE)=2.613 E(IMPR)=5.316 E(VDW )=26.617 E(ELEC)=83.351 | | E(HARM)=36.560 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=4.536 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7987.151 E(kin)=5150.964 temperature=293.687 | | Etotal =-13138.115 grad(E)=28.188 E(BOND)=1921.107 E(ANGL)=1366.338 | | E(DIHE)=843.108 E(IMPR)=115.954 E(VDW )=1034.140 E(ELEC)=-19770.724 | | E(HARM)=1307.215 E(CDIH)=8.975 E(NCS )=0.000 E(NOE )=35.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=708.180 E(kin)=257.041 temperature=14.655 | | Etotal =524.110 grad(E)=1.215 E(BOND)=118.595 E(ANGL)=96.879 | | E(DIHE)=6.180 E(IMPR)=7.492 E(VDW )=55.918 E(ELEC)=161.024 | | E(HARM)=269.349 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85154 28.84545 -3.28521 velocity [A/ps] : -0.07449 -0.02961 0.01629 ang. mom. [amu A/ps] : 130380.55460 242069.17838 57906.28198 kin. ener. [Kcal/mol] : 2.35215 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85154 28.84545 -3.28521 velocity [A/ps] : 0.02773 -0.01848 0.00406 ang. mom. [amu A/ps] : 29170.48651-227047.98846-210698.31551 kin. ener. [Kcal/mol] : 0.39625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85154 28.84545 -3.28521 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7537.876 E(kin)=7040.749 temperature=401.435 | | Etotal =-14578.625 grad(E)=26.796 E(BOND)=1860.988 E(ANGL)=1346.555 | | E(DIHE)=848.712 E(IMPR)=122.717 E(VDW )=1044.665 E(ELEC)=-19844.453 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=35.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4025.533 E(kin)=6755.407 temperature=385.166 | | Etotal =-10780.941 grad(E)=34.434 E(BOND)=2750.051 E(ANGL)=1863.589 | | E(DIHE)=843.018 E(IMPR)=150.160 E(VDW )=844.840 E(ELEC)=-19222.179 | | E(HARM)=1932.227 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=44.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5539.779 E(kin)=6438.834 temperature=367.116 | | Etotal =-11978.613 grad(E)=32.042 E(BOND)=2383.294 E(ANGL)=1690.988 | | E(DIHE)=849.879 E(IMPR)=131.302 E(VDW )=990.120 E(ELEC)=-19546.002 | | E(HARM)=1468.436 E(CDIH)=10.350 E(NCS )=0.000 E(NOE )=43.021 | | 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)=1163.781 E(kin)=275.331 temperature=15.698 | | Etotal =1039.215 grad(E)=1.764 E(BOND)=178.223 E(ANGL)=141.855 | | E(DIHE)=2.381 E(IMPR)=9.378 E(VDW )=100.940 E(ELEC)=214.277 | | E(HARM)=657.090 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=3.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4121.989 E(kin)=6977.772 temperature=397.844 | | Etotal =-11099.761 grad(E)=34.623 E(BOND)=2574.211 E(ANGL)=1932.465 | | E(DIHE)=842.386 E(IMPR)=130.428 E(VDW )=1091.176 E(ELEC)=-19412.693 | | E(HARM)=1688.566 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=34.052 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4067.069 E(kin)=7038.114 temperature=401.285 | | Etotal =-11105.183 grad(E)=33.910 E(BOND)=2601.906 E(ANGL)=1828.061 | | E(DIHE)=841.727 E(IMPR)=138.662 E(VDW )=957.804 E(ELEC)=-19242.316 | | E(HARM)=1718.825 E(CDIH)=12.242 E(NCS )=0.000 E(NOE )=37.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.391 E(kin)=132.253 temperature=7.541 | | Etotal =135.582 grad(E)=0.975 E(BOND)=84.569 E(ANGL)=91.895 | | E(DIHE)=3.360 E(IMPR)=7.725 E(VDW )=77.071 E(ELEC)=79.747 | | E(HARM)=55.772 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=3.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4803.424 E(kin)=6738.474 temperature=384.201 | | Etotal =-11541.898 grad(E)=32.976 E(BOND)=2492.600 E(ANGL)=1759.525 | | E(DIHE)=845.803 E(IMPR)=134.982 E(VDW )=973.962 E(ELEC)=-19394.159 | | E(HARM)=1593.630 E(CDIH)=11.296 E(NCS )=0.000 E(NOE )=40.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1104.696 E(kin)=369.369 temperature=21.060 | | Etotal =860.172 grad(E)=1.704 E(BOND)=177.216 E(ANGL)=137.772 | | E(DIHE)=5.009 E(IMPR)=9.347 E(VDW )=91.244 E(ELEC)=221.796 | | E(HARM)=482.817 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=4.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4119.542 E(kin)=7026.696 temperature=400.634 | | Etotal =-11146.238 grad(E)=33.713 E(BOND)=2534.452 E(ANGL)=1803.752 | | E(DIHE)=841.259 E(IMPR)=140.036 E(VDW )=1046.873 E(ELEC)=-19313.548 | | E(HARM)=1743.470 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=42.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4192.069 E(kin)=7013.760 temperature=399.896 | | Etotal =-11205.829 grad(E)=33.739 E(BOND)=2578.005 E(ANGL)=1815.265 | | E(DIHE)=842.146 E(IMPR)=131.705 E(VDW )=1053.582 E(ELEC)=-19367.349 | | E(HARM)=1680.771 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=47.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.459 E(kin)=91.937 temperature=5.242 | | Etotal =98.740 grad(E)=0.556 E(BOND)=60.068 E(ANGL)=73.584 | | E(DIHE)=3.444 E(IMPR)=6.198 E(VDW )=24.423 E(ELEC)=43.591 | | E(HARM)=34.153 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=7.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4599.639 E(kin)=6830.236 temperature=389.432 | | Etotal =-11429.875 grad(E)=33.231 E(BOND)=2521.069 E(ANGL)=1778.105 | | E(DIHE)=844.584 E(IMPR)=133.890 E(VDW )=1000.502 E(ELEC)=-19385.222 | | E(HARM)=1622.677 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=42.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=947.206 E(kin)=332.586 temperature=18.963 | | Etotal =722.227 grad(E)=1.472 E(BOND)=154.145 E(ANGL)=123.083 | | E(DIHE)=4.864 E(IMPR)=8.569 E(VDW )=84.604 E(ELEC)=183.272 | | E(HARM)=396.843 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4253.425 E(kin)=7173.702 temperature=409.016 | | Etotal =-11427.127 grad(E)=32.320 E(BOND)=2465.893 E(ANGL)=1717.664 | | E(DIHE)=859.159 E(IMPR)=123.187 E(VDW )=1027.659 E(ELEC)=-19265.108 | | E(HARM)=1586.891 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=42.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4204.123 E(kin)=7041.009 temperature=401.450 | | Etotal =-11245.132 grad(E)=33.630 E(BOND)=2565.553 E(ANGL)=1812.465 | | E(DIHE)=850.112 E(IMPR)=135.201 E(VDW )=993.724 E(ELEC)=-19348.746 | | E(HARM)=1690.271 E(CDIH)=13.085 E(NCS )=0.000 E(NOE )=43.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.449 E(kin)=84.483 temperature=4.817 | | Etotal =85.033 grad(E)=0.656 E(BOND)=65.955 E(ANGL)=62.808 | | E(DIHE)=3.345 E(IMPR)=4.367 E(VDW )=25.626 E(ELEC)=60.476 | | E(HARM)=47.722 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4500.760 E(kin)=6882.929 temperature=392.437 | | Etotal =-11383.689 grad(E)=33.331 E(BOND)=2532.190 E(ANGL)=1786.695 | | E(DIHE)=845.966 E(IMPR)=134.218 E(VDW )=998.808 E(ELEC)=-19376.103 | | E(HARM)=1639.576 E(CDIH)=12.093 E(NCS )=0.000 E(NOE )=42.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=838.169 E(kin)=305.081 temperature=17.394 | | Etotal =631.994 grad(E)=1.328 E(BOND)=138.849 E(ANGL)=112.114 | | E(DIHE)=5.125 E(IMPR)=7.756 E(VDW )=74.439 E(ELEC)=162.343 | | E(HARM)=345.745 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=6.028 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85394 28.84819 -3.28466 velocity [A/ps] : 0.01646 0.00940 0.00590 ang. mom. [amu A/ps] :-165380.54433 225460.12104 -34174.90481 kin. ener. [Kcal/mol] : 0.13853 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85394 28.84819 -3.28466 velocity [A/ps] : -0.05522 -0.01101 0.00625 ang. mom. [amu A/ps] : 384873.07252 321018.69487-102102.89635 kin. ener. [Kcal/mol] : 1.12829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85394 28.84819 -3.28466 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4304.023 E(kin)=8709.995 temperature=496.609 | | Etotal =-13014.018 grad(E)=31.834 E(BOND)=2465.893 E(ANGL)=1717.664 | | E(DIHE)=859.159 E(IMPR)=123.187 E(VDW )=1027.659 E(ELEC)=-19265.108 | | E(HARM)=0.000 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=42.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-343.486 E(kin)=8596.504 temperature=490.138 | | Etotal =-8939.991 grad(E)=38.281 E(BOND)=3204.358 E(ANGL)=2294.490 | | E(DIHE)=851.660 E(IMPR)=152.856 E(VDW )=844.763 E(ELEC)=-18675.535 | | E(HARM)=2331.089 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=45.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2083.274 E(kin)=8119.632 temperature=462.949 | | Etotal =-10202.906 grad(E)=36.113 E(BOND)=2917.748 E(ANGL)=2101.603 | | E(DIHE)=855.871 E(IMPR)=135.562 E(VDW )=982.289 E(ELEC)=-19044.430 | | E(HARM)=1784.603 E(CDIH)=17.135 E(NCS )=0.000 E(NOE )=46.714 | | 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)=1337.862 E(kin)=299.064 temperature=17.051 | | Etotal =1212.105 grad(E)=1.580 E(BOND)=197.549 E(ANGL)=148.174 | | E(DIHE)=3.168 E(IMPR)=9.118 E(VDW )=89.143 E(ELEC)=217.147 | | E(HARM)=802.121 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=4.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-365.237 E(kin)=8756.619 temperature=499.267 | | Etotal =-9121.856 grad(E)=38.253 E(BOND)=3165.391 E(ANGL)=2396.424 | | E(DIHE)=855.436 E(IMPR)=154.386 E(VDW )=1039.109 E(ELEC)=-18857.121 | | E(HARM)=2068.846 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=45.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-317.165 E(kin)=8777.397 temperature=500.452 | | Etotal =-9094.562 grad(E)=38.065 E(BOND)=3193.573 E(ANGL)=2285.720 | | E(DIHE)=855.030 E(IMPR)=151.982 E(VDW )=897.448 E(ELEC)=-18658.239 | | E(HARM)=2114.021 E(CDIH)=16.428 E(NCS )=0.000 E(NOE )=49.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.122 E(kin)=93.045 temperature=5.305 | | Etotal =97.689 grad(E)=0.492 E(BOND)=76.539 E(ANGL)=69.557 | | E(DIHE)=3.280 E(IMPR)=3.870 E(VDW )=58.556 E(ELEC)=82.164 | | E(HARM)=77.336 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=3.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1200.220 E(kin)=8448.514 temperature=481.700 | | Etotal =-9648.734 grad(E)=37.089 E(BOND)=3055.660 E(ANGL)=2193.661 | | E(DIHE)=855.451 E(IMPR)=143.772 E(VDW )=939.868 E(ELEC)=-18851.335 | | E(HARM)=1949.312 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=48.094 | | 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 100 steps ----------------------- | E(kin)+E(total)=1294.377 E(kin)=396.500 temperature=22.607 | | Etotal =1022.975 grad(E)=1.524 E(BOND)=203.621 E(ANGL)=147.891 | | E(DIHE)=3.252 E(IMPR)=10.792 E(VDW )=86.528 E(ELEC)=253.452 | | E(HARM)=593.143 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=4.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-534.856 E(kin)=8721.263 temperature=497.251 | | Etotal =-9256.119 grad(E)=38.283 E(BOND)=3147.925 E(ANGL)=2282.716 | | E(DIHE)=845.684 E(IMPR)=140.290 E(VDW )=964.546 E(ELEC)=-18767.797 | | E(HARM)=2064.781 E(CDIH)=21.607 E(NCS )=0.000 E(NOE )=44.130 | | 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)=-444.919 E(kin)=8796.160 temperature=501.522 | | Etotal =-9241.079 grad(E)=37.916 E(BOND)=3173.430 E(ANGL)=2292.464 | | E(DIHE)=859.207 E(IMPR)=144.034 E(VDW )=1009.092 E(ELEC)=-18859.443 | | E(HARM)=2069.185 E(CDIH)=17.987 E(NCS )=0.000 E(NOE )=52.964 | | 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)=58.986 E(kin)=61.085 temperature=3.483 | | Etotal =83.469 grad(E)=0.377 E(BOND)=57.658 E(ANGL)=59.109 | | E(DIHE)=7.984 E(IMPR)=4.987 E(VDW )=54.250 E(ELEC)=38.943 | | E(HARM)=19.877 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=4.836 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-948.453 E(kin)=8564.396 temperature=488.307 | | Etotal =-9512.849 grad(E)=37.365 E(BOND)=3094.917 E(ANGL)=2226.596 | | E(DIHE)=856.703 E(IMPR)=143.860 E(VDW )=962.943 E(ELEC)=-18854.037 | | E(HARM)=1989.270 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=49.717 | | 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 150 steps ----------------------- | E(kin)+E(total)=1115.739 E(kin)=364.567 temperature=20.786 | | Etotal =858.431 grad(E)=1.322 E(BOND)=178.414 E(ANGL)=133.847 | | E(DIHE)=5.607 E(IMPR)=9.271 E(VDW )=83.888 E(ELEC)=208.195 | | E(HARM)=487.720 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=4.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-541.565 E(kin)=8919.523 temperature=508.555 | | Etotal =-9461.088 grad(E)=37.278 E(BOND)=3097.365 E(ANGL)=2203.813 | | E(DIHE)=853.576 E(IMPR)=160.412 E(VDW )=974.239 E(ELEC)=-18760.606 | | E(HARM)=1960.491 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=36.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-582.437 E(kin)=8773.901 temperature=500.252 | | Etotal =-9356.338 grad(E)=37.797 E(BOND)=3141.593 E(ANGL)=2260.220 | | E(DIHE)=855.104 E(IMPR)=144.854 E(VDW )=951.262 E(ELEC)=-18805.705 | | E(HARM)=2032.799 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=48.550 | | 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)=30.438 E(kin)=65.284 temperature=3.722 | | Etotal =68.018 grad(E)=0.419 E(BOND)=62.188 E(ANGL)=47.139 | | E(DIHE)=3.459 E(IMPR)=8.193 E(VDW )=20.854 E(ELEC)=39.594 | | E(HARM)=23.648 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-856.949 E(kin)=8616.772 temperature=491.294 | | Etotal =-9473.721 grad(E)=37.473 E(BOND)=3106.586 E(ANGL)=2235.002 | | E(DIHE)=856.303 E(IMPR)=144.108 E(VDW )=960.023 E(ELEC)=-18841.954 | | E(HARM)=2000.152 E(CDIH)=16.634 E(NCS )=0.000 E(NOE )=49.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=979.289 E(kin)=330.117 temperature=18.822 | | Etotal =747.280 grad(E)=1.179 E(BOND)=158.899 E(ANGL)=119.180 | | E(DIHE)=5.201 E(IMPR)=9.024 E(VDW )=73.568 E(ELEC)=182.589 | | E(HARM)=422.963 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=5.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.00851 -0.04635 0.01185 ang. mom. [amu A/ps] :-324613.29963-137352.14162 70229.00258 kin. ener. [Kcal/mol] : 0.83026 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.01137 0.02607 -0.04148 ang. mom. [amu A/ps] : 196588.93969 58854.76677 134838.33593 kin. ener. [Kcal/mol] : 0.88943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/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 14972 exclusions, 5050 interactions(1-4) and 9922 GB exclusions NBONDS: found 568163 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)=-923.674 E(kin)=8790.753 temperature=501.213 | | Etotal =-9714.427 grad(E)=36.796 E(BOND)=3097.365 E(ANGL)=2203.813 | | E(DIHE)=2560.728 E(IMPR)=160.412 E(VDW )=974.239 E(ELEC)=-18760.606 | | E(HARM)=0.000 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=36.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-782.951 E(kin)=8704.850 temperature=496.315 | | Etotal =-9487.801 grad(E)=37.262 E(BOND)=3084.458 E(ANGL)=2487.332 | | E(DIHE)=2131.278 E(IMPR)=164.903 E(VDW )=813.157 E(ELEC)=-18275.596 | | E(HARM)=0.000 E(CDIH)=31.928 E(NCS )=0.000 E(NOE )=74.741 | | 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)=-847.911 E(kin)=8751.122 temperature=498.954 | | Etotal =-9599.033 grad(E)=36.631 E(BOND)=3000.310 E(ANGL)=2400.789 | | E(DIHE)=2295.199 E(IMPR)=162.600 E(VDW )=994.251 E(ELEC)=-18530.767 | | E(HARM)=0.000 E(CDIH)=19.992 E(NCS )=0.000 E(NOE )=58.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.643 E(kin)=100.095 temperature=5.707 | | Etotal =130.775 grad(E)=0.258 E(BOND)=75.233 E(ANGL)=75.621 | | E(DIHE)=114.279 E(IMPR)=6.460 E(VDW )=107.239 E(ELEC)=210.859 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=8.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1088.557 E(kin)=8774.726 temperature=500.299 | | Etotal =-9863.283 grad(E)=36.921 E(BOND)=2904.770 E(ANGL)=2505.470 | | E(DIHE)=1997.308 E(IMPR)=171.545 E(VDW )=598.888 E(ELEC)=-18134.529 | | E(HARM)=0.000 E(CDIH)=16.760 E(NCS )=0.000 E(NOE )=76.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-987.094 E(kin)=8810.897 temperature=502.362 | | Etotal =-9797.992 grad(E)=36.428 E(BOND)=2947.071 E(ANGL)=2482.602 | | E(DIHE)=2033.047 E(IMPR)=169.081 E(VDW )=650.823 E(ELEC)=-18174.564 | | E(HARM)=0.000 E(CDIH)=21.573 E(NCS )=0.000 E(NOE )=72.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.714 E(kin)=82.678 temperature=4.714 | | Etotal =105.937 grad(E)=0.491 E(BOND)=65.080 E(ANGL)=45.408 | | E(DIHE)=45.639 E(IMPR)=5.010 E(VDW )=59.480 E(ELEC)=59.254 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=7.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-917.503 E(kin)=8781.010 temperature=500.658 | | Etotal =-9698.512 grad(E)=36.529 E(BOND)=2973.691 E(ANGL)=2441.696 | | E(DIHE)=2164.123 E(IMPR)=165.841 E(VDW )=822.537 E(ELEC)=-18352.666 | | E(HARM)=0.000 E(CDIH)=20.783 E(NCS )=0.000 E(NOE )=65.484 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.348 E(kin)=96.543 temperature=5.505 | | Etotal =155.108 grad(E)=0.405 E(BOND)=75.208 E(ANGL)=74.589 | | E(DIHE)=157.329 E(IMPR)=6.627 E(VDW )=192.366 E(ELEC)=236.022 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=10.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1418.014 E(kin)=8858.651 temperature=505.085 | | Etotal =-10276.665 grad(E)=36.216 E(BOND)=2832.768 E(ANGL)=2482.482 | | E(DIHE)=1997.086 E(IMPR)=204.942 E(VDW )=599.875 E(ELEC)=-18508.857 | | E(HARM)=0.000 E(CDIH)=21.160 E(NCS )=0.000 E(NOE )=93.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1279.990 E(kin)=8810.923 temperature=502.363 | | Etotal =-10090.913 grad(E)=36.163 E(BOND)=2906.024 E(ANGL)=2468.054 | | E(DIHE)=1983.226 E(IMPR)=189.038 E(VDW )=575.166 E(ELEC)=-18308.346 | | E(HARM)=0.000 E(CDIH)=20.887 E(NCS )=0.000 E(NOE )=75.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.231 E(kin)=80.429 temperature=4.586 | | Etotal =116.707 grad(E)=0.520 E(BOND)=67.826 E(ANGL)=54.709 | | E(DIHE)=8.705 E(IMPR)=7.686 E(VDW )=38.348 E(ELEC)=108.246 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=10.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1038.332 E(kin)=8790.981 temperature=501.226 | | Etotal =-9829.312 grad(E)=36.407 E(BOND)=2951.135 E(ANGL)=2450.482 | | E(DIHE)=2103.824 E(IMPR)=173.573 E(VDW )=740.080 E(ELEC)=-18337.892 | | E(HARM)=0.000 E(CDIH)=20.818 E(NCS )=0.000 E(NOE )=68.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.665 E(kin)=92.568 temperature=5.278 | | Etotal =234.087 grad(E)=0.479 E(BOND)=79.509 E(ANGL)=69.721 | | E(DIHE)=154.268 E(IMPR)=12.983 E(VDW )=196.872 E(ELEC)=203.666 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=11.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1722.447 E(kin)=8849.081 temperature=504.539 | | Etotal =-10571.528 grad(E)=35.891 E(BOND)=2809.596 E(ANGL)=2414.406 | | E(DIHE)=1929.915 E(IMPR)=204.857 E(VDW )=670.835 E(ELEC)=-18695.639 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=81.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1563.924 E(kin)=8806.401 temperature=502.105 | | Etotal =-10370.325 grad(E)=35.979 E(BOND)=2880.033 E(ANGL)=2496.941 | | E(DIHE)=1962.123 E(IMPR)=201.591 E(VDW )=699.231 E(ELEC)=-18712.204 | | E(HARM)=0.000 E(CDIH)=19.482 E(NCS )=0.000 E(NOE )=82.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.241 E(kin)=60.502 temperature=3.450 | | Etotal =106.862 grad(E)=0.380 E(BOND)=54.653 E(ANGL)=60.429 | | E(DIHE)=24.424 E(IMPR)=4.589 E(VDW )=45.347 E(ELEC)=69.228 | | E(HARM)=0.000 E(CDIH)=3.755 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)=-1169.730 E(kin)=8794.836 temperature=501.446 | | Etotal =-9964.566 grad(E)=36.300 E(BOND)=2933.360 E(ANGL)=2462.097 | | E(DIHE)=2068.399 E(IMPR)=180.578 E(VDW )=729.868 E(ELEC)=-18431.470 | | E(HARM)=0.000 E(CDIH)=20.484 E(NCS )=0.000 E(NOE )=72.121 | | 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 200 steps ----------------------- | E(kin)+E(total)=289.922 E(kin)=85.944 temperature=4.900 | | Etotal =314.376 grad(E)=0.492 E(BOND)=80.224 E(ANGL)=70.452 | | E(DIHE)=147.523 E(IMPR)=16.699 E(VDW )=172.904 E(ELEC)=242.030 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=11.815 | | 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 587417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1884.853 E(kin)=8820.469 temperature=502.908 | | Etotal =-10705.322 grad(E)=35.300 E(BOND)=2807.018 E(ANGL)=2384.186 | | E(DIHE)=1921.787 E(IMPR)=201.437 E(VDW )=654.124 E(ELEC)=-18770.259 | | E(HARM)=0.000 E(CDIH)=28.458 E(NCS )=0.000 E(NOE )=67.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.894 E(kin)=8786.450 temperature=500.968 | | Etotal =-10622.343 grad(E)=35.770 E(BOND)=2847.854 E(ANGL)=2439.254 | | E(DIHE)=1929.815 E(IMPR)=208.153 E(VDW )=670.432 E(ELEC)=-18809.590 | | E(HARM)=0.000 E(CDIH)=18.797 E(NCS )=0.000 E(NOE )=72.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.543 E(kin)=59.807 temperature=3.410 | | Etotal =71.503 grad(E)=0.406 E(BOND)=53.938 E(ANGL)=52.391 | | E(DIHE)=9.417 E(IMPR)=5.961 E(VDW )=22.937 E(ELEC)=52.958 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=5.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1302.963 E(kin)=8793.159 temperature=501.350 | | Etotal =-10096.121 grad(E)=36.194 E(BOND)=2916.259 E(ANGL)=2457.528 | | E(DIHE)=2040.682 E(IMPR)=186.093 E(VDW )=717.981 E(ELEC)=-18507.094 | | E(HARM)=0.000 E(CDIH)=20.146 E(NCS )=0.000 E(NOE )=72.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=372.424 E(kin)=81.460 temperature=4.645 | | Etotal =386.414 grad(E)=0.521 E(BOND)=83.069 E(ANGL)=67.847 | | E(DIHE)=143.182 E(IMPR)=18.758 E(VDW )=156.803 E(ELEC)=265.141 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=10.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2103.306 E(kin)=8738.228 temperature=498.219 | | Etotal =-10841.535 grad(E)=35.420 E(BOND)=2902.841 E(ANGL)=2371.162 | | E(DIHE)=1919.644 E(IMPR)=207.991 E(VDW )=653.296 E(ELEC)=-18983.298 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=70.310 | | 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)=-2031.560 E(kin)=8795.576 temperature=501.488 | | Etotal =-10827.136 grad(E)=35.538 E(BOND)=2815.957 E(ANGL)=2417.051 | | E(DIHE)=1916.090 E(IMPR)=203.323 E(VDW )=625.594 E(ELEC)=-18907.741 | | E(HARM)=0.000 E(CDIH)=20.729 E(NCS )=0.000 E(NOE )=81.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.103 E(kin)=61.693 temperature=3.517 | | Etotal =72.383 grad(E)=0.332 E(BOND)=61.406 E(ANGL)=39.107 | | E(DIHE)=15.023 E(IMPR)=5.323 E(VDW )=49.080 E(ELEC)=64.451 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=5.417 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1424.395 E(kin)=8793.561 temperature=501.373 | | Etotal =-10217.957 grad(E)=36.085 E(BOND)=2899.542 E(ANGL)=2450.782 | | E(DIHE)=2019.917 E(IMPR)=188.964 E(VDW )=702.583 E(ELEC)=-18573.869 | | E(HARM)=0.000 E(CDIH)=20.243 E(NCS )=0.000 E(NOE )=73.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=435.912 E(kin)=78.517 temperature=4.477 | | Etotal =446.680 grad(E)=0.552 E(BOND)=88.182 E(ANGL)=65.715 | | E(DIHE)=138.845 E(IMPR)=18.417 E(VDW )=148.580 E(ELEC)=285.604 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=10.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2058.823 E(kin)=8801.061 temperature=501.801 | | Etotal =-10859.885 grad(E)=35.252 E(BOND)=2825.562 E(ANGL)=2386.835 | | E(DIHE)=1926.137 E(IMPR)=213.154 E(VDW )=630.373 E(ELEC)=-18955.341 | | E(HARM)=0.000 E(CDIH)=24.054 E(NCS )=0.000 E(NOE )=89.340 | | 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)=-2065.257 E(kin)=8764.702 temperature=499.728 | | Etotal =-10829.959 grad(E)=35.479 E(BOND)=2814.633 E(ANGL)=2429.304 | | E(DIHE)=1935.263 E(IMPR)=209.754 E(VDW )=655.452 E(ELEC)=-18968.058 | | E(HARM)=0.000 E(CDIH)=20.919 E(NCS )=0.000 E(NOE )=72.774 | | 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)=21.425 E(kin)=45.902 temperature=2.617 | | Etotal =45.842 grad(E)=0.171 E(BOND)=48.795 E(ANGL)=22.477 | | E(DIHE)=8.116 E(IMPR)=6.562 E(VDW )=14.548 E(ELEC)=42.752 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=9.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1515.947 E(kin)=8789.439 temperature=501.138 | | Etotal =-10305.386 grad(E)=35.998 E(BOND)=2887.412 E(ANGL)=2447.714 | | E(DIHE)=2007.823 E(IMPR)=191.934 E(VDW )=695.850 E(ELEC)=-18630.181 | | E(HARM)=0.000 E(CDIH)=20.340 E(NCS )=0.000 E(NOE )=73.723 | | 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 350 steps ----------------------- | E(kin)+E(total)=461.768 E(kin)=75.413 temperature=4.300 | | Etotal =466.029 grad(E)=0.557 E(BOND)=88.815 E(ANGL)=61.889 | | E(DIHE)=131.950 E(IMPR)=18.703 E(VDW )=138.653 E(ELEC)=298.671 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=10.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2036.438 E(kin)=8822.260 temperature=503.010 | | Etotal =-10858.698 grad(E)=35.371 E(BOND)=2867.384 E(ANGL)=2432.562 | | E(DIHE)=1892.376 E(IMPR)=196.026 E(VDW )=716.019 E(ELEC)=-19058.358 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=80.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2062.310 E(kin)=8767.784 temperature=499.904 | | Etotal =-10830.094 grad(E)=35.488 E(BOND)=2811.633 E(ANGL)=2419.044 | | E(DIHE)=1910.935 E(IMPR)=199.359 E(VDW )=643.597 E(ELEC)=-18917.419 | | E(HARM)=0.000 E(CDIH)=18.293 E(NCS )=0.000 E(NOE )=84.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.164 E(kin)=35.985 temperature=2.052 | | Etotal =38.987 grad(E)=0.160 E(BOND)=49.266 E(ANGL)=35.337 | | E(DIHE)=12.486 E(IMPR)=5.694 E(VDW )=51.551 E(ELEC)=45.490 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=8.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1584.242 E(kin)=8786.732 temperature=500.984 | | Etotal =-10370.974 grad(E)=35.935 E(BOND)=2877.940 E(ANGL)=2444.130 | | E(DIHE)=1995.712 E(IMPR)=192.862 E(VDW )=689.318 E(ELEC)=-18666.086 | | E(HARM)=0.000 E(CDIH)=20.084 E(NCS )=0.000 E(NOE )=75.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=468.264 E(kin)=72.038 temperature=4.107 | | Etotal =469.402 grad(E)=0.551 E(BOND)=88.508 E(ANGL)=59.978 | | E(DIHE)=127.596 E(IMPR)=17.781 E(VDW )=132.107 E(ELEC)=295.528 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=11.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2327.859 E(kin)=8836.233 temperature=503.806 | | Etotal =-11164.092 grad(E)=34.857 E(BOND)=2768.338 E(ANGL)=2420.218 | | E(DIHE)=1920.033 E(IMPR)=188.605 E(VDW )=599.956 E(ELEC)=-19157.863 | | E(HARM)=0.000 E(CDIH)=16.417 E(NCS )=0.000 E(NOE )=80.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2174.953 E(kin)=8805.346 temperature=502.045 | | Etotal =-10980.300 grad(E)=35.361 E(BOND)=2796.715 E(ANGL)=2422.728 | | E(DIHE)=1906.143 E(IMPR)=198.766 E(VDW )=606.039 E(ELEC)=-19012.316 | | E(HARM)=0.000 E(CDIH)=22.147 E(NCS )=0.000 E(NOE )=79.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.304 E(kin)=54.008 temperature=3.079 | | Etotal =90.828 grad(E)=0.274 E(BOND)=52.185 E(ANGL)=34.469 | | E(DIHE)=9.101 E(IMPR)=7.869 E(VDW )=36.562 E(ELEC)=64.806 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=6.362 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1649.877 E(kin)=8788.800 temperature=501.102 | | Etotal =-10438.677 grad(E)=35.871 E(BOND)=2868.915 E(ANGL)=2441.752 | | E(DIHE)=1985.760 E(IMPR)=193.518 E(VDW )=680.065 E(ELEC)=-18704.556 | | E(HARM)=0.000 E(CDIH)=20.313 E(NCS )=0.000 E(NOE )=75.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=479.533 E(kin)=70.506 temperature=4.020 | | Etotal =483.158 grad(E)=0.557 E(BOND)=88.980 E(ANGL)=58.094 | | E(DIHE)=123.585 E(IMPR)=17.069 E(VDW )=127.854 E(ELEC)=299.898 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=10.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2389.228 E(kin)=8762.508 temperature=499.603 | | Etotal =-11151.736 grad(E)=34.914 E(BOND)=2819.212 E(ANGL)=2401.636 | | E(DIHE)=1907.174 E(IMPR)=190.038 E(VDW )=574.802 E(ELEC)=-19155.770 | | E(HARM)=0.000 E(CDIH)=19.000 E(NCS )=0.000 E(NOE )=92.172 | | 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)=-2308.399 E(kin)=8775.916 temperature=500.367 | | Etotal =-11084.315 grad(E)=35.215 E(BOND)=2771.492 E(ANGL)=2442.676 | | E(DIHE)=1920.487 E(IMPR)=200.301 E(VDW )=584.714 E(ELEC)=-19106.991 | | E(HARM)=0.000 E(CDIH)=20.940 E(NCS )=0.000 E(NOE )=82.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.791 E(kin)=59.610 temperature=3.399 | | Etotal =74.374 grad(E)=0.375 E(BOND)=55.982 E(ANGL)=45.904 | | E(DIHE)=12.854 E(IMPR)=8.057 E(VDW )=24.508 E(ELEC)=37.564 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=7.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1715.729 E(kin)=8787.512 temperature=501.028 | | Etotal =-10503.241 grad(E)=35.805 E(BOND)=2859.172 E(ANGL)=2441.844 | | E(DIHE)=1979.233 E(IMPR)=194.197 E(VDW )=670.530 E(ELEC)=-18744.800 | | E(HARM)=0.000 E(CDIH)=20.376 E(NCS )=0.000 E(NOE )=76.207 | | 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 500 steps ----------------------- | E(kin)+E(total)=496.121 E(kin)=69.601 temperature=3.968 | | Etotal =498.164 grad(E)=0.576 E(BOND)=91.067 E(ANGL)=56.993 | | E(DIHE)=118.937 E(IMPR)=16.518 E(VDW )=124.861 E(ELEC)=309.292 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=10.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2396.620 E(kin)=8888.014 temperature=506.759 | | Etotal =-11284.634 grad(E)=34.998 E(BOND)=2806.996 E(ANGL)=2413.363 | | E(DIHE)=1918.416 E(IMPR)=202.454 E(VDW )=674.529 E(ELEC)=-19393.341 | | E(HARM)=0.000 E(CDIH)=18.017 E(NCS )=0.000 E(NOE )=74.932 | | 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)=-2333.104 E(kin)=8773.958 temperature=500.256 | | Etotal =-11107.062 grad(E)=35.205 E(BOND)=2774.200 E(ANGL)=2478.270 | | E(DIHE)=1892.471 E(IMPR)=201.716 E(VDW )=635.123 E(ELEC)=-19183.381 | | E(HARM)=0.000 E(CDIH)=20.624 E(NCS )=0.000 E(NOE )=73.915 | | 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)=32.455 E(kin)=60.744 temperature=3.463 | | Etotal =69.485 grad(E)=0.290 E(BOND)=56.882 E(ANGL)=41.754 | | E(DIHE)=10.382 E(IMPR)=3.308 E(VDW )=39.413 E(ELEC)=84.828 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=11.341 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1771.854 E(kin)=8786.280 temperature=500.958 | | Etotal =-10558.134 grad(E)=35.751 E(BOND)=2851.448 E(ANGL)=2445.156 | | E(DIHE)=1971.345 E(IMPR)=194.880 E(VDW )=667.311 E(ELEC)=-18784.671 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=75.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=505.327 E(kin)=68.953 temperature=3.931 | | Etotal =506.140 grad(E)=0.582 E(BOND)=91.816 E(ANGL)=56.755 | | E(DIHE)=116.154 E(IMPR)=15.928 E(VDW )=120.075 E(ELEC)=321.740 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=10.702 | | 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 644378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2491.625 E(kin)=8771.978 temperature=500.143 | | Etotal =-11263.604 grad(E)=35.045 E(BOND)=2805.150 E(ANGL)=2325.661 | | E(DIHE)=1901.974 E(IMPR)=206.810 E(VDW )=762.511 E(ELEC)=-19372.810 | | E(HARM)=0.000 E(CDIH)=16.156 E(NCS )=0.000 E(NOE )=90.944 | | 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)=-2532.365 E(kin)=8778.253 temperature=500.501 | | Etotal =-11310.618 grad(E)=34.994 E(BOND)=2754.204 E(ANGL)=2390.740 | | E(DIHE)=1912.813 E(IMPR)=195.985 E(VDW )=703.598 E(ELEC)=-19361.351 | | E(HARM)=0.000 E(CDIH)=19.244 E(NCS )=0.000 E(NOE )=74.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.123 E(kin)=63.394 temperature=3.614 | | Etotal =63.731 grad(E)=0.166 E(BOND)=46.841 E(ANGL)=33.447 | | E(DIHE)=7.945 E(IMPR)=6.957 E(VDW )=53.160 E(ELEC)=37.187 | | E(HARM)=0.000 E(CDIH)=3.819 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1835.230 E(kin)=8785.611 temperature=500.920 | | Etotal =-10620.841 grad(E)=35.688 E(BOND)=2843.344 E(ANGL)=2440.621 | | E(DIHE)=1966.468 E(IMPR)=194.972 E(VDW )=670.335 E(ELEC)=-18832.727 | | E(HARM)=0.000 E(CDIH)=20.302 E(NCS )=0.000 E(NOE )=75.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=527.692 E(kin)=68.543 temperature=3.908 | | Etotal =527.657 grad(E)=0.597 E(BOND)=92.913 E(ANGL)=57.202 | | E(DIHE)=112.403 E(IMPR)=15.385 E(VDW )=116.415 E(ELEC)=347.000 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=10.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2524.687 E(kin)=8736.098 temperature=498.097 | | Etotal =-11260.785 grad(E)=35.053 E(BOND)=2766.939 E(ANGL)=2450.602 | | E(DIHE)=1857.917 E(IMPR)=181.737 E(VDW )=587.493 E(ELEC)=-19202.596 | | E(HARM)=0.000 E(CDIH)=18.958 E(NCS )=0.000 E(NOE )=78.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.107 E(kin)=8771.907 temperature=500.139 | | Etotal =-11348.015 grad(E)=34.936 E(BOND)=2744.932 E(ANGL)=2409.576 | | E(DIHE)=1897.604 E(IMPR)=192.445 E(VDW )=581.666 E(ELEC)=-19260.342 | | E(HARM)=0.000 E(CDIH)=17.487 E(NCS )=0.000 E(NOE )=68.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.013 E(kin)=64.666 temperature=3.687 | | Etotal =71.387 grad(E)=0.215 E(BOND)=57.284 E(ANGL)=50.484 | | E(DIHE)=15.001 E(IMPR)=5.915 E(VDW )=50.216 E(ELEC)=53.308 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=9.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1892.221 E(kin)=8784.557 temperature=500.860 | | Etotal =-10676.777 grad(E)=35.630 E(BOND)=2835.774 E(ANGL)=2438.233 | | E(DIHE)=1961.170 E(IMPR)=194.778 E(VDW )=663.514 E(ELEC)=-18865.621 | | E(HARM)=0.000 E(CDIH)=20.086 E(NCS )=0.000 E(NOE )=75.288 | | 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 650 steps ----------------------- | E(kin)+E(total)=544.228 E(kin)=68.350 temperature=3.897 | | Etotal =543.087 grad(E)=0.611 E(BOND)=94.387 E(ANGL)=57.314 | | E(DIHE)=109.620 E(IMPR)=14.887 E(VDW )=115.162 E(ELEC)=352.632 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=10.656 | | 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 657788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2476.036 E(kin)=8771.146 temperature=500.095 | | Etotal =-11247.181 grad(E)=35.244 E(BOND)=2823.754 E(ANGL)=2355.948 | | E(DIHE)=1885.127 E(IMPR)=191.538 E(VDW )=588.344 E(ELEC)=-19183.740 | | E(HARM)=0.000 E(CDIH)=17.155 E(NCS )=0.000 E(NOE )=74.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2455.725 E(kin)=8766.279 temperature=499.818 | | Etotal =-11222.003 grad(E)=35.067 E(BOND)=2757.160 E(ANGL)=2440.416 | | E(DIHE)=1862.211 E(IMPR)=193.775 E(VDW )=575.956 E(ELEC)=-19146.473 | | E(HARM)=0.000 E(CDIH)=20.410 E(NCS )=0.000 E(NOE )=74.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.148 E(kin)=47.266 temperature=2.695 | | Etotal =50.070 grad(E)=0.269 E(BOND)=56.886 E(ANGL)=39.274 | | E(DIHE)=11.880 E(IMPR)=7.156 E(VDW )=17.375 E(ELEC)=38.471 | | E(HARM)=0.000 E(CDIH)=3.301 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 700 steps ----------------------------- | E(kin)+E(total)=-1932.471 E(kin)=8783.251 temperature=500.786 | | Etotal =-10715.722 grad(E)=35.590 E(BOND)=2830.159 E(ANGL)=2438.389 | | E(DIHE)=1954.102 E(IMPR)=194.706 E(VDW )=657.260 E(ELEC)=-18885.682 | | E(HARM)=0.000 E(CDIH)=20.109 E(NCS )=0.000 E(NOE )=75.235 | | 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 700 steps ----------------------- | E(kin)+E(total)=544.186 E(kin)=67.229 temperature=3.833 | | Etotal =542.008 grad(E)=0.610 E(BOND)=94.412 E(ANGL)=56.220 | | E(DIHE)=108.710 E(IMPR)=14.475 E(VDW )=113.336 E(ELEC)=347.570 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=10.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2417.778 E(kin)=8866.947 temperature=505.558 | | Etotal =-11284.725 grad(E)=34.828 E(BOND)=2748.356 E(ANGL)=2365.529 | | E(DIHE)=1853.419 E(IMPR)=179.001 E(VDW )=643.064 E(ELEC)=-19166.216 | | E(HARM)=0.000 E(CDIH)=19.838 E(NCS )=0.000 E(NOE )=72.284 | | 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)=-2487.361 E(kin)=8762.967 temperature=499.629 | | Etotal =-11250.328 grad(E)=35.063 E(BOND)=2765.825 E(ANGL)=2389.001 | | E(DIHE)=1869.815 E(IMPR)=196.099 E(VDW )=628.905 E(ELEC)=-19198.580 | | E(HARM)=0.000 E(CDIH)=19.851 E(NCS )=0.000 E(NOE )=78.756 | | 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)=62.258 E(kin)=62.378 temperature=3.557 | | Etotal =85.000 grad(E)=0.154 E(BOND)=51.822 E(ANGL)=31.604 | | E(DIHE)=8.603 E(IMPR)=6.499 E(VDW )=34.473 E(ELEC)=63.547 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=13.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1969.464 E(kin)=8781.899 temperature=500.708 | | Etotal =-10751.362 grad(E)=35.554 E(BOND)=2825.870 E(ANGL)=2435.096 | | E(DIHE)=1948.483 E(IMPR)=194.799 E(VDW )=655.370 E(ELEC)=-18906.541 | | E(HARM)=0.000 E(CDIH)=20.092 E(NCS )=0.000 E(NOE )=75.470 | | 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 750 steps ----------------------- | E(kin)+E(total)=543.886 E(kin)=67.108 temperature=3.826 | | Etotal =540.789 grad(E)=0.606 E(BOND)=93.573 E(ANGL)=56.288 | | E(DIHE)=107.131 E(IMPR)=14.089 E(VDW )=110.081 E(ELEC)=345.126 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=10.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2665.536 E(kin)=8739.164 temperature=498.272 | | Etotal =-11404.700 grad(E)=34.648 E(BOND)=2772.474 E(ANGL)=2430.997 | | E(DIHE)=1905.945 E(IMPR)=191.474 E(VDW )=512.250 E(ELEC)=-19305.605 | | E(HARM)=0.000 E(CDIH)=17.125 E(NCS )=0.000 E(NOE )=70.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2581.163 E(kin)=8797.278 temperature=501.585 | | Etotal =-11378.441 grad(E)=34.976 E(BOND)=2751.913 E(ANGL)=2404.917 | | E(DIHE)=1875.322 E(IMPR)=183.473 E(VDW )=562.861 E(ELEC)=-19250.238 | | E(HARM)=0.000 E(CDIH)=18.607 E(NCS )=0.000 E(NOE )=74.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.846 E(kin)=49.703 temperature=2.834 | | Etotal =75.249 grad(E)=0.323 E(BOND)=49.136 E(ANGL)=37.949 | | E(DIHE)=13.330 E(IMPR)=9.519 E(VDW )=36.626 E(ELEC)=59.401 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=5.823 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2007.695 E(kin)=8782.860 temperature=500.763 | | Etotal =-10790.555 grad(E)=35.518 E(BOND)=2821.247 E(ANGL)=2433.210 | | E(DIHE)=1943.910 E(IMPR)=194.091 E(VDW )=649.588 E(ELEC)=-18928.023 | | E(HARM)=0.000 E(CDIH)=19.999 E(NCS )=0.000 E(NOE )=75.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=547.373 E(kin)=66.259 temperature=3.778 | | Etotal =545.499 grad(E)=0.608 E(BOND)=93.167 E(ANGL)=55.801 | | E(DIHE)=105.283 E(IMPR)=14.116 E(VDW )=109.297 E(ELEC)=344.688 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=10.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2492.921 E(kin)=8779.821 temperature=500.590 | | Etotal =-11272.743 grad(E)=35.032 E(BOND)=2794.625 E(ANGL)=2401.655 | | E(DIHE)=1872.436 E(IMPR)=200.748 E(VDW )=424.187 E(ELEC)=-19050.053 | | E(HARM)=0.000 E(CDIH)=20.031 E(NCS )=0.000 E(NOE )=63.629 | | 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)=-2548.172 E(kin)=8749.626 temperature=498.868 | | Etotal =-11297.798 grad(E)=35.067 E(BOND)=2752.971 E(ANGL)=2411.376 | | E(DIHE)=1873.976 E(IMPR)=196.224 E(VDW )=503.886 E(ELEC)=-19127.029 | | E(HARM)=0.000 E(CDIH)=23.359 E(NCS )=0.000 E(NOE )=67.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.801 E(kin)=30.554 temperature=1.742 | | Etotal =38.053 grad(E)=0.170 E(BOND)=38.993 E(ANGL)=32.766 | | E(DIHE)=12.745 E(IMPR)=4.275 E(VDW )=46.556 E(ELEC)=84.958 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=5.076 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-2039.488 E(kin)=8780.905 temperature=500.652 | | Etotal =-10820.393 grad(E)=35.492 E(BOND)=2817.231 E(ANGL)=2431.926 | | E(DIHE)=1939.796 E(IMPR)=194.217 E(VDW )=641.017 E(ELEC)=-18939.729 | | E(HARM)=0.000 E(CDIH)=20.197 E(NCS )=0.000 E(NOE )=74.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=546.135 E(kin)=65.177 temperature=3.716 | | Etotal =542.581 grad(E)=0.601 E(BOND)=92.288 E(ANGL)=54.956 | | E(DIHE)=103.502 E(IMPR)=13.743 E(VDW )=112.009 E(ELEC)=338.287 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=10.379 | | 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 674590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2444.670 E(kin)=8746.444 temperature=498.687 | | Etotal =-11191.114 grad(E)=35.202 E(BOND)=2742.166 E(ANGL)=2455.896 | | E(DIHE)=1875.491 E(IMPR)=189.969 E(VDW )=360.098 E(ELEC)=-18900.736 | | E(HARM)=0.000 E(CDIH)=18.948 E(NCS )=0.000 E(NOE )=67.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2511.945 E(kin)=8762.856 temperature=499.623 | | Etotal =-11274.801 grad(E)=35.164 E(BOND)=2753.628 E(ANGL)=2383.711 | | E(DIHE)=1881.830 E(IMPR)=188.023 E(VDW )=456.645 E(ELEC)=-19031.826 | | E(HARM)=0.000 E(CDIH)=20.555 E(NCS )=0.000 E(NOE )=72.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.936 E(kin)=45.166 temperature=2.575 | | Etotal =55.277 grad(E)=0.207 E(BOND)=40.619 E(ANGL)=45.694 | | E(DIHE)=12.187 E(IMPR)=8.012 E(VDW )=33.085 E(ELEC)=56.946 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=7.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2065.735 E(kin)=8779.902 temperature=500.595 | | Etotal =-10845.637 grad(E)=35.474 E(BOND)=2813.698 E(ANGL)=2429.247 | | E(DIHE)=1936.576 E(IMPR)=193.873 E(VDW )=630.774 E(ELEC)=-18944.845 | | E(HARM)=0.000 E(CDIH)=20.217 E(NCS )=0.000 E(NOE )=74.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=541.703 E(kin)=64.362 temperature=3.670 | | Etotal =537.627 grad(E)=0.591 E(BOND)=91.366 E(ANGL)=55.591 | | E(DIHE)=101.499 E(IMPR)=13.563 E(VDW )=117.019 E(ELEC)=329.705 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=10.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2558.194 E(kin)=8810.620 temperature=502.346 | | Etotal =-11368.814 grad(E)=35.215 E(BOND)=2688.036 E(ANGL)=2359.063 | | E(DIHE)=1857.326 E(IMPR)=185.320 E(VDW )=372.262 E(ELEC)=-18928.135 | | E(HARM)=0.000 E(CDIH)=27.861 E(NCS )=0.000 E(NOE )=69.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2518.088 E(kin)=8785.742 temperature=500.928 | | Etotal =-11303.829 grad(E)=35.182 E(BOND)=2750.805 E(ANGL)=2358.217 | | E(DIHE)=1861.369 E(IMPR)=190.335 E(VDW )=390.641 E(ELEC)=-18947.373 | | E(HARM)=0.000 E(CDIH)=20.099 E(NCS )=0.000 E(NOE )=72.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.029 E(kin)=43.111 temperature=2.458 | | Etotal =55.997 grad(E)=0.240 E(BOND)=43.548 E(ANGL)=34.774 | | E(DIHE)=9.794 E(IMPR)=6.469 E(VDW )=28.036 E(ELEC)=38.921 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=5.643 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2089.543 E(kin)=8780.210 temperature=500.612 | | Etotal =-10869.753 grad(E)=35.458 E(BOND)=2810.387 E(ANGL)=2425.509 | | E(DIHE)=1932.618 E(IMPR)=193.686 E(VDW )=618.136 E(ELEC)=-18944.978 | | E(HARM)=0.000 E(CDIH)=20.210 E(NCS )=0.000 E(NOE )=74.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=536.947 E(kin)=63.435 temperature=3.617 | | Etotal =533.351 grad(E)=0.581 E(BOND)=90.584 E(ANGL)=56.946 | | E(DIHE)=100.235 E(IMPR)=13.308 E(VDW )=126.052 E(ELEC)=321.036 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=10.067 | | 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 678707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2668.725 E(kin)=8809.904 temperature=502.305 | | Etotal =-11478.629 grad(E)=35.000 E(BOND)=2665.332 E(ANGL)=2353.973 | | E(DIHE)=1849.492 E(IMPR)=196.038 E(VDW )=445.352 E(ELEC)=-19081.305 | | E(HARM)=0.000 E(CDIH)=16.093 E(NCS )=0.000 E(NOE )=76.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2621.929 E(kin)=8783.666 temperature=500.809 | | Etotal =-11405.594 grad(E)=35.019 E(BOND)=2732.143 E(ANGL)=2360.953 | | E(DIHE)=1856.074 E(IMPR)=190.814 E(VDW )=416.846 E(ELEC)=-19056.859 | | E(HARM)=0.000 E(CDIH)=19.459 E(NCS )=0.000 E(NOE )=74.977 | | 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)=30.593 E(kin)=48.577 temperature=2.770 | | Etotal =54.273 grad(E)=0.244 E(BOND)=31.618 E(ANGL)=34.824 | | E(DIHE)=8.114 E(IMPR)=8.317 E(VDW )=27.192 E(ELEC)=54.431 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=9.869 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2116.162 E(kin)=8780.382 temperature=500.622 | | Etotal =-10896.545 grad(E)=35.436 E(BOND)=2806.475 E(ANGL)=2422.281 | | E(DIHE)=1928.791 E(IMPR)=193.543 E(VDW )=608.071 E(ELEC)=-18950.572 | | E(HARM)=0.000 E(CDIH)=20.173 E(NCS )=0.000 E(NOE )=74.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=536.103 E(kin)=62.780 temperature=3.579 | | Etotal =532.941 grad(E)=0.577 E(BOND)=90.199 E(ANGL)=57.787 | | E(DIHE)=99.127 E(IMPR)=13.119 E(VDW )=130.600 E(ELEC)=314.092 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=10.058 | | 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 679525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2629.405 E(kin)=8719.539 temperature=497.153 | | Etotal =-11348.944 grad(E)=34.938 E(BOND)=2684.302 E(ANGL)=2373.530 | | E(DIHE)=1864.707 E(IMPR)=191.665 E(VDW )=365.285 E(ELEC)=-18903.976 | | E(HARM)=0.000 E(CDIH)=12.929 E(NCS )=0.000 E(NOE )=62.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2662.246 E(kin)=8762.044 temperature=499.576 | | Etotal =-11424.289 grad(E)=34.960 E(BOND)=2731.177 E(ANGL)=2337.508 | | E(DIHE)=1848.544 E(IMPR)=194.636 E(VDW )=383.537 E(ELEC)=-19017.353 | | E(HARM)=0.000 E(CDIH)=20.691 E(NCS )=0.000 E(NOE )=76.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.613 E(kin)=36.850 temperature=2.101 | | Etotal =49.003 grad(E)=0.216 E(BOND)=42.775 E(ANGL)=33.656 | | E(DIHE)=12.946 E(IMPR)=5.757 E(VDW )=36.534 E(ELEC)=83.526 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=10.792 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2142.166 E(kin)=8779.509 temperature=500.572 | | Etotal =-10921.676 grad(E)=35.414 E(BOND)=2802.890 E(ANGL)=2418.244 | | E(DIHE)=1924.969 E(IMPR)=193.595 E(VDW )=597.379 E(ELEC)=-18953.752 | | E(HARM)=0.000 E(CDIH)=20.197 E(NCS )=0.000 E(NOE )=74.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=535.994 E(kin)=61.916 temperature=3.530 | | Etotal =532.209 grad(E)=0.574 E(BOND)=89.960 E(ANGL)=59.667 | | E(DIHE)=98.277 E(IMPR)=12.866 E(VDW )=136.360 E(ELEC)=307.393 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=10.106 | | 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 680557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2549.368 E(kin)=8814.584 temperature=502.572 | | Etotal =-11363.952 grad(E)=34.755 E(BOND)=2715.600 E(ANGL)=2399.212 | | E(DIHE)=1834.738 E(IMPR)=201.148 E(VDW )=386.037 E(ELEC)=-18983.661 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=62.228 | | 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)=-2546.533 E(kin)=8761.470 temperature=499.544 | | Etotal =-11308.003 grad(E)=35.060 E(BOND)=2747.658 E(ANGL)=2369.742 | | E(DIHE)=1856.012 E(IMPR)=199.901 E(VDW )=375.947 E(ELEC)=-18946.143 | | E(HARM)=0.000 E(CDIH)=19.849 E(NCS )=0.000 E(NOE )=69.031 | | 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)=23.328 E(kin)=38.375 temperature=2.188 | | Etotal =34.034 grad(E)=0.166 E(BOND)=40.550 E(ANGL)=34.245 | | E(DIHE)=8.669 E(IMPR)=6.304 E(VDW )=12.174 E(ELEC)=55.144 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=10.153 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2160.547 E(kin)=8778.689 temperature=500.525 | | Etotal =-10939.236 grad(E)=35.397 E(BOND)=2800.379 E(ANGL)=2416.040 | | E(DIHE)=1921.835 E(IMPR)=193.881 E(VDW )=587.314 E(ELEC)=-18953.407 | | E(HARM)=0.000 E(CDIH)=20.182 E(NCS )=0.000 E(NOE )=74.540 | | 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 1100 steps ----------------------- | E(kin)+E(total)=530.424 E(kin)=61.159 temperature=3.487 | | Etotal =526.213 grad(E)=0.567 E(BOND)=89.062 E(ANGL)=59.613 | | E(DIHE)=97.103 E(IMPR)=12.710 E(VDW )=141.007 E(ELEC)=300.560 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=10.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2663.636 E(kin)=8717.965 temperature=497.063 | | Etotal =-11381.601 grad(E)=35.070 E(BOND)=2735.775 E(ANGL)=2345.268 | | E(DIHE)=1890.008 E(IMPR)=189.791 E(VDW )=505.993 E(ELEC)=-19128.406 | | E(HARM)=0.000 E(CDIH)=25.590 E(NCS )=0.000 E(NOE )=54.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.870 E(kin)=8781.491 temperature=500.685 | | Etotal =-11372.361 grad(E)=35.068 E(BOND)=2757.753 E(ANGL)=2369.947 | | E(DIHE)=1859.512 E(IMPR)=185.269 E(VDW )=424.042 E(ELEC)=-19063.734 | | E(HARM)=0.000 E(CDIH)=20.723 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)=41.503 E(kin)=43.524 temperature=2.482 | | Etotal =60.486 grad(E)=0.235 E(BOND)=41.638 E(ANGL)=36.716 | | E(DIHE)=16.528 E(IMPR)=6.927 E(VDW )=24.690 E(ELEC)=53.772 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=8.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2179.256 E(kin)=8778.811 temperature=500.532 | | Etotal =-10958.067 grad(E)=35.383 E(BOND)=2798.526 E(ANGL)=2414.036 | | E(DIHE)=1919.125 E(IMPR)=193.507 E(VDW )=580.215 E(ELEC)=-18958.203 | | E(HARM)=0.000 E(CDIH)=20.205 E(NCS )=0.000 E(NOE )=74.522 | | 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 1150 steps ----------------------- | E(kin)+E(total)=526.207 E(kin)=60.502 temperature=3.450 | | Etotal =522.323 grad(E)=0.561 E(BOND)=87.966 E(ANGL)=59.550 | | E(DIHE)=95.878 E(IMPR)=12.637 E(VDW )=141.964 E(ELEC)=295.026 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=10.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2640.673 E(kin)=8804.711 temperature=502.009 | | Etotal =-11445.384 grad(E)=34.897 E(BOND)=2701.780 E(ANGL)=2393.900 | | E(DIHE)=1855.942 E(IMPR)=190.338 E(VDW )=322.364 E(ELEC)=-19000.475 | | E(HARM)=0.000 E(CDIH)=17.460 E(NCS )=0.000 E(NOE )=73.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.914 E(kin)=8769.302 temperature=499.990 | | Etotal =-11403.216 grad(E)=35.077 E(BOND)=2749.572 E(ANGL)=2336.418 | | E(DIHE)=1874.480 E(IMPR)=190.163 E(VDW )=408.589 E(ELEC)=-19046.555 | | E(HARM)=0.000 E(CDIH)=20.766 E(NCS )=0.000 E(NOE )=63.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.804 E(kin)=51.762 temperature=2.951 | | Etotal =61.281 grad(E)=0.166 E(BOND)=46.196 E(ANGL)=27.191 | | E(DIHE)=9.501 E(IMPR)=2.187 E(VDW )=72.685 E(ELEC)=51.026 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=8.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2198.201 E(kin)=8778.415 temperature=500.510 | | Etotal =-10976.615 grad(E)=35.370 E(BOND)=2796.486 E(ANGL)=2410.802 | | E(DIHE)=1917.265 E(IMPR)=193.368 E(VDW )=573.064 E(ELEC)=-18961.885 | | E(HARM)=0.000 E(CDIH)=20.228 E(NCS )=0.000 E(NOE )=74.057 | | 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 1200 steps ----------------------- | E(kin)+E(total)=523.144 E(kin)=60.193 temperature=3.432 | | Etotal =519.156 grad(E)=0.553 E(BOND)=87.180 E(ANGL)=60.579 | | E(DIHE)=94.302 E(IMPR)=12.397 E(VDW )=143.911 E(ELEC)=289.541 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=10.307 | | 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 685595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2582.318 E(kin)=8692.081 temperature=495.587 | | Etotal =-11274.399 grad(E)=35.340 E(BOND)=2775.563 E(ANGL)=2357.498 | | E(DIHE)=1882.097 E(IMPR)=203.955 E(VDW )=318.291 E(ELEC)=-18916.809 | | E(HARM)=0.000 E(CDIH)=26.904 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2628.941 E(kin)=8760.113 temperature=499.466 | | Etotal =-11389.054 grad(E)=35.046 E(BOND)=2744.797 E(ANGL)=2359.541 | | E(DIHE)=1858.883 E(IMPR)=192.599 E(VDW )=320.930 E(ELEC)=-18964.797 | | E(HARM)=0.000 E(CDIH)=20.283 E(NCS )=0.000 E(NOE )=78.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.989 E(kin)=44.819 temperature=2.555 | | Etotal =52.319 grad(E)=0.162 E(BOND)=37.931 E(ANGL)=26.544 | | E(DIHE)=10.763 E(IMPR)=6.705 E(VDW )=53.537 E(ELEC)=65.642 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=11.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2215.430 E(kin)=8777.683 temperature=500.468 | | Etotal =-10993.113 grad(E)=35.357 E(BOND)=2794.418 E(ANGL)=2408.751 | | E(DIHE)=1914.930 E(IMPR)=193.337 E(VDW )=562.979 E(ELEC)=-18962.001 | | E(HARM)=0.000 E(CDIH)=20.231 E(NCS )=0.000 E(NOE )=74.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=519.506 E(kin)=59.762 temperature=3.407 | | Etotal =515.154 grad(E)=0.547 E(BOND)=86.351 E(ANGL)=60.432 | | E(DIHE)=93.127 E(IMPR)=12.221 E(VDW )=149.792 E(ELEC)=283.995 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=10.381 | | 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 686383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2503.371 E(kin)=8826.843 temperature=503.271 | | Etotal =-11330.214 grad(E)=34.968 E(BOND)=2714.386 E(ANGL)=2454.815 | | E(DIHE)=1819.185 E(IMPR)=202.155 E(VDW )=362.580 E(ELEC)=-18973.974 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=74.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2507.319 E(kin)=8762.626 temperature=499.610 | | Etotal =-11269.945 grad(E)=35.139 E(BOND)=2754.387 E(ANGL)=2407.213 | | E(DIHE)=1846.661 E(IMPR)=196.149 E(VDW )=373.542 E(ELEC)=-18935.407 | | E(HARM)=0.000 E(CDIH)=22.582 E(NCS )=0.000 E(NOE )=64.927 | | 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)=45.793 E(kin)=46.393 temperature=2.645 | | Etotal =58.071 grad(E)=0.191 E(BOND)=35.436 E(ANGL)=49.555 | | E(DIHE)=14.966 E(IMPR)=4.788 E(VDW )=23.493 E(ELEC)=32.922 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=5.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2226.657 E(kin)=8777.104 temperature=500.435 | | Etotal =-11003.760 grad(E)=35.349 E(BOND)=2792.879 E(ANGL)=2408.692 | | E(DIHE)=1912.304 E(IMPR)=193.445 E(VDW )=555.693 E(ELEC)=-18960.978 | | E(HARM)=0.000 E(CDIH)=20.321 E(NCS )=0.000 E(NOE )=73.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=512.579 E(kin)=59.374 temperature=3.385 | | Etotal =508.075 grad(E)=0.539 E(BOND)=85.307 E(ANGL)=60.051 | | E(DIHE)=92.304 E(IMPR)=12.033 E(VDW )=151.404 E(ELEC)=278.602 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=10.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2702.397 E(kin)=8807.549 temperature=502.171 | | Etotal =-11509.946 grad(E)=34.669 E(BOND)=2752.786 E(ANGL)=2385.958 | | E(DIHE)=1873.285 E(IMPR)=187.171 E(VDW )=404.506 E(ELEC)=-19190.458 | | E(HARM)=0.000 E(CDIH)=9.904 E(NCS )=0.000 E(NOE )=66.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.169 E(kin)=8792.738 temperature=501.326 | | Etotal =-11395.907 grad(E)=35.057 E(BOND)=2739.649 E(ANGL)=2402.218 | | E(DIHE)=1853.944 E(IMPR)=189.964 E(VDW )=409.560 E(ELEC)=-19085.209 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=74.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.756 E(kin)=41.782 temperature=2.382 | | Etotal =71.159 grad(E)=0.285 E(BOND)=46.105 E(ANGL)=43.945 | | E(DIHE)=12.076 E(IMPR)=5.981 E(VDW )=24.579 E(ELEC)=47.509 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=7.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2240.602 E(kin)=8777.683 temperature=500.468 | | Etotal =-11018.284 grad(E)=35.338 E(BOND)=2790.907 E(ANGL)=2408.452 | | E(DIHE)=1910.143 E(IMPR)=193.316 E(VDW )=550.280 E(ELEC)=-18965.579 | | E(HARM)=0.000 E(CDIH)=20.294 E(NCS )=0.000 E(NOE )=73.903 | | 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 1350 steps ----------------------- | E(kin)+E(total)=508.120 E(kin)=58.890 temperature=3.358 | | Etotal =504.234 grad(E)=0.535 E(BOND)=84.779 E(ANGL)=59.545 | | E(DIHE)=91.276 E(IMPR)=11.882 E(VDW )=151.189 E(ELEC)=274.551 | | E(HARM)=0.000 E(CDIH)=5.044 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 | ------------------------------------------------------------------------------- NBONDS: found 686568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2677.573 E(kin)=8765.600 temperature=499.779 | | Etotal =-11443.173 grad(E)=34.881 E(BOND)=2801.175 E(ANGL)=2339.511 | | E(DIHE)=1853.315 E(IMPR)=188.149 E(VDW )=396.197 E(ELEC)=-19125.244 | | E(HARM)=0.000 E(CDIH)=21.821 E(NCS )=0.000 E(NOE )=81.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2684.680 E(kin)=8766.468 temperature=499.829 | | Etotal =-11451.148 grad(E)=34.970 E(BOND)=2728.096 E(ANGL)=2369.500 | | E(DIHE)=1864.788 E(IMPR)=191.252 E(VDW )=434.198 E(ELEC)=-19124.883 | | E(HARM)=0.000 E(CDIH)=17.204 E(NCS )=0.000 E(NOE )=68.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.431 E(kin)=54.183 temperature=3.089 | | Etotal =61.574 grad(E)=0.378 E(BOND)=43.727 E(ANGL)=38.205 | | E(DIHE)=7.911 E(IMPR)=3.423 E(VDW )=32.622 E(ELEC)=43.521 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=7.670 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2256.461 E(kin)=8777.282 temperature=500.445 | | Etotal =-11033.744 grad(E)=35.325 E(BOND)=2788.664 E(ANGL)=2407.061 | | E(DIHE)=1908.523 E(IMPR)=193.242 E(VDW )=546.135 E(ELEC)=-18971.269 | | E(HARM)=0.000 E(CDIH)=20.184 E(NCS )=0.000 E(NOE )=73.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=505.755 E(kin)=58.766 temperature=3.351 | | Etotal =501.757 grad(E)=0.534 E(BOND)=84.468 E(ANGL)=59.358 | | E(DIHE)=90.038 E(IMPR)=11.692 E(VDW )=150.146 E(ELEC)=271.344 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=10.246 | | 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 685799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2564.227 E(kin)=8781.431 temperature=500.682 | | Etotal =-11345.658 grad(E)=34.861 E(BOND)=2727.229 E(ANGL)=2385.536 | | E(DIHE)=1839.609 E(IMPR)=199.215 E(VDW )=356.262 E(ELEC)=-18929.160 | | E(HARM)=0.000 E(CDIH)=17.207 E(NCS )=0.000 E(NOE )=58.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.849 E(kin)=8755.430 temperature=499.199 | | Etotal =-11408.279 grad(E)=34.957 E(BOND)=2728.596 E(ANGL)=2382.935 | | E(DIHE)=1845.308 E(IMPR)=195.975 E(VDW )=368.278 E(ELEC)=-19023.128 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=76.471 | | 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)=31.565 E(kin)=46.131 temperature=2.630 | | Etotal =59.716 grad(E)=0.132 E(BOND)=34.298 E(ANGL)=38.010 | | E(DIHE)=12.912 E(IMPR)=5.220 E(VDW )=45.543 E(ELEC)=74.573 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=12.674 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2270.130 E(kin)=8776.529 temperature=500.402 | | Etotal =-11046.659 grad(E)=35.312 E(BOND)=2786.593 E(ANGL)=2406.229 | | E(DIHE)=1906.343 E(IMPR)=193.337 E(VDW )=540.002 E(ELEC)=-18973.057 | | E(HARM)=0.000 E(CDIH)=20.084 E(NCS )=0.000 E(NOE )=73.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=502.228 E(kin)=58.511 temperature=3.336 | | Etotal =497.867 grad(E)=0.530 E(BOND)=83.962 E(ANGL)=58.916 | | E(DIHE)=89.253 E(IMPR)=11.540 E(VDW )=151.298 E(ELEC)=267.152 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=10.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2651.686 E(kin)=8813.000 temperature=502.482 | | Etotal =-11464.686 grad(E)=34.642 E(BOND)=2749.017 E(ANGL)=2307.232 | | E(DIHE)=1843.640 E(IMPR)=191.285 E(VDW )=380.903 E(ELEC)=-19028.457 | | E(HARM)=0.000 E(CDIH)=19.178 E(NCS )=0.000 E(NOE )=72.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.503 E(kin)=8781.380 temperature=500.679 | | Etotal =-11393.884 grad(E)=34.982 E(BOND)=2729.326 E(ANGL)=2370.994 | | E(DIHE)=1837.735 E(IMPR)=190.743 E(VDW )=348.349 E(ELEC)=-18960.312 | | E(HARM)=0.000 E(CDIH)=15.644 E(NCS )=0.000 E(NOE )=73.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.588 E(kin)=40.691 temperature=2.320 | | Etotal =46.536 grad(E)=0.202 E(BOND)=38.046 E(ANGL)=20.737 | | E(DIHE)=8.496 E(IMPR)=5.176 E(VDW )=37.148 E(ELEC)=43.519 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=8.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2281.542 E(kin)=8776.690 temperature=500.411 | | Etotal =-11058.233 grad(E)=35.301 E(BOND)=2784.684 E(ANGL)=2405.055 | | E(DIHE)=1904.056 E(IMPR)=193.250 E(VDW )=533.613 E(ELEC)=-18972.632 | | E(HARM)=0.000 E(CDIH)=19.936 E(NCS )=0.000 E(NOE )=73.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=497.626 E(kin)=58.012 temperature=3.308 | | Etotal =493.524 grad(E)=0.526 E(BOND)=83.478 E(ANGL)=58.393 | | E(DIHE)=88.627 E(IMPR)=11.395 E(VDW )=152.832 E(ELEC)=262.792 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=10.295 | | 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 684633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2496.854 E(kin)=8802.790 temperature=501.900 | | Etotal =-11299.644 grad(E)=34.869 E(BOND)=2728.726 E(ANGL)=2399.523 | | E(DIHE)=1861.987 E(IMPR)=189.283 E(VDW )=290.322 E(ELEC)=-18872.989 | | E(HARM)=0.000 E(CDIH)=24.420 E(NCS )=0.000 E(NOE )=79.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2574.260 E(kin)=8749.948 temperature=498.887 | | Etotal =-11324.208 grad(E)=35.093 E(BOND)=2745.604 E(ANGL)=2393.546 | | E(DIHE)=1864.144 E(IMPR)=188.683 E(VDW )=307.699 E(ELEC)=-18907.905 | | E(HARM)=0.000 E(CDIH)=18.938 E(NCS )=0.000 E(NOE )=65.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.870 E(kin)=39.080 temperature=2.228 | | Etotal =61.324 grad(E)=0.215 E(BOND)=41.468 E(ANGL)=39.568 | | E(DIHE)=5.237 E(IMPR)=6.693 E(VDW )=44.009 E(ELEC)=60.428 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=8.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2290.985 E(kin)=8775.828 temperature=500.362 | | Etotal =-11066.813 grad(E)=35.295 E(BOND)=2783.423 E(ANGL)=2404.683 | | E(DIHE)=1902.768 E(IMPR)=193.103 E(VDW )=526.326 E(ELEC)=-18970.544 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=73.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=492.340 E(kin)=57.693 temperature=3.289 | | Etotal =487.892 grad(E)=0.520 E(BOND)=82.746 E(ANGL)=57.917 | | E(DIHE)=87.475 E(IMPR)=11.303 E(VDW )=155.756 E(ELEC)=258.999 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=10.359 | | 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 684812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2548.491 E(kin)=8819.416 temperature=502.847 | | Etotal =-11367.907 grad(E)=34.814 E(BOND)=2744.512 E(ANGL)=2353.569 | | E(DIHE)=1829.181 E(IMPR)=176.088 E(VDW )=267.174 E(ELEC)=-18818.865 | | E(HARM)=0.000 E(CDIH)=24.710 E(NCS )=0.000 E(NOE )=55.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2553.868 E(kin)=8776.324 temperature=500.391 | | Etotal =-11330.192 grad(E)=35.179 E(BOND)=2750.046 E(ANGL)=2391.232 | | E(DIHE)=1849.238 E(IMPR)=187.348 E(VDW )=318.635 E(ELEC)=-18922.162 | | E(HARM)=0.000 E(CDIH)=20.473 E(NCS )=0.000 E(NOE )=74.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.984 E(kin)=58.943 temperature=3.361 | | Etotal =69.982 grad(E)=0.260 E(BOND)=47.253 E(ANGL)=32.211 | | E(DIHE)=13.196 E(IMPR)=6.655 E(VDW )=52.638 E(ELEC)=80.911 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=7.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2299.200 E(kin)=8775.843 temperature=500.363 | | Etotal =-11075.043 grad(E)=35.291 E(BOND)=2782.380 E(ANGL)=2404.263 | | E(DIHE)=1901.096 E(IMPR)=192.923 E(VDW )=519.835 E(ELEC)=-18969.032 | | E(HARM)=0.000 E(CDIH)=19.921 E(NCS )=0.000 E(NOE )=73.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=486.817 E(kin)=57.732 temperature=3.292 | | Etotal =482.549 grad(E)=0.514 E(BOND)=82.076 E(ANGL)=57.336 | | E(DIHE)=86.631 E(IMPR)=11.232 E(VDW )=157.779 E(ELEC)=255.460 | | E(HARM)=0.000 E(CDIH)=5.119 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 | ------------------------------------------------------------------------------- NBONDS: found 685294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2538.863 E(kin)=8755.509 temperature=499.204 | | Etotal =-11294.372 grad(E)=35.204 E(BOND)=2716.741 E(ANGL)=2404.483 | | E(DIHE)=1852.289 E(IMPR)=177.823 E(VDW )=386.105 E(ELEC)=-18914.646 | | E(HARM)=0.000 E(CDIH)=15.049 E(NCS )=0.000 E(NOE )=67.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2524.487 E(kin)=8767.788 temperature=499.904 | | Etotal =-11292.275 grad(E)=35.187 E(BOND)=2746.454 E(ANGL)=2389.864 | | E(DIHE)=1843.653 E(IMPR)=180.663 E(VDW )=299.858 E(ELEC)=-18837.300 | | E(HARM)=0.000 E(CDIH)=20.270 E(NCS )=0.000 E(NOE )=64.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.065 E(kin)=51.299 temperature=2.925 | | Etotal =59.335 grad(E)=0.343 E(BOND)=57.038 E(ANGL)=36.419 | | E(DIHE)=6.886 E(IMPR)=2.881 E(VDW )=51.491 E(ELEC)=86.245 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2306.027 E(kin)=8775.599 temperature=500.349 | | Etotal =-11081.626 grad(E)=35.288 E(BOND)=2781.291 E(ANGL)=2403.827 | | E(DIHE)=1899.355 E(IMPR)=192.552 E(VDW )=513.169 E(ELEC)=-18965.040 | | E(HARM)=0.000 E(CDIH)=19.932 E(NCS )=0.000 E(NOE )=73.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=480.967 E(kin)=57.564 temperature=3.282 | | Etotal =476.750 grad(E)=0.510 E(BOND)=81.663 E(ANGL)=56.869 | | E(DIHE)=85.883 E(IMPR)=11.269 E(VDW )=160.132 E(ELEC)=253.017 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=10.336 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2530.275 E(kin)=8782.874 temperature=500.764 | | Etotal =-11313.149 grad(E)=35.549 E(BOND)=2739.226 E(ANGL)=2438.136 | | E(DIHE)=1858.283 E(IMPR)=198.677 E(VDW )=403.294 E(ELEC)=-19050.908 | | E(HARM)=0.000 E(CDIH)=26.645 E(NCS )=0.000 E(NOE )=73.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.655 E(kin)=8770.285 temperature=500.046 | | Etotal =-11285.940 grad(E)=35.243 E(BOND)=2748.163 E(ANGL)=2391.172 | | E(DIHE)=1852.163 E(IMPR)=177.356 E(VDW )=379.733 E(ELEC)=-18924.789 | | E(HARM)=0.000 E(CDIH)=18.848 E(NCS )=0.000 E(NOE )=71.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.992 E(kin)=36.778 temperature=2.097 | | Etotal =40.278 grad(E)=0.239 E(BOND)=41.655 E(ANGL)=43.782 | | E(DIHE)=6.015 E(IMPR)=8.532 E(VDW )=16.144 E(ELEC)=72.821 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=6.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2312.192 E(kin)=8775.443 temperature=500.340 | | Etotal =-11087.635 grad(E)=35.286 E(BOND)=2780.317 E(ANGL)=2403.454 | | E(DIHE)=1897.967 E(IMPR)=192.105 E(VDW )=509.245 E(ELEC)=-18963.857 | | E(HARM)=0.000 E(CDIH)=19.900 E(NCS )=0.000 E(NOE )=73.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=475.172 E(kin)=57.068 temperature=3.254 | | Etotal =471.004 grad(E)=0.504 E(BOND)=80.963 E(ANGL)=56.568 | | E(DIHE)=84.992 E(IMPR)=11.489 E(VDW )=159.386 E(ELEC)=249.673 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=10.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2625.519 E(kin)=8750.868 temperature=498.939 | | Etotal =-11376.387 grad(E)=35.165 E(BOND)=2669.224 E(ANGL)=2410.809 | | E(DIHE)=1848.541 E(IMPR)=201.325 E(VDW )=413.395 E(ELEC)=-18995.219 | | E(HARM)=0.000 E(CDIH)=13.028 E(NCS )=0.000 E(NOE )=62.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2634.397 E(kin)=8780.268 temperature=500.615 | | Etotal =-11414.665 grad(E)=35.124 E(BOND)=2743.213 E(ANGL)=2419.536 | | E(DIHE)=1849.432 E(IMPR)=193.924 E(VDW )=508.691 E(ELEC)=-19220.623 | | E(HARM)=0.000 E(CDIH)=19.383 E(NCS )=0.000 E(NOE )=71.779 | | 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)=31.009 E(kin)=50.192 temperature=2.862 | | Etotal =46.261 grad(E)=0.288 E(BOND)=48.027 E(ANGL)=26.608 | | E(DIHE)=9.603 E(IMPR)=7.060 E(VDW )=60.699 E(ELEC)=84.807 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=6.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2321.398 E(kin)=8775.581 temperature=500.348 | | Etotal =-11096.979 grad(E)=35.282 E(BOND)=2779.257 E(ANGL)=2403.914 | | E(DIHE)=1896.580 E(IMPR)=192.157 E(VDW )=509.229 E(ELEC)=-18971.193 | | E(HARM)=0.000 E(CDIH)=19.885 E(NCS )=0.000 E(NOE )=73.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=471.430 E(kin)=56.889 temperature=3.244 | | Etotal =467.478 grad(E)=0.500 E(BOND)=80.448 E(ANGL)=55.999 | | E(DIHE)=84.174 E(IMPR)=11.390 E(VDW )=157.427 E(ELEC)=250.182 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=10.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2466.348 E(kin)=8768.886 temperature=499.966 | | Etotal =-11235.234 grad(E)=35.375 E(BOND)=2715.142 E(ANGL)=2437.350 | | E(DIHE)=1829.194 E(IMPR)=196.933 E(VDW )=362.096 E(ELEC)=-18861.336 | | E(HARM)=0.000 E(CDIH)=15.048 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.752 E(kin)=8750.597 temperature=498.924 | | Etotal =-11260.349 grad(E)=35.239 E(BOND)=2748.124 E(ANGL)=2429.401 | | E(DIHE)=1837.826 E(IMPR)=196.881 E(VDW )=354.542 E(ELEC)=-18917.278 | | E(HARM)=0.000 E(CDIH)=18.549 E(NCS )=0.000 E(NOE )=71.605 | | 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)=40.108 E(kin)=45.260 temperature=2.581 | | Etotal =41.374 grad(E)=0.214 E(BOND)=45.636 E(ANGL)=35.825 | | E(DIHE)=12.973 E(IMPR)=6.755 E(VDW )=47.893 E(ELEC)=51.820 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=8.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2326.630 E(kin)=8774.887 temperature=500.309 | | Etotal =-11101.517 grad(E)=35.281 E(BOND)=2778.392 E(ANGL)=2404.622 | | E(DIHE)=1894.948 E(IMPR)=192.288 E(VDW )=504.932 E(ELEC)=-18969.695 | | E(HARM)=0.000 E(CDIH)=19.848 E(NCS )=0.000 E(NOE )=73.148 | | 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 1800 steps ----------------------- | E(kin)+E(total)=465.914 E(kin)=56.747 temperature=3.235 | | Etotal =461.773 grad(E)=0.495 E(BOND)=79.850 E(ANGL)=55.695 | | E(DIHE)=83.585 E(IMPR)=11.314 E(VDW )=157.496 E(ELEC)=246.993 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=10.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2395.107 E(kin)=8706.162 temperature=496.390 | | Etotal =-11101.269 grad(E)=35.231 E(BOND)=2693.560 E(ANGL)=2480.694 | | E(DIHE)=1840.019 E(IMPR)=204.287 E(VDW )=354.624 E(ELEC)=-18767.783 | | E(HARM)=0.000 E(CDIH)=19.257 E(NCS )=0.000 E(NOE )=74.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2445.030 E(kin)=8758.226 temperature=499.359 | | Etotal =-11203.256 grad(E)=35.328 E(BOND)=2755.012 E(ANGL)=2422.979 | | E(DIHE)=1829.990 E(IMPR)=192.383 E(VDW )=309.059 E(ELEC)=-18807.118 | | E(HARM)=0.000 E(CDIH)=17.116 E(NCS )=0.000 E(NOE )=77.322 | | 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)=19.967 E(kin)=55.706 temperature=3.176 | | Etotal =60.698 grad(E)=0.313 E(BOND)=51.137 E(ANGL)=43.858 | | E(DIHE)=3.706 E(IMPR)=7.230 E(VDW )=37.958 E(ELEC)=45.358 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=4.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2329.830 E(kin)=8774.436 temperature=500.283 | | Etotal =-11104.267 grad(E)=35.282 E(BOND)=2777.760 E(ANGL)=2405.118 | | E(DIHE)=1893.193 E(IMPR)=192.290 E(VDW )=499.638 E(ELEC)=-18965.301 | | E(HARM)=0.000 E(CDIH)=19.774 E(NCS )=0.000 E(NOE )=73.261 | | 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 1850 steps ----------------------- | E(kin)+E(total)=459.987 E(kin)=56.783 temperature=3.238 | | Etotal =455.898 grad(E)=0.491 E(BOND)=79.302 E(ANGL)=55.489 | | E(DIHE)=83.120 E(IMPR)=11.223 E(VDW )=158.689 E(ELEC)=245.168 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=10.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2475.510 E(kin)=8813.425 temperature=502.506 | | Etotal =-11288.935 grad(E)=35.254 E(BOND)=2706.639 E(ANGL)=2391.716 | | E(DIHE)=1853.541 E(IMPR)=173.166 E(VDW )=366.060 E(ELEC)=-18855.275 | | E(HARM)=0.000 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=63.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.233 E(kin)=8782.240 temperature=500.728 | | Etotal =-11220.473 grad(E)=35.370 E(BOND)=2771.437 E(ANGL)=2413.740 | | E(DIHE)=1848.463 E(IMPR)=184.213 E(VDW )=346.967 E(ELEC)=-18874.671 | | E(HARM)=0.000 E(CDIH)=19.541 E(NCS )=0.000 E(NOE )=69.837 | | 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)=66.280 E(kin)=55.513 temperature=3.165 | | Etotal =82.475 grad(E)=0.261 E(BOND)=43.759 E(ANGL)=38.664 | | E(DIHE)=6.836 E(IMPR)=7.697 E(VDW )=25.042 E(ELEC)=55.403 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2332.683 E(kin)=8774.642 temperature=500.295 | | Etotal =-11107.325 grad(E)=35.284 E(BOND)=2777.594 E(ANGL)=2405.345 | | E(DIHE)=1892.015 E(IMPR)=192.078 E(VDW )=495.621 E(ELEC)=-18962.916 | | E(HARM)=0.000 E(CDIH)=19.768 E(NCS )=0.000 E(NOE )=73.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=454.353 E(kin)=56.764 temperature=3.236 | | Etotal =450.442 grad(E)=0.486 E(BOND)=78.579 E(ANGL)=55.129 | | E(DIHE)=82.338 E(IMPR)=11.219 E(VDW )=158.535 E(ELEC)=242.522 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=9.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2498.701 E(kin)=8737.165 temperature=498.158 | | Etotal =-11235.867 grad(E)=35.606 E(BOND)=2723.022 E(ANGL)=2393.775 | | E(DIHE)=1866.145 E(IMPR)=184.634 E(VDW )=409.842 E(ELEC)=-18909.260 | | E(HARM)=0.000 E(CDIH)=28.022 E(NCS )=0.000 E(NOE )=67.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2516.818 E(kin)=8772.181 temperature=500.154 | | Etotal =-11288.999 grad(E)=35.298 E(BOND)=2763.648 E(ANGL)=2377.897 | | E(DIHE)=1853.689 E(IMPR)=188.566 E(VDW )=347.582 E(ELEC)=-18908.000 | | E(HARM)=0.000 E(CDIH)=21.141 E(NCS )=0.000 E(NOE )=66.479 | | 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)=25.268 E(kin)=44.240 temperature=2.522 | | Etotal =47.767 grad(E)=0.230 E(BOND)=46.784 E(ANGL)=32.156 | | E(DIHE)=13.262 E(IMPR)=8.236 E(VDW )=23.661 E(ELEC)=31.685 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=4.788 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2337.404 E(kin)=8774.579 temperature=500.291 | | Etotal =-11111.983 grad(E)=35.285 E(BOND)=2777.236 E(ANGL)=2404.641 | | E(DIHE)=1891.033 E(IMPR)=191.988 E(VDW )=491.825 E(ELEC)=-18961.508 | | E(HARM)=0.000 E(CDIH)=19.803 E(NCS )=0.000 E(NOE )=72.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=449.452 E(kin)=56.479 temperature=3.220 | | Etotal =445.622 grad(E)=0.481 E(BOND)=77.958 E(ANGL)=54.833 | | E(DIHE)=81.529 E(IMPR)=11.167 E(VDW )=158.274 E(ELEC)=239.603 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=9.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2536.590 E(kin)=8694.817 temperature=495.743 | | Etotal =-11231.407 grad(E)=35.682 E(BOND)=2765.687 E(ANGL)=2450.947 | | E(DIHE)=1856.915 E(IMPR)=184.131 E(VDW )=388.548 E(ELEC)=-18970.569 | | E(HARM)=0.000 E(CDIH)=18.579 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)=-2578.271 E(kin)=8773.302 temperature=500.218 | | Etotal =-11351.572 grad(E)=35.162 E(BOND)=2749.089 E(ANGL)=2369.901 | | E(DIHE)=1861.122 E(IMPR)=180.771 E(VDW )=433.959 E(ELEC)=-19033.318 | | E(HARM)=0.000 E(CDIH)=20.245 E(NCS )=0.000 E(NOE )=66.658 | | 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)=46.692 E(kin)=55.769 temperature=3.180 | | Etotal =65.862 grad(E)=0.227 E(BOND)=57.203 E(ANGL)=36.116 | | E(DIHE)=5.169 E(IMPR)=10.467 E(VDW )=25.290 E(ELEC)=60.155 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=5.978 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2343.426 E(kin)=8774.547 temperature=500.289 | | Etotal =-11117.973 grad(E)=35.282 E(BOND)=2776.533 E(ANGL)=2403.773 | | E(DIHE)=1890.285 E(IMPR)=191.707 E(VDW )=490.378 E(ELEC)=-18963.303 | | E(HARM)=0.000 E(CDIH)=19.814 E(NCS )=0.000 E(NOE )=72.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=445.450 E(kin)=56.462 temperature=3.219 | | Etotal =441.726 grad(E)=0.477 E(BOND)=77.631 E(ANGL)=54.713 | | E(DIHE)=80.643 E(IMPR)=11.286 E(VDW )=156.595 E(ELEC)=237.046 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=9.873 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.03676 -0.02881 -0.01002 ang. mom. [amu A/ps] :-331514.41844-228999.45345-118288.65395 kin. ener. [Kcal/mol] : 0.80242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/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 14972 exclusions, 5050 interactions(1-4) and 9922 GB exclusions NBONDS: found 685767 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)=-1326.665 E(kin)=8579.817 temperature=489.187 | | Etotal =-9906.482 grad(E)=35.178 E(BOND)=2713.410 E(ANGL)=2516.553 | | E(DIHE)=3094.858 E(IMPR)=257.784 E(VDW )=388.548 E(ELEC)=-18970.569 | | E(HARM)=0.000 E(CDIH)=18.579 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 685397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1405.878 E(kin)=8717.055 temperature=497.011 | | Etotal =-10122.933 grad(E)=35.374 E(BOND)=2829.449 E(ANGL)=2455.233 | | E(DIHE)=2890.971 E(IMPR)=226.971 E(VDW )=410.890 E(ELEC)=-19008.254 | | E(HARM)=0.000 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=60.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1324.847 E(kin)=8782.197 temperature=500.725 | | Etotal =-10107.044 grad(E)=35.731 E(BOND)=2812.485 E(ANGL)=2420.388 | | E(DIHE)=2963.633 E(IMPR)=232.473 E(VDW )=446.753 E(ELEC)=-19074.674 | | E(HARM)=0.000 E(CDIH)=20.077 E(NCS )=0.000 E(NOE )=71.821 | | 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)=61.053 E(kin)=75.840 temperature=4.324 | | Etotal =95.015 grad(E)=0.400 E(BOND)=58.043 E(ANGL)=48.021 | | E(DIHE)=49.828 E(IMPR)=8.305 E(VDW )=32.817 E(ELEC)=36.175 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=9.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1318.153 E(kin)=8851.950 temperature=504.702 | | Etotal =-10170.104 grad(E)=35.557 E(BOND)=2784.838 E(ANGL)=2370.566 | | E(DIHE)=2906.910 E(IMPR)=187.491 E(VDW )=278.380 E(ELEC)=-18786.315 | | E(HARM)=0.000 E(CDIH)=12.361 E(NCS )=0.000 E(NOE )=75.664 | | 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)=-1295.831 E(kin)=8763.011 temperature=499.631 | | Etotal =-10058.842 grad(E)=35.730 E(BOND)=2812.146 E(ANGL)=2447.649 | | E(DIHE)=2912.142 E(IMPR)=221.785 E(VDW )=317.698 E(ELEC)=-18859.594 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=71.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.363 E(kin)=69.824 temperature=3.981 | | Etotal =78.993 grad(E)=0.332 E(BOND)=49.181 E(ANGL)=52.798 | | E(DIHE)=13.367 E(IMPR)=11.369 E(VDW )=53.587 E(ELEC)=64.623 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=9.682 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1310.339 E(kin)=8772.604 temperature=500.178 | | Etotal =-10082.943 grad(E)=35.731 E(BOND)=2812.316 E(ANGL)=2434.019 | | E(DIHE)=2937.887 E(IMPR)=227.129 E(VDW )=382.225 E(ELEC)=-18967.134 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=71.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=59.144 E(kin)=73.523 temperature=4.192 | | Etotal =90.635 grad(E)=0.368 E(BOND)=53.795 E(ANGL)=52.275 | | E(DIHE)=44.649 E(IMPR)=11.299 E(VDW )=78.346 E(ELEC)=119.613 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=9.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1427.286 E(kin)=8828.143 temperature=503.345 | | Etotal =-10255.428 grad(E)=35.663 E(BOND)=2795.823 E(ANGL)=2322.288 | | E(DIHE)=2936.183 E(IMPR)=204.792 E(VDW )=353.060 E(ELEC)=-18961.350 | | E(HARM)=0.000 E(CDIH)=16.602 E(NCS )=0.000 E(NOE )=77.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1399.720 E(kin)=8783.124 temperature=500.778 | | Etotal =-10182.844 grad(E)=35.661 E(BOND)=2799.833 E(ANGL)=2402.889 | | E(DIHE)=2911.846 E(IMPR)=214.001 E(VDW )=365.704 E(ELEC)=-18963.055 | | E(HARM)=0.000 E(CDIH)=17.389 E(NCS )=0.000 E(NOE )=68.550 | | 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)=26.801 E(kin)=56.472 temperature=3.220 | | Etotal =55.007 grad(E)=0.250 E(BOND)=49.626 E(ANGL)=41.975 | | E(DIHE)=17.047 E(IMPR)=10.508 E(VDW )=39.652 E(ELEC)=58.919 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=5.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1340.133 E(kin)=8776.110 temperature=500.378 | | Etotal =-10116.243 grad(E)=35.707 E(BOND)=2808.155 E(ANGL)=2423.642 | | E(DIHE)=2929.207 E(IMPR)=222.753 E(VDW )=376.718 E(ELEC)=-18965.774 | | E(HARM)=0.000 E(CDIH)=18.289 E(NCS )=0.000 E(NOE )=70.768 | | 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 150 steps ----------------------- | E(kin)+E(total)=65.930 E(kin)=68.493 temperature=3.905 | | Etotal =93.290 grad(E)=0.335 E(BOND)=52.772 E(ANGL)=51.229 | | E(DIHE)=39.707 E(IMPR)=12.658 E(VDW )=68.387 E(ELEC)=103.436 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=8.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1362.978 E(kin)=8753.129 temperature=499.068 | | Etotal =-10116.107 grad(E)=35.918 E(BOND)=2817.865 E(ANGL)=2451.902 | | E(DIHE)=2897.537 E(IMPR)=224.463 E(VDW )=303.424 E(ELEC)=-18917.071 | | E(HARM)=0.000 E(CDIH)=32.551 E(NCS )=0.000 E(NOE )=73.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1387.319 E(kin)=8760.531 temperature=499.490 | | Etotal =-10147.850 grad(E)=35.617 E(BOND)=2801.546 E(ANGL)=2399.854 | | E(DIHE)=2919.504 E(IMPR)=223.874 E(VDW )=311.567 E(ELEC)=-18900.609 | | E(HARM)=0.000 E(CDIH)=21.181 E(NCS )=0.000 E(NOE )=75.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.839 E(kin)=54.621 temperature=3.114 | | Etotal =60.697 grad(E)=0.362 E(BOND)=49.045 E(ANGL)=48.721 | | E(DIHE)=14.220 E(IMPR)=6.317 E(VDW )=23.656 E(ELEC)=36.368 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=8.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1351.929 E(kin)=8772.216 temperature=500.156 | | Etotal =-10124.145 grad(E)=35.685 E(BOND)=2806.502 E(ANGL)=2417.695 | | E(DIHE)=2926.781 E(IMPR)=223.033 E(VDW )=360.430 E(ELEC)=-18949.483 | | E(HARM)=0.000 E(CDIH)=19.012 E(NCS )=0.000 E(NOE )=71.884 | | 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 200 steps ----------------------- | E(kin)+E(total)=62.697 E(kin)=65.650 temperature=3.743 | | Etotal =87.382 grad(E)=0.344 E(BOND)=51.944 E(ANGL)=51.651 | | E(DIHE)=35.365 E(IMPR)=11.418 E(VDW )=66.659 E(ELEC)=95.661 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=8.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00830 0.07033 -0.02081 ang. mom. [amu A/ps] : 208870.58577 302690.35931 -25864.77779 kin. ener. [Kcal/mol] : 1.91545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1648.468 E(kin)=8366.516 temperature=477.025 | | Etotal =-10014.984 grad(E)=35.422 E(BOND)=2764.399 E(ANGL)=2516.706 | | E(DIHE)=2897.537 E(IMPR)=314.248 E(VDW )=303.424 E(ELEC)=-18917.071 | | E(HARM)=0.000 E(CDIH)=32.551 E(NCS )=0.000 E(NOE )=73.223 | | 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 684543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2066.675 E(kin)=8339.512 temperature=475.485 | | Etotal =-10406.186 grad(E)=35.358 E(BOND)=2781.031 E(ANGL)=2292.923 | | E(DIHE)=2863.506 E(IMPR)=257.653 E(VDW )=426.390 E(ELEC)=-19141.175 | | E(HARM)=0.000 E(CDIH)=22.514 E(NCS )=0.000 E(NOE )=90.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1893.231 E(kin)=8382.984 temperature=477.964 | | Etotal =-10276.214 grad(E)=35.369 E(BOND)=2752.778 E(ANGL)=2342.095 | | E(DIHE)=2890.646 E(IMPR)=272.461 E(VDW )=358.850 E(ELEC)=-18991.943 | | E(HARM)=0.000 E(CDIH)=20.663 E(NCS )=0.000 E(NOE )=78.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.613 E(kin)=54.100 temperature=3.085 | | Etotal =109.479 grad(E)=0.237 E(BOND)=38.825 E(ANGL)=62.755 | | E(DIHE)=15.496 E(IMPR)=12.111 E(VDW )=61.296 E(ELEC)=103.440 | | E(HARM)=0.000 E(CDIH)=4.750 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 684558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2086.281 E(kin)=8302.912 temperature=473.399 | | Etotal =-10389.193 grad(E)=35.237 E(BOND)=2750.685 E(ANGL)=2353.644 | | E(DIHE)=2869.951 E(IMPR)=250.256 E(VDW )=292.073 E(ELEC)=-19005.335 | | E(HARM)=0.000 E(CDIH)=29.291 E(NCS )=0.000 E(NOE )=70.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.115 E(kin)=8331.986 temperature=475.056 | | Etotal =-10458.101 grad(E)=35.109 E(BOND)=2717.775 E(ANGL)=2328.112 | | E(DIHE)=2886.094 E(IMPR)=254.879 E(VDW )=334.668 E(ELEC)=-19064.619 | | E(HARM)=0.000 E(CDIH)=19.783 E(NCS )=0.000 E(NOE )=65.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.877 E(kin)=37.080 temperature=2.114 | | Etotal =39.335 grad(E)=0.159 E(BOND)=34.667 E(ANGL)=33.030 | | E(DIHE)=10.046 E(IMPR)=11.508 E(VDW )=41.970 E(ELEC)=57.629 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=7.757 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2009.673 E(kin)=8357.485 temperature=476.510 | | Etotal =-10367.157 grad(E)=35.239 E(BOND)=2735.277 E(ANGL)=2335.104 | | E(DIHE)=2888.370 E(IMPR)=263.670 E(VDW )=346.759 E(ELEC)=-19028.281 | | E(HARM)=0.000 E(CDIH)=20.223 E(NCS )=0.000 E(NOE )=71.720 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.851 E(kin)=52.925 temperature=3.018 | | Etotal =122.626 grad(E)=0.240 E(BOND)=40.754 E(ANGL)=50.631 | | E(DIHE)=13.256 E(IMPR)=14.725 E(VDW )=53.903 E(ELEC)=91.274 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=10.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2153.896 E(kin)=8339.681 temperature=475.495 | | Etotal =-10493.577 grad(E)=35.043 E(BOND)=2700.056 E(ANGL)=2349.063 | | E(DIHE)=2883.552 E(IMPR)=252.798 E(VDW )=376.546 E(ELEC)=-19154.281 | | E(HARM)=0.000 E(CDIH)=16.481 E(NCS )=0.000 E(NOE )=82.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2107.232 E(kin)=8339.746 temperature=475.499 | | Etotal =-10446.978 grad(E)=35.106 E(BOND)=2720.124 E(ANGL)=2332.317 | | E(DIHE)=2901.497 E(IMPR)=261.408 E(VDW )=331.558 E(ELEC)=-19088.753 | | E(HARM)=0.000 E(CDIH)=17.549 E(NCS )=0.000 E(NOE )=77.322 | | 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)=28.189 E(kin)=33.923 temperature=1.934 | | Etotal =44.935 grad(E)=0.188 E(BOND)=38.744 E(ANGL)=31.560 | | E(DIHE)=15.240 E(IMPR)=8.471 E(VDW )=63.544 E(ELEC)=108.919 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=5.521 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2042.193 E(kin)=8351.572 temperature=476.173 | | Etotal =-10393.764 grad(E)=35.195 E(BOND)=2730.226 E(ANGL)=2334.175 | | E(DIHE)=2892.746 E(IMPR)=262.916 E(VDW )=341.692 E(ELEC)=-19048.438 | | E(HARM)=0.000 E(CDIH)=19.332 E(NCS )=0.000 E(NOE )=73.588 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.182 E(kin)=48.176 temperature=2.747 | | Etotal =110.062 grad(E)=0.233 E(BOND)=40.726 E(ANGL)=45.196 | | E(DIHE)=15.259 E(IMPR)=13.024 E(VDW )=57.744 E(ELEC)=101.593 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=9.694 | | 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 685769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2215.830 E(kin)=8393.964 temperature=478.590 | | Etotal =-10609.794 grad(E)=35.053 E(BOND)=2700.107 E(ANGL)=2324.087 | | E(DIHE)=2895.033 E(IMPR)=267.555 E(VDW )=369.208 E(ELEC)=-19259.729 | | E(HARM)=0.000 E(CDIH)=13.128 E(NCS )=0.000 E(NOE )=80.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2169.790 E(kin)=8341.875 temperature=475.620 | | Etotal =-10511.665 grad(E)=35.038 E(BOND)=2721.730 E(ANGL)=2341.002 | | E(DIHE)=2897.508 E(IMPR)=256.295 E(VDW )=371.033 E(ELEC)=-19197.776 | | E(HARM)=0.000 E(CDIH)=19.884 E(NCS )=0.000 E(NOE )=78.659 | | 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)=25.129 E(kin)=49.041 temperature=2.796 | | Etotal =57.161 grad(E)=0.217 E(BOND)=45.248 E(ANGL)=32.054 | | E(DIHE)=10.140 E(IMPR)=10.421 E(VDW )=20.796 E(ELEC)=43.806 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=8.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2074.092 E(kin)=8349.148 temperature=476.035 | | Etotal =-10423.239 grad(E)=35.155 E(BOND)=2728.102 E(ANGL)=2335.882 | | E(DIHE)=2893.936 E(IMPR)=261.261 E(VDW )=349.027 E(ELEC)=-19085.773 | | E(HARM)=0.000 E(CDIH)=19.470 E(NCS )=0.000 E(NOE )=74.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.863 E(kin)=48.575 temperature=2.770 | | Etotal =111.841 grad(E)=0.239 E(BOND)=42.064 E(ANGL)=42.398 | | E(DIHE)=14.304 E(IMPR)=12.751 E(VDW )=52.634 E(ELEC)=111.365 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=9.674 | | 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] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.01436 -0.02960 0.00924 ang. mom. [amu A/ps] : 180966.13467 250644.32545 36018.71864 kin. ener. [Kcal/mol] : 0.41047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2579.073 E(kin)=7906.279 temperature=450.784 | | Etotal =-10485.352 grad(E)=34.654 E(BOND)=2651.872 E(ANGL)=2389.743 | | E(DIHE)=2895.033 E(IMPR)=374.577 E(VDW )=369.208 E(ELEC)=-19259.729 | | E(HARM)=0.000 E(CDIH)=13.128 E(NCS )=0.000 E(NOE )=80.817 | | 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 687604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2922.045 E(kin)=7949.543 temperature=453.251 | | Etotal =-10871.588 grad(E)=34.027 E(BOND)=2535.686 E(ANGL)=2232.331 | | E(DIHE)=2890.779 E(IMPR)=295.334 E(VDW )=308.504 E(ELEC)=-19230.180 | | E(HARM)=0.000 E(CDIH)=17.600 E(NCS )=0.000 E(NOE )=78.359 | | 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)=-2830.571 E(kin)=7935.817 temperature=452.468 | | Etotal =-10766.388 grad(E)=33.970 E(BOND)=2575.419 E(ANGL)=2263.866 | | E(DIHE)=2895.737 E(IMPR)=318.947 E(VDW )=350.878 E(ELEC)=-19270.258 | | E(HARM)=0.000 E(CDIH)=17.428 E(NCS )=0.000 E(NOE )=81.595 | | 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)=107.988 E(kin)=48.917 temperature=2.789 | | Etotal =85.751 grad(E)=0.230 E(BOND)=46.051 E(ANGL)=48.361 | | E(DIHE)=10.442 E(IMPR)=18.042 E(VDW )=28.685 E(ELEC)=40.060 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=8.926 | | 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 688635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3189.285 E(kin)=7899.190 temperature=450.380 | | Etotal =-11088.474 grad(E)=33.737 E(BOND)=2505.220 E(ANGL)=2227.826 | | E(DIHE)=2878.869 E(IMPR)=312.183 E(VDW )=388.818 E(ELEC)=-19469.918 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=63.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3112.772 E(kin)=7924.068 temperature=451.798 | | Etotal =-11036.840 grad(E)=33.639 E(BOND)=2538.711 E(ANGL)=2187.845 | | E(DIHE)=2884.993 E(IMPR)=297.632 E(VDW )=340.240 E(ELEC)=-19372.822 | | E(HARM)=0.000 E(CDIH)=18.057 E(NCS )=0.000 E(NOE )=68.504 | | 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)=70.613 E(kin)=35.444 temperature=2.021 | | Etotal =55.219 grad(E)=0.197 E(BOND)=31.468 E(ANGL)=31.630 | | E(DIHE)=8.146 E(IMPR)=10.998 E(VDW )=20.725 E(ELEC)=54.983 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=7.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2971.671 E(kin)=7929.943 temperature=452.133 | | Etotal =-10901.614 grad(E)=33.805 E(BOND)=2557.065 E(ANGL)=2225.855 | | E(DIHE)=2890.365 E(IMPR)=308.290 E(VDW )=345.559 E(ELEC)=-19321.540 | | E(HARM)=0.000 E(CDIH)=17.743 E(NCS )=0.000 E(NOE )=75.049 | | 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)=168.027 E(kin)=43.117 temperature=2.458 | | Etotal =153.256 grad(E)=0.271 E(BOND)=43.501 E(ANGL)=55.807 | | E(DIHE)=10.796 E(IMPR)=18.352 E(VDW )=25.582 E(ELEC)=70.312 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=10.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3293.796 E(kin)=7844.186 temperature=447.244 | | Etotal =-11137.981 grad(E)=33.968 E(BOND)=2556.304 E(ANGL)=2230.772 | | E(DIHE)=2889.423 E(IMPR)=293.805 E(VDW )=521.639 E(ELEC)=-19717.868 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=74.727 | | 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)=-3263.576 E(kin)=7904.979 temperature=450.710 | | Etotal =-11168.555 grad(E)=33.495 E(BOND)=2524.950 E(ANGL)=2202.926 | | E(DIHE)=2883.656 E(IMPR)=293.868 E(VDW )=464.720 E(ELEC)=-19616.267 | | E(HARM)=0.000 E(CDIH)=14.562 E(NCS )=0.000 E(NOE )=63.029 | | 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)=43.618 E(kin)=42.698 temperature=2.434 | | Etotal =55.821 grad(E)=0.236 E(BOND)=33.571 E(ANGL)=32.279 | | E(DIHE)=7.838 E(IMPR)=8.313 E(VDW )=33.306 E(ELEC)=67.758 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=6.520 | | 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)=-3068.973 E(kin)=7921.622 temperature=451.659 | | Etotal =-10990.595 grad(E)=33.702 E(BOND)=2546.360 E(ANGL)=2218.212 | | E(DIHE)=2888.129 E(IMPR)=303.483 E(VDW )=385.279 E(ELEC)=-19419.782 | | E(HARM)=0.000 E(CDIH)=16.683 E(NCS )=0.000 E(NOE )=71.043 | | 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 150 steps ----------------------- | E(kin)+E(total)=195.937 E(kin)=44.560 temperature=2.541 | | Etotal =180.366 grad(E)=0.298 E(BOND)=43.202 E(ANGL)=50.402 | | E(DIHE)=10.401 E(IMPR)=17.140 E(VDW )=62.940 E(ELEC)=155.336 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=10.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3389.887 E(kin)=7937.899 temperature=452.587 | | Etotal =-11327.785 grad(E)=33.452 E(BOND)=2506.069 E(ANGL)=2144.255 | | E(DIHE)=2887.444 E(IMPR)=275.787 E(VDW )=485.003 E(ELEC)=-19722.773 | | E(HARM)=0.000 E(CDIH)=22.926 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3377.172 E(kin)=7905.640 temperature=450.748 | | Etotal =-11282.812 grad(E)=33.380 E(BOND)=2514.848 E(ANGL)=2152.392 | | E(DIHE)=2885.770 E(IMPR)=277.245 E(VDW )=449.449 E(ELEC)=-19655.952 | | E(HARM)=0.000 E(CDIH)=17.257 E(NCS )=0.000 E(NOE )=76.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.841 E(kin)=51.778 temperature=2.952 | | Etotal =53.479 grad(E)=0.286 E(BOND)=30.105 E(ANGL)=31.858 | | E(DIHE)=7.884 E(IMPR)=7.346 E(VDW )=46.036 E(ELEC)=42.221 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=7.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3146.023 E(kin)=7917.626 temperature=451.431 | | Etotal =-11063.649 grad(E)=33.621 E(BOND)=2538.482 E(ANGL)=2201.757 | | E(DIHE)=2887.539 E(IMPR)=296.923 E(VDW )=401.322 E(ELEC)=-19478.825 | | E(HARM)=0.000 E(CDIH)=16.826 E(NCS )=0.000 E(NOE )=72.327 | | 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)=216.580 E(kin)=46.982 temperature=2.679 | | Etotal =202.792 grad(E)=0.326 E(BOND)=42.575 E(ANGL)=54.510 | | E(DIHE)=9.885 E(IMPR)=19.050 E(VDW )=65.368 E(ELEC)=170.296 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=10.312 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.02457 0.08524 0.01216 ang. mom. [amu A/ps] : -37563.83701 156707.95889 130646.63230 kin. ener. [Kcal/mol] : 2.81877 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3657.653 E(kin)=7545.502 temperature=430.214 | | Etotal =-11203.155 grad(E)=33.134 E(BOND)=2461.751 E(ANGL)=2202.889 | | E(DIHE)=2887.444 E(IMPR)=386.101 E(VDW )=485.003 E(ELEC)=-19722.773 | | E(HARM)=0.000 E(CDIH)=22.926 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 | ------------------------------------------------------------------------------- NBONDS: found 692669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4156.778 E(kin)=7401.083 temperature=421.980 | | Etotal =-11557.860 grad(E)=32.429 E(BOND)=2457.416 E(ANGL)=2034.283 | | E(DIHE)=2884.786 E(IMPR)=332.000 E(VDW )=425.862 E(ELEC)=-19786.757 | | E(HARM)=0.000 E(CDIH)=20.703 E(NCS )=0.000 E(NOE )=73.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3966.128 E(kin)=7511.159 temperature=428.256 | | Etotal =-11477.287 grad(E)=32.737 E(BOND)=2474.859 E(ANGL)=2110.215 | | E(DIHE)=2895.863 E(IMPR)=331.692 E(VDW )=451.876 E(ELEC)=-19831.549 | | E(HARM)=0.000 E(CDIH)=17.825 E(NCS )=0.000 E(NOE )=71.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.321 E(kin)=51.423 temperature=2.932 | | Etotal =144.873 grad(E)=0.262 E(BOND)=49.754 E(ANGL)=55.411 | | E(DIHE)=12.339 E(IMPR)=17.916 E(VDW )=28.886 E(ELEC)=71.832 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=6.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4136.011 E(kin)=7401.562 temperature=422.007 | | Etotal =-11537.573 grad(E)=32.700 E(BOND)=2511.349 E(ANGL)=2065.880 | | E(DIHE)=2877.894 E(IMPR)=293.268 E(VDW )=583.377 E(ELEC)=-19959.973 | | E(HARM)=0.000 E(CDIH)=15.418 E(NCS )=0.000 E(NOE )=75.215 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4114.151 E(kin)=7453.117 temperature=424.947 | | Etotal =-11567.268 grad(E)=32.588 E(BOND)=2454.174 E(ANGL)=2060.366 | | E(DIHE)=2884.937 E(IMPR)=307.010 E(VDW )=444.066 E(ELEC)=-19801.811 | | E(HARM)=0.000 E(CDIH)=14.131 E(NCS )=0.000 E(NOE )=69.860 | | 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)=26.445 E(kin)=45.165 temperature=2.575 | | Etotal =48.505 grad(E)=0.203 E(BOND)=39.598 E(ANGL)=31.807 | | E(DIHE)=13.975 E(IMPR)=10.097 E(VDW )=71.108 E(ELEC)=78.644 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4040.140 E(kin)=7482.138 temperature=426.601 | | Etotal =-11522.277 grad(E)=32.662 E(BOND)=2464.517 E(ANGL)=2085.291 | | E(DIHE)=2890.400 E(IMPR)=319.351 E(VDW )=447.971 E(ELEC)=-19816.680 | | E(HARM)=0.000 E(CDIH)=15.978 E(NCS )=0.000 E(NOE )=70.896 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.435 E(kin)=56.430 temperature=3.217 | | Etotal =117.024 grad(E)=0.246 E(BOND)=46.138 E(ANGL)=51.597 | | E(DIHE)=14.270 E(IMPR)=19.073 E(VDW )=54.412 E(ELEC)=76.769 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=6.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4302.369 E(kin)=7460.201 temperature=425.351 | | Etotal =-11762.570 grad(E)=32.027 E(BOND)=2455.610 E(ANGL)=2032.357 | | E(DIHE)=2870.265 E(IMPR)=319.529 E(VDW )=469.892 E(ELEC)=-19992.907 | | E(HARM)=0.000 E(CDIH)=20.309 E(NCS )=0.000 E(NOE )=62.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4241.784 E(kin)=7473.690 temperature=426.120 | | Etotal =-11715.474 grad(E)=32.437 E(BOND)=2440.010 E(ANGL)=2054.753 | | E(DIHE)=2887.907 E(IMPR)=309.501 E(VDW )=433.250 E(ELEC)=-19920.029 | | E(HARM)=0.000 E(CDIH)=13.829 E(NCS )=0.000 E(NOE )=65.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.643 E(kin)=39.097 temperature=2.229 | | Etotal =60.733 grad(E)=0.233 E(BOND)=45.235 E(ANGL)=26.624 | | E(DIHE)=8.031 E(IMPR)=7.769 E(VDW )=80.526 E(ELEC)=60.685 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=7.627 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4107.354 E(kin)=7479.322 temperature=426.441 | | Etotal =-11586.676 grad(E)=32.587 E(BOND)=2456.348 E(ANGL)=2075.111 | | E(DIHE)=2889.569 E(IMPR)=316.068 E(VDW )=443.064 E(ELEC)=-19851.130 | | E(HARM)=0.000 E(CDIH)=15.262 E(NCS )=0.000 E(NOE )=69.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.782 E(kin)=51.461 temperature=2.934 | | Etotal =136.578 grad(E)=0.264 E(BOND)=47.272 E(ANGL)=47.099 | | E(DIHE)=12.595 E(IMPR)=16.858 E(VDW )=64.679 E(ELEC)=86.776 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=7.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4259.050 E(kin)=7465.047 temperature=425.627 | | Etotal =-11724.098 grad(E)=32.366 E(BOND)=2450.682 E(ANGL)=2041.878 | | E(DIHE)=2884.319 E(IMPR)=316.624 E(VDW )=382.883 E(ELEC)=-19870.504 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=57.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4223.054 E(kin)=7451.390 temperature=424.848 | | Etotal =-11674.444 grad(E)=32.478 E(BOND)=2445.920 E(ANGL)=2073.679 | | E(DIHE)=2885.605 E(IMPR)=305.641 E(VDW )=437.301 E(ELEC)=-19906.664 | | E(HARM)=0.000 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=68.135 | | 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)=26.812 E(kin)=33.813 temperature=1.928 | | Etotal =36.606 grad(E)=0.146 E(BOND)=35.169 E(ANGL)=28.122 | | E(DIHE)=12.603 E(IMPR)=9.543 E(VDW )=26.564 E(ELEC)=41.812 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=10.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4136.279 E(kin)=7472.339 temperature=426.043 | | Etotal =-11608.618 grad(E)=32.560 E(BOND)=2453.741 E(ANGL)=2074.753 | | E(DIHE)=2888.578 E(IMPR)=313.461 E(VDW )=441.623 E(ELEC)=-19865.013 | | E(HARM)=0.000 E(CDIH)=15.431 E(NCS )=0.000 E(NOE )=68.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.308 E(kin)=49.176 temperature=2.804 | | Etotal =125.577 grad(E)=0.245 E(BOND)=44.784 E(ANGL)=43.149 | | E(DIHE)=12.713 E(IMPR)=16.009 E(VDW )=57.621 E(ELEC)=81.626 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=8.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.02674 -0.05860 0.00220 ang. mom. [amu A/ps] :-181723.81841 43935.01442 253745.44223 kin. ener. [Kcal/mol] : 1.46022 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4686.749 E(kin)=6893.940 temperature=393.065 | | Etotal =-11580.689 grad(E)=32.127 E(BOND)=2410.112 E(ANGL)=2099.207 | | E(DIHE)=2884.319 E(IMPR)=443.274 E(VDW )=382.883 E(ELEC)=-19870.504 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=57.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5036.997 E(kin)=7015.570 temperature=399.999 | | Etotal =-12052.567 grad(E)=31.234 E(BOND)=2285.155 E(ANGL)=1952.590 | | E(DIHE)=2878.014 E(IMPR)=354.335 E(VDW )=467.239 E(ELEC)=-20060.396 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=57.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4922.291 E(kin)=7059.799 temperature=402.521 | | Etotal =-11982.089 grad(E)=31.261 E(BOND)=2302.733 E(ANGL)=1965.398 | | E(DIHE)=2889.861 E(IMPR)=339.563 E(VDW )=422.780 E(ELEC)=-19980.827 | | E(HARM)=0.000 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=63.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.553 E(kin)=51.770 temperature=2.952 | | Etotal =88.029 grad(E)=0.196 E(BOND)=48.088 E(ANGL)=39.553 | | E(DIHE)=7.815 E(IMPR)=28.191 E(VDW )=23.032 E(ELEC)=56.545 | | E(HARM)=0.000 E(CDIH)=5.611 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 696962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5127.163 E(kin)=7015.582 temperature=400.000 | | Etotal =-12142.745 grad(E)=31.196 E(BOND)=2316.443 E(ANGL)=1952.574 | | E(DIHE)=2884.478 E(IMPR)=330.255 E(VDW )=536.876 E(ELEC)=-20250.415 | | E(HARM)=0.000 E(CDIH)=16.992 E(NCS )=0.000 E(NOE )=70.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5084.445 E(kin)=7026.943 temperature=400.648 | | Etotal =-12111.388 grad(E)=31.125 E(BOND)=2296.091 E(ANGL)=1927.293 | | E(DIHE)=2894.634 E(IMPR)=325.098 E(VDW )=527.479 E(ELEC)=-20158.611 | | E(HARM)=0.000 E(CDIH)=14.664 E(NCS )=0.000 E(NOE )=61.964 | | 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)=50.747 E(kin)=49.358 temperature=2.814 | | Etotal =66.851 grad(E)=0.190 E(BOND)=40.972 E(ANGL)=26.761 | | E(DIHE)=7.728 E(IMPR)=15.469 E(VDW )=32.780 E(ELEC)=72.315 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=6.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5003.368 E(kin)=7043.371 temperature=401.585 | | Etotal =-12046.738 grad(E)=31.193 E(BOND)=2299.412 E(ANGL)=1946.345 | | E(DIHE)=2892.247 E(IMPR)=332.331 E(VDW )=475.129 E(ELEC)=-20069.719 | | E(HARM)=0.000 E(CDIH)=14.694 E(NCS )=0.000 E(NOE )=62.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.273 E(kin)=53.179 temperature=3.032 | | Etotal =101.433 grad(E)=0.205 E(BOND)=44.795 E(ANGL)=38.772 | | E(DIHE)=8.130 E(IMPR)=23.860 E(VDW )=59.523 E(ELEC)=110.069 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=5.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5299.836 E(kin)=7033.550 temperature=401.025 | | Etotal =-12333.385 grad(E)=31.041 E(BOND)=2299.582 E(ANGL)=1919.845 | | E(DIHE)=2883.782 E(IMPR)=339.445 E(VDW )=524.441 E(ELEC)=-20384.611 | | E(HARM)=0.000 E(CDIH)=13.086 E(NCS )=0.000 E(NOE )=71.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5217.892 E(kin)=7037.855 temperature=401.270 | | Etotal =-12255.747 grad(E)=30.971 E(BOND)=2285.057 E(ANGL)=1907.841 | | E(DIHE)=2893.052 E(IMPR)=317.244 E(VDW )=571.139 E(ELEC)=-20315.500 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=71.583 | | 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)=43.740 E(kin)=31.482 temperature=1.795 | | Etotal =52.811 grad(E)=0.164 E(BOND)=31.889 E(ANGL)=26.964 | | E(DIHE)=10.905 E(IMPR)=11.992 E(VDW )=27.360 E(ELEC)=51.432 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=9.807 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5074.876 E(kin)=7041.532 temperature=401.480 | | Etotal =-12116.408 grad(E)=31.119 E(BOND)=2294.627 E(ANGL)=1933.511 | | E(DIHE)=2892.515 E(IMPR)=327.302 E(VDW )=507.132 E(ELEC)=-20151.646 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=65.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.539 E(kin)=47.143 temperature=2.688 | | Etotal =132.274 grad(E)=0.219 E(BOND)=41.503 E(ANGL)=39.674 | | E(DIHE)=9.157 E(IMPR)=21.865 E(VDW )=68.264 E(ELEC)=149.608 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=8.374 | | 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 699486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5281.107 E(kin)=7051.758 temperature=402.063 | | Etotal =-12332.865 grad(E)=30.916 E(BOND)=2321.583 E(ANGL)=1883.175 | | E(DIHE)=2867.548 E(IMPR)=331.313 E(VDW )=575.771 E(ELEC)=-20407.142 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=79.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5274.223 E(kin)=7013.192 temperature=399.864 | | Etotal =-12287.415 grad(E)=30.909 E(BOND)=2281.099 E(ANGL)=1914.578 | | E(DIHE)=2890.251 E(IMPR)=330.271 E(VDW )=568.429 E(ELEC)=-20361.399 | | E(HARM)=0.000 E(CDIH)=13.590 E(NCS )=0.000 E(NOE )=75.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.307 E(kin)=46.170 temperature=2.632 | | Etotal =55.313 grad(E)=0.261 E(BOND)=36.697 E(ANGL)=29.477 | | E(DIHE)=8.268 E(IMPR)=13.163 E(VDW )=26.064 E(ELEC)=36.062 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5124.713 E(kin)=7034.447 temperature=401.076 | | Etotal =-12159.160 grad(E)=31.067 E(BOND)=2291.245 E(ANGL)=1928.778 | | E(DIHE)=2891.949 E(IMPR)=328.044 E(VDW )=522.456 E(ELEC)=-20204.084 | | E(HARM)=0.000 E(CDIH)=14.204 E(NCS )=0.000 E(NOE )=68.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.076 E(kin)=48.481 temperature=2.764 | | Etotal =139.177 grad(E)=0.247 E(BOND)=40.778 E(ANGL)=38.275 | | E(DIHE)=8.996 E(IMPR)=20.088 E(VDW )=66.100 E(ELEC)=159.253 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=8.930 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.02796 -0.00702 0.02321 ang. mom. [amu A/ps] : -2639.46536-225412.14954 84310.88808 kin. ener. [Kcal/mol] : 0.48161 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5585.899 E(kin)=6601.225 temperature=376.375 | | Etotal =-12187.124 grad(E)=30.755 E(BOND)=2281.201 E(ANGL)=1936.772 | | E(DIHE)=2867.548 E(IMPR)=463.839 E(VDW )=575.771 E(ELEC)=-20407.142 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=79.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6211.236 E(kin)=6631.554 temperature=378.104 | | Etotal =-12842.790 grad(E)=29.866 E(BOND)=2184.146 E(ANGL)=1700.692 | | E(DIHE)=2895.834 E(IMPR)=328.383 E(VDW )=617.771 E(ELEC)=-20647.430 | | E(HARM)=0.000 E(CDIH)=16.333 E(NCS )=0.000 E(NOE )=61.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5939.620 E(kin)=6654.710 temperature=379.425 | | Etotal =-12594.331 grad(E)=30.305 E(BOND)=2218.261 E(ANGL)=1844.183 | | E(DIHE)=2888.183 E(IMPR)=351.887 E(VDW )=536.821 E(ELEC)=-20511.799 | | E(HARM)=0.000 E(CDIH)=14.874 E(NCS )=0.000 E(NOE )=63.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.565 E(kin)=41.298 temperature=2.355 | | Etotal =180.656 grad(E)=0.282 E(BOND)=44.124 E(ANGL)=52.982 | | E(DIHE)=7.965 E(IMPR)=30.610 E(VDW )=32.422 E(ELEC)=88.567 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=7.003 | | 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 700639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6376.422 E(kin)=6575.931 temperature=374.933 | | Etotal =-12952.353 grad(E)=29.867 E(BOND)=2234.926 E(ANGL)=1728.653 | | E(DIHE)=2891.433 E(IMPR)=332.443 E(VDW )=566.554 E(ELEC)=-20781.278 | | E(HARM)=0.000 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=64.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6262.213 E(kin)=6595.720 temperature=376.061 | | Etotal =-12857.933 grad(E)=29.933 E(BOND)=2188.674 E(ANGL)=1772.786 | | E(DIHE)=2893.204 E(IMPR)=325.147 E(VDW )=609.834 E(ELEC)=-20726.618 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=65.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.170 E(kin)=41.721 temperature=2.379 | | Etotal =81.032 grad(E)=0.197 E(BOND)=35.664 E(ANGL)=27.984 | | E(DIHE)=7.539 E(IMPR)=12.347 E(VDW )=41.623 E(ELEC)=40.849 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=5.833 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6100.917 E(kin)=6625.215 temperature=377.743 | | Etotal =-12726.132 grad(E)=30.119 E(BOND)=2203.468 E(ANGL)=1808.484 | | E(DIHE)=2890.694 E(IMPR)=338.517 E(VDW )=573.327 E(ELEC)=-20619.209 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=64.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.960 E(kin)=50.922 temperature=2.903 | | Etotal =192.284 grad(E)=0.306 E(BOND)=42.758 E(ANGL)=55.403 | | E(DIHE)=8.151 E(IMPR)=26.898 E(VDW )=52.197 E(ELEC)=127.645 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6335.918 E(kin)=6576.139 temperature=374.945 | | Etotal =-12912.057 grad(E)=29.909 E(BOND)=2193.440 E(ANGL)=1848.876 | | E(DIHE)=2873.537 E(IMPR)=332.716 E(VDW )=601.094 E(ELEC)=-20831.413 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=66.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6320.779 E(kin)=6572.907 temperature=374.761 | | Etotal =-12893.686 grad(E)=29.852 E(BOND)=2181.667 E(ANGL)=1801.145 | | E(DIHE)=2882.908 E(IMPR)=325.309 E(VDW )=597.643 E(ELEC)=-20757.583 | | E(HARM)=0.000 E(CDIH)=14.506 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.998 E(kin)=35.801 temperature=2.041 | | Etotal =39.798 grad(E)=0.126 E(BOND)=35.907 E(ANGL)=23.320 | | E(DIHE)=5.694 E(IMPR)=13.396 E(VDW )=16.176 E(ELEC)=36.655 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=3.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6174.204 E(kin)=6607.779 temperature=376.749 | | Etotal =-12781.984 grad(E)=30.030 E(BOND)=2196.201 E(ANGL)=1806.038 | | E(DIHE)=2888.099 E(IMPR)=334.114 E(VDW )=581.433 E(ELEC)=-20665.333 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=63.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.969 E(kin)=52.573 temperature=2.998 | | Etotal =177.244 grad(E)=0.289 E(BOND)=41.883 E(ANGL)=47.324 | | E(DIHE)=8.281 E(IMPR)=24.102 E(VDW )=45.111 E(ELEC)=124.760 | | E(HARM)=0.000 E(CDIH)=3.880 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 | ------------------------------------------------------------------------------- NBONDS: found 703309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6363.586 E(kin)=6602.691 temperature=376.459 | | Etotal =-12966.277 grad(E)=29.603 E(BOND)=2178.063 E(ANGL)=1797.836 | | E(DIHE)=2871.711 E(IMPR)=313.801 E(VDW )=596.010 E(ELEC)=-20808.990 | | E(HARM)=0.000 E(CDIH)=18.182 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6353.513 E(kin)=6580.406 temperature=375.188 | | Etotal =-12933.919 grad(E)=29.759 E(BOND)=2177.679 E(ANGL)=1800.344 | | E(DIHE)=2867.779 E(IMPR)=323.708 E(VDW )=623.190 E(ELEC)=-20812.538 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=71.740 | | 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)=9.497 E(kin)=25.053 temperature=1.428 | | Etotal =25.106 grad(E)=0.123 E(BOND)=23.264 E(ANGL)=24.503 | | E(DIHE)=8.283 E(IMPR)=15.072 E(VDW )=27.964 E(ELEC)=16.884 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=7.093 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6219.031 E(kin)=6600.936 temperature=376.359 | | Etotal =-12819.967 grad(E)=29.962 E(BOND)=2191.570 E(ANGL)=1804.614 | | E(DIHE)=2883.019 E(IMPR)=331.513 E(VDW )=591.872 E(ELEC)=-20702.135 | | E(HARM)=0.000 E(CDIH)=14.227 E(NCS )=0.000 E(NOE )=65.352 | | 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 200 steps ----------------------- | E(kin)+E(total)=194.598 E(kin)=48.686 temperature=2.776 | | Etotal =167.474 grad(E)=0.283 E(BOND)=38.927 E(ANGL)=42.847 | | E(DIHE)=12.083 E(IMPR)=22.645 E(VDW )=45.262 E(ELEC)=125.730 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=7.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.03572 0.03512 0.06409 ang. mom. [amu A/ps] : 43264.58345 -36801.97105 249712.83749 kin. ener. [Kcal/mol] : 2.32637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6733.498 E(kin)=6090.932 temperature=347.280 | | Etotal =-12824.431 grad(E)=29.544 E(BOND)=2143.489 E(ANGL)=1848.735 | | E(DIHE)=2871.711 E(IMPR)=439.322 E(VDW )=596.010 E(ELEC)=-20808.990 | | E(HARM)=0.000 E(CDIH)=18.182 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 | ------------------------------------------------------------------------------- NBONDS: found 704662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7197.149 E(kin)=6088.599 temperature=347.147 | | Etotal =-13285.748 grad(E)=29.027 E(BOND)=2049.475 E(ANGL)=1750.833 | | E(DIHE)=2896.162 E(IMPR)=293.761 E(VDW )=606.395 E(ELEC)=-20965.509 | | E(HARM)=0.000 E(CDIH)=15.039 E(NCS )=0.000 E(NOE )=68.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7037.161 E(kin)=6195.997 temperature=353.271 | | Etotal =-13233.158 grad(E)=28.931 E(BOND)=2086.380 E(ANGL)=1725.624 | | E(DIHE)=2878.968 E(IMPR)=333.909 E(VDW )=559.643 E(ELEC)=-20899.005 | | E(HARM)=0.000 E(CDIH)=13.766 E(NCS )=0.000 E(NOE )=67.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.646 E(kin)=61.530 temperature=3.508 | | Etotal =157.732 grad(E)=0.330 E(BOND)=44.001 E(ANGL)=47.345 | | E(DIHE)=10.046 E(IMPR)=25.332 E(VDW )=23.171 E(ELEC)=78.357 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7319.326 E(kin)=6170.783 temperature=351.833 | | Etotal =-13490.109 grad(E)=28.424 E(BOND)=2070.273 E(ANGL)=1687.556 | | E(DIHE)=2909.797 E(IMPR)=305.018 E(VDW )=702.874 E(ELEC)=-21253.434 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=76.867 | | 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)=-7250.186 E(kin)=6154.886 temperature=350.927 | | Etotal =-13405.072 grad(E)=28.630 E(BOND)=2063.405 E(ANGL)=1707.602 | | E(DIHE)=2902.031 E(IMPR)=303.818 E(VDW )=712.218 E(ELEC)=-21175.109 | | E(HARM)=0.000 E(CDIH)=13.620 E(NCS )=0.000 E(NOE )=67.342 | | 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)=38.322 E(kin)=34.439 temperature=1.964 | | Etotal =52.513 grad(E)=0.222 E(BOND)=31.385 E(ANGL)=31.357 | | E(DIHE)=10.525 E(IMPR)=11.813 E(VDW )=52.537 E(ELEC)=78.732 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=4.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7143.674 E(kin)=6175.441 temperature=352.099 | | Etotal =-13319.115 grad(E)=28.780 E(BOND)=2074.892 E(ANGL)=1716.613 | | E(DIHE)=2890.500 E(IMPR)=318.863 E(VDW )=635.931 E(ELEC)=-21037.057 | | E(HARM)=0.000 E(CDIH)=13.693 E(NCS )=0.000 E(NOE )=67.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.908 E(kin)=53.931 temperature=3.075 | | Etotal =145.627 grad(E)=0.319 E(BOND)=39.906 E(ANGL)=41.153 | | E(DIHE)=15.454 E(IMPR)=24.839 E(VDW )=86.419 E(ELEC)=158.832 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7450.299 E(kin)=6120.347 temperature=348.957 | | Etotal =-13570.646 grad(E)=28.086 E(BOND)=2048.185 E(ANGL)=1667.897 | | E(DIHE)=2883.528 E(IMPR)=311.425 E(VDW )=739.958 E(ELEC)=-21287.307 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=58.997 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7389.151 E(kin)=6152.485 temperature=350.790 | | Etotal =-13541.635 grad(E)=28.426 E(BOND)=2045.883 E(ANGL)=1678.501 | | E(DIHE)=2895.698 E(IMPR)=311.594 E(VDW )=716.977 E(ELEC)=-21269.470 | | E(HARM)=0.000 E(CDIH)=10.933 E(NCS )=0.000 E(NOE )=68.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.436 E(kin)=43.491 temperature=2.480 | | Etotal =59.112 grad(E)=0.276 E(BOND)=29.805 E(ANGL)=28.463 | | E(DIHE)=8.215 E(IMPR)=7.382 E(VDW )=16.910 E(ELEC)=31.170 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=5.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7225.499 E(kin)=6167.789 temperature=351.662 | | Etotal =-13393.289 grad(E)=28.662 E(BOND)=2065.223 E(ANGL)=1703.909 | | E(DIHE)=2892.232 E(IMPR)=316.440 E(VDW )=662.946 E(ELEC)=-21114.528 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=67.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.696 E(kin)=51.833 temperature=2.955 | | Etotal =162.192 grad(E)=0.348 E(BOND)=39.304 E(ANGL)=41.496 | | E(DIHE)=13.701 E(IMPR)=21.006 E(VDW )=80.832 E(ELEC)=170.721 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=5.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7451.883 E(kin)=6129.538 temperature=349.482 | | Etotal =-13581.421 grad(E)=28.383 E(BOND)=2070.209 E(ANGL)=1628.314 | | E(DIHE)=2864.830 E(IMPR)=339.146 E(VDW )=684.460 E(ELEC)=-21272.279 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=90.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7426.663 E(kin)=6140.056 temperature=350.081 | | Etotal =-13566.719 grad(E)=28.365 E(BOND)=2035.978 E(ANGL)=1677.990 | | E(DIHE)=2877.844 E(IMPR)=322.150 E(VDW )=721.656 E(ELEC)=-21285.480 | | E(HARM)=0.000 E(CDIH)=12.248 E(NCS )=0.000 E(NOE )=70.896 | | 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)=21.599 E(kin)=37.158 temperature=2.119 | | Etotal =41.392 grad(E)=0.226 E(BOND)=24.083 E(ANGL)=27.353 | | E(DIHE)=9.536 E(IMPR)=17.416 E(VDW )=30.315 E(ELEC)=33.048 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=11.197 | | 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)=-7275.790 E(kin)=6160.856 temperature=351.267 | | Etotal =-13436.646 grad(E)=28.588 E(BOND)=2057.911 E(ANGL)=1697.429 | | E(DIHE)=2888.635 E(IMPR)=317.868 E(VDW )=677.623 E(ELEC)=-21157.266 | | E(HARM)=0.000 E(CDIH)=12.642 E(NCS )=0.000 E(NOE )=68.511 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.423 E(kin)=50.043 temperature=2.853 | | Etotal =160.616 grad(E)=0.346 E(BOND)=38.262 E(ANGL)=40.055 | | E(DIHE)=14.225 E(IMPR)=20.319 E(VDW )=76.003 E(ELEC)=166.169 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.00546 -0.00526 0.01896 ang. mom. [amu A/ps] : 18688.94489 86403.42750-243976.54293 kin. ener. [Kcal/mol] : 0.14659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7773.892 E(kin)=5656.033 temperature=322.484 | | Etotal =-13429.925 grad(E)=28.425 E(BOND)=2037.956 E(ANGL)=1676.405 | | E(DIHE)=2864.830 E(IMPR)=474.805 E(VDW )=684.460 E(ELEC)=-21272.279 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=90.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8152.272 E(kin)=5784.949 temperature=329.834 | | Etotal =-13937.221 grad(E)=27.604 E(BOND)=1994.751 E(ANGL)=1555.002 | | E(DIHE)=2884.720 E(IMPR)=307.328 E(VDW )=631.446 E(ELEC)=-21381.326 | | E(HARM)=0.000 E(CDIH)=13.664 E(NCS )=0.000 E(NOE )=57.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8026.304 E(kin)=5748.889 temperature=327.778 | | Etotal =-13775.193 grad(E)=27.999 E(BOND)=2015.458 E(ANGL)=1584.723 | | E(DIHE)=2880.467 E(IMPR)=333.073 E(VDW )=660.155 E(ELEC)=-21334.667 | | E(HARM)=0.000 E(CDIH)=11.476 E(NCS )=0.000 E(NOE )=74.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.965 E(kin)=47.496 temperature=2.708 | | Etotal =102.984 grad(E)=0.236 E(BOND)=33.022 E(ANGL)=30.541 | | E(DIHE)=6.395 E(IMPR)=33.809 E(VDW )=13.769 E(ELEC)=47.960 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=5.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8352.835 E(kin)=5717.258 temperature=325.975 | | Etotal =-14070.093 grad(E)=27.648 E(BOND)=2029.945 E(ANGL)=1493.841 | | E(DIHE)=2883.045 E(IMPR)=314.508 E(VDW )=762.498 E(ELEC)=-21656.134 | | E(HARM)=0.000 E(CDIH)=9.887 E(NCS )=0.000 E(NOE )=92.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8273.572 E(kin)=5723.965 temperature=326.357 | | Etotal =-13997.537 grad(E)=27.674 E(BOND)=1999.885 E(ANGL)=1541.436 | | E(DIHE)=2891.424 E(IMPR)=300.948 E(VDW )=681.534 E(ELEC)=-21492.433 | | E(HARM)=0.000 E(CDIH)=11.620 E(NCS )=0.000 E(NOE )=68.047 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.390 E(kin)=30.296 temperature=1.727 | | Etotal =55.128 grad(E)=0.129 E(BOND)=33.455 E(ANGL)=21.186 | | E(DIHE)=7.134 E(IMPR)=11.886 E(VDW )=52.989 E(ELEC)=111.337 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=9.524 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8149.938 E(kin)=5736.427 temperature=327.068 | | Etotal =-13886.365 grad(E)=27.836 E(BOND)=2007.672 E(ANGL)=1563.080 | | E(DIHE)=2885.946 E(IMPR)=317.011 E(VDW )=670.845 E(ELEC)=-21413.550 | | E(HARM)=0.000 E(CDIH)=11.548 E(NCS )=0.000 E(NOE )=71.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.535 E(kin)=41.739 temperature=2.380 | | Etotal =138.498 grad(E)=0.250 E(BOND)=34.139 E(ANGL)=34.048 | | E(DIHE)=8.713 E(IMPR)=30.003 E(VDW )=40.162 E(ELEC)=116.493 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=8.433 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8525.576 E(kin)=5662.222 temperature=322.837 | | Etotal =-14187.798 grad(E)=27.491 E(BOND)=1971.953 E(ANGL)=1560.947 | | E(DIHE)=2901.145 E(IMPR)=298.875 E(VDW )=785.960 E(ELEC)=-21779.510 | | E(HARM)=0.000 E(CDIH)=9.488 E(NCS )=0.000 E(NOE )=63.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8439.759 E(kin)=5720.263 temperature=326.146 | | Etotal =-14160.023 grad(E)=27.478 E(BOND)=1987.254 E(ANGL)=1545.363 | | E(DIHE)=2879.804 E(IMPR)=294.922 E(VDW )=792.477 E(ELEC)=-21743.446 | | E(HARM)=0.000 E(CDIH)=12.140 E(NCS )=0.000 E(NOE )=71.462 | | 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)=65.169 E(kin)=40.993 temperature=2.337 | | Etotal =74.267 grad(E)=0.188 E(BOND)=33.142 E(ANGL)=22.557 | | E(DIHE)=9.124 E(IMPR)=10.800 E(VDW )=26.413 E(ELEC)=58.820 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=9.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8246.545 E(kin)=5731.039 temperature=326.761 | | Etotal =-13977.584 grad(E)=27.717 E(BOND)=2000.866 E(ANGL)=1557.174 | | E(DIHE)=2883.899 E(IMPR)=309.648 E(VDW )=711.389 E(ELEC)=-21523.515 | | E(HARM)=0.000 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=71.210 | | 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 150 steps ----------------------- | E(kin)+E(total)=190.832 E(kin)=42.186 temperature=2.405 | | Etotal =176.828 grad(E)=0.286 E(BOND)=35.153 E(ANGL)=31.815 | | E(DIHE)=9.313 E(IMPR)=27.339 E(VDW )=67.790 E(ELEC)=185.432 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=8.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8562.293 E(kin)=5732.097 temperature=326.821 | | Etotal =-14294.390 grad(E)=27.460 E(BOND)=1986.806 E(ANGL)=1534.479 | | E(DIHE)=2870.114 E(IMPR)=305.225 E(VDW )=840.972 E(ELEC)=-21928.143 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=80.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8524.746 E(kin)=5706.738 temperature=325.375 | | Etotal =-14231.484 grad(E)=27.385 E(BOND)=1980.490 E(ANGL)=1531.873 | | E(DIHE)=2891.119 E(IMPR)=303.664 E(VDW )=790.816 E(ELEC)=-21812.013 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=70.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.026 E(kin)=36.350 temperature=2.073 | | Etotal =41.985 grad(E)=0.208 E(BOND)=33.520 E(ANGL)=23.020 | | E(DIHE)=7.744 E(IMPR)=7.924 E(VDW )=19.443 E(ELEC)=53.490 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=12.359 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8316.095 E(kin)=5724.964 temperature=326.414 | | Etotal =-14041.059 grad(E)=27.634 E(BOND)=1995.772 E(ANGL)=1550.849 | | E(DIHE)=2885.704 E(IMPR)=308.152 E(VDW )=731.246 E(ELEC)=-21595.639 | | E(HARM)=0.000 E(CDIH)=11.938 E(NCS )=0.000 E(NOE )=70.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.709 E(kin)=42.140 temperature=2.403 | | Etotal =189.681 grad(E)=0.305 E(BOND)=35.855 E(ANGL)=31.807 | | E(DIHE)=9.477 E(IMPR)=24.145 E(VDW )=68.732 E(ELEC)=205.207 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=9.821 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.00156 -0.00323 -0.02075 ang. mom. [amu A/ps] : -71115.32699 -82050.63588 152584.43538 kin. ener. [Kcal/mol] : 0.15597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8898.449 E(kin)=5260.482 temperature=299.931 | | Etotal =-14158.931 grad(E)=27.591 E(BOND)=1957.346 E(ANGL)=1579.979 | | E(DIHE)=2870.114 E(IMPR)=424.645 E(VDW )=840.972 E(ELEC)=-21928.143 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=80.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9358.863 E(kin)=5343.948 temperature=304.690 | | Etotal =-14702.811 grad(E)=26.936 E(BOND)=1936.208 E(ANGL)=1460.213 | | E(DIHE)=2886.197 E(IMPR)=301.125 E(VDW )=800.134 E(ELEC)=-22156.058 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=58.962 | | 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)=-9187.580 E(kin)=5320.072 temperature=303.329 | | Etotal =-14507.652 grad(E)=27.230 E(BOND)=1950.831 E(ANGL)=1492.975 | | E(DIHE)=2881.724 E(IMPR)=302.650 E(VDW )=789.638 E(ELEC)=-22007.909 | | E(HARM)=0.000 E(CDIH)=12.108 E(NCS )=0.000 E(NOE )=70.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.385 E(kin)=35.043 temperature=1.998 | | Etotal =125.147 grad(E)=0.212 E(BOND)=22.629 E(ANGL)=36.941 | | E(DIHE)=6.230 E(IMPR)=25.656 E(VDW )=19.249 E(ELEC)=63.823 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=11.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9575.886 E(kin)=5331.604 temperature=303.987 | | Etotal =-14907.490 grad(E)=26.766 E(BOND)=1910.564 E(ANGL)=1415.731 | | E(DIHE)=2877.902 E(IMPR)=293.375 E(VDW )=885.779 E(ELEC)=-22393.921 | | E(HARM)=0.000 E(CDIH)=11.618 E(NCS )=0.000 E(NOE )=91.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9503.879 E(kin)=5288.576 temperature=301.533 | | Etotal =-14792.454 grad(E)=26.837 E(BOND)=1912.153 E(ANGL)=1437.176 | | E(DIHE)=2878.390 E(IMPR)=296.555 E(VDW )=850.342 E(ELEC)=-22251.142 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=73.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.520 E(kin)=33.024 temperature=1.883 | | Etotal =59.747 grad(E)=0.205 E(BOND)=26.507 E(ANGL)=22.269 | | E(DIHE)=9.774 E(IMPR)=10.331 E(VDW )=45.449 E(ELEC)=68.386 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=7.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9345.729 E(kin)=5304.324 temperature=302.431 | | Etotal =-14650.053 grad(E)=27.034 E(BOND)=1931.492 E(ANGL)=1465.075 | | E(DIHE)=2880.057 E(IMPR)=299.603 E(VDW )=819.990 E(ELEC)=-22129.525 | | E(HARM)=0.000 E(CDIH)=11.239 E(NCS )=0.000 E(NOE )=72.016 | | 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 100 steps ----------------------- | E(kin)+E(total)=194.491 E(kin)=37.514 temperature=2.139 | | Etotal =172.899 grad(E)=0.286 E(BOND)=31.326 E(ANGL)=41.336 | | E(DIHE)=8.363 E(IMPR)=19.793 E(VDW )=46.253 E(ELEC)=138.440 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=9.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9565.159 E(kin)=5253.696 temperature=299.545 | | Etotal =-14818.855 grad(E)=26.855 E(BOND)=1918.059 E(ANGL)=1476.835 | | E(DIHE)=2869.245 E(IMPR)=268.555 E(VDW )=958.398 E(ELEC)=-22391.004 | | E(HARM)=0.000 E(CDIH)=11.472 E(NCS )=0.000 E(NOE )=69.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9599.596 E(kin)=5258.666 temperature=299.828 | | Etotal =-14858.262 grad(E)=26.680 E(BOND)=1906.227 E(ANGL)=1416.917 | | E(DIHE)=2878.317 E(IMPR)=284.318 E(VDW )=904.012 E(ELEC)=-22334.160 | | E(HARM)=0.000 E(CDIH)=12.203 E(NCS )=0.000 E(NOE )=73.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.389 E(kin)=25.304 temperature=1.443 | | Etotal =35.291 grad(E)=0.146 E(BOND)=22.154 E(ANGL)=26.872 | | E(DIHE)=5.110 E(IMPR)=8.880 E(VDW )=23.435 E(ELEC)=27.510 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9430.351 E(kin)=5289.105 temperature=301.563 | | Etotal =-14719.456 grad(E)=26.916 E(BOND)=1923.070 E(ANGL)=1449.023 | | E(DIHE)=2879.477 E(IMPR)=294.508 E(VDW )=847.997 E(ELEC)=-22197.737 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=72.645 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.344 E(kin)=40.186 temperature=2.291 | | Etotal =173.141 grad(E)=0.299 E(BOND)=30.979 E(ANGL)=43.534 | | E(DIHE)=7.484 E(IMPR)=18.422 E(VDW )=56.375 E(ELEC)=149.449 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=9.599 | | 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 725212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9645.057 E(kin)=5252.530 temperature=299.478 | | Etotal =-14897.587 grad(E)=26.727 E(BOND)=1883.317 E(ANGL)=1464.257 | | E(DIHE)=2881.287 E(IMPR)=308.540 E(VDW )=865.746 E(ELEC)=-22390.729 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=77.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9627.667 E(kin)=5271.390 temperature=300.553 | | Etotal =-14899.057 grad(E)=26.654 E(BOND)=1906.418 E(ANGL)=1437.714 | | E(DIHE)=2878.332 E(IMPR)=290.516 E(VDW )=930.324 E(ELEC)=-22426.235 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=73.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.017 E(kin)=26.984 temperature=1.539 | | Etotal =31.663 grad(E)=0.169 E(BOND)=26.771 E(ANGL)=22.432 | | E(DIHE)=5.327 E(IMPR)=17.920 E(VDW )=26.763 E(ELEC)=20.829 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=6.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9479.680 E(kin)=5284.676 temperature=301.311 | | Etotal =-14764.356 grad(E)=26.851 E(BOND)=1918.907 E(ANGL)=1446.195 | | E(DIHE)=2879.191 E(IMPR)=293.510 E(VDW )=868.579 E(ELEC)=-22254.861 | | E(HARM)=0.000 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=72.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.131 E(kin)=38.106 temperature=2.173 | | Etotal =169.653 grad(E)=0.295 E(BOND)=30.837 E(ANGL)=39.638 | | E(DIHE)=7.025 E(IMPR)=18.379 E(VDW )=61.915 E(ELEC)=163.246 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=8.869 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.01182 0.00573 0.01483 ang. mom. [amu A/ps] :-212260.65336 -79295.81580 -48846.26254 kin. ener. [Kcal/mol] : 0.13802 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9976.469 E(kin)=4807.068 temperature=274.080 | | Etotal =-14783.537 grad(E)=26.986 E(BOND)=1855.143 E(ANGL)=1508.207 | | E(DIHE)=2881.287 E(IMPR)=406.813 E(VDW )=865.746 E(ELEC)=-22390.729 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=77.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10485.475 E(kin)=4761.687 temperature=271.492 | | Etotal =-15247.162 grad(E)=26.325 E(BOND)=1838.557 E(ANGL)=1370.336 | | E(DIHE)=2875.763 E(IMPR)=292.001 E(VDW )=877.330 E(ELEC)=-22574.693 | | E(HARM)=0.000 E(CDIH)=10.829 E(NCS )=0.000 E(NOE )=62.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10289.596 E(kin)=4884.064 temperature=278.470 | | Etotal =-15173.660 grad(E)=26.308 E(BOND)=1849.387 E(ANGL)=1361.614 | | E(DIHE)=2895.406 E(IMPR)=296.708 E(VDW )=891.683 E(ELEC)=-22552.337 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=72.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.548 E(kin)=51.613 temperature=2.943 | | Etotal =134.185 grad(E)=0.286 E(BOND)=36.642 E(ANGL)=36.383 | | E(DIHE)=7.408 E(IMPR)=20.327 E(VDW )=23.913 E(ELEC)=69.977 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=7.314 | | 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 727555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10547.809 E(kin)=4910.186 temperature=279.959 | | Etotal =-15457.995 grad(E)=25.818 E(BOND)=1785.357 E(ANGL)=1346.231 | | E(DIHE)=2878.185 E(IMPR)=269.685 E(VDW )=927.105 E(ELEC)=-22764.050 | | E(HARM)=0.000 E(CDIH)=8.153 E(NCS )=0.000 E(NOE )=91.340 | | 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)=-10525.803 E(kin)=4834.635 temperature=275.651 | | Etotal =-15360.438 grad(E)=25.982 E(BOND)=1814.030 E(ANGL)=1353.179 | | E(DIHE)=2871.135 E(IMPR)=285.782 E(VDW )=914.231 E(ELEC)=-22685.883 | | E(HARM)=0.000 E(CDIH)=11.212 E(NCS )=0.000 E(NOE )=75.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.180 E(kin)=35.198 temperature=2.007 | | Etotal =36.141 grad(E)=0.252 E(BOND)=36.370 E(ANGL)=33.171 | | E(DIHE)=6.711 E(IMPR)=11.101 E(VDW )=57.078 E(ELEC)=69.031 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=11.887 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10407.699 E(kin)=4859.350 temperature=277.060 | | Etotal =-15267.049 grad(E)=26.145 E(BOND)=1831.708 E(ANGL)=1357.397 | | E(DIHE)=2883.270 E(IMPR)=291.245 E(VDW )=902.957 E(ELEC)=-22619.110 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=74.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.863 E(kin)=50.618 temperature=2.886 | | Etotal =135.563 grad(E)=0.315 E(BOND)=40.562 E(ANGL)=35.069 | | E(DIHE)=14.044 E(IMPR)=17.264 E(VDW )=45.188 E(ELEC)=96.383 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=10.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10602.753 E(kin)=4840.413 temperature=275.981 | | Etotal =-15443.166 grad(E)=25.498 E(BOND)=1787.464 E(ANGL)=1333.233 | | E(DIHE)=2860.674 E(IMPR)=285.759 E(VDW )=1030.096 E(ELEC)=-22817.709 | | E(HARM)=0.000 E(CDIH)=11.403 E(NCS )=0.000 E(NOE )=65.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10604.587 E(kin)=4827.381 temperature=275.238 | | Etotal =-15431.968 grad(E)=25.861 E(BOND)=1809.193 E(ANGL)=1343.953 | | E(DIHE)=2875.065 E(IMPR)=274.010 E(VDW )=985.991 E(ELEC)=-22804.260 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=72.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.802 E(kin)=35.615 temperature=2.031 | | Etotal =34.037 grad(E)=0.227 E(BOND)=30.309 E(ANGL)=28.532 | | E(DIHE)=7.749 E(IMPR)=14.496 E(VDW )=25.074 E(ELEC)=31.250 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=7.856 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10473.329 E(kin)=4848.693 temperature=276.453 | | Etotal =-15322.022 grad(E)=26.050 E(BOND)=1824.203 E(ANGL)=1352.916 | | E(DIHE)=2880.535 E(IMPR)=285.500 E(VDW )=930.635 E(ELEC)=-22680.827 | | E(HARM)=0.000 E(CDIH)=11.294 E(NCS )=0.000 E(NOE )=73.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.421 E(kin)=48.560 temperature=2.769 | | Etotal =136.681 grad(E)=0.318 E(BOND)=38.932 E(ANGL)=33.636 | | E(DIHE)=12.902 E(IMPR)=18.296 E(VDW )=55.705 E(ELEC)=118.897 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=9.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10676.939 E(kin)=4847.589 temperature=276.390 | | Etotal =-15524.527 grad(E)=25.611 E(BOND)=1778.031 E(ANGL)=1338.420 | | E(DIHE)=2886.844 E(IMPR)=290.339 E(VDW )=1116.152 E(ELEC)=-23005.826 | | E(HARM)=0.000 E(CDIH)=7.735 E(NCS )=0.000 E(NOE )=63.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10624.551 E(kin)=4833.496 temperature=275.586 | | Etotal =-15458.048 grad(E)=25.833 E(BOND)=1818.785 E(ANGL)=1331.436 | | E(DIHE)=2877.418 E(IMPR)=276.985 E(VDW )=1061.103 E(ELEC)=-22901.383 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=67.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.351 E(kin)=33.012 temperature=1.882 | | Etotal =40.578 grad(E)=0.231 E(BOND)=24.150 E(ANGL)=29.297 | | E(DIHE)=11.635 E(IMPR)=14.069 E(VDW )=21.092 E(ELEC)=50.667 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=3.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10511.134 E(kin)=4844.894 temperature=276.236 | | Etotal =-15356.028 grad(E)=25.996 E(BOND)=1822.849 E(ANGL)=1347.546 | | E(DIHE)=2879.756 E(IMPR)=283.371 E(VDW )=963.252 E(ELEC)=-22735.966 | | E(HARM)=0.000 E(CDIH)=11.005 E(NCS )=0.000 E(NOE )=72.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.457 E(kin)=45.654 temperature=2.603 | | Etotal =133.762 grad(E)=0.313 E(BOND)=35.890 E(ANGL)=33.906 | | E(DIHE)=12.670 E(IMPR)=17.724 E(VDW )=75.034 E(ELEC)=142.706 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=8.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.00702 0.02336 0.00168 ang. mom. [amu A/ps] : 195066.07846 46799.16762-167625.85250 kin. ener. [Kcal/mol] : 0.21016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11042.076 E(kin)=4377.901 temperature=249.610 | | Etotal =-15419.978 grad(E)=26.023 E(BOND)=1750.650 E(ANGL)=1380.085 | | E(DIHE)=2886.844 E(IMPR)=380.606 E(VDW )=1116.152 E(ELEC)=-23005.826 | | E(HARM)=0.000 E(CDIH)=7.735 E(NCS )=0.000 E(NOE )=63.776 | | 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 733369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11613.305 E(kin)=4401.842 temperature=250.975 | | Etotal =-16015.147 grad(E)=24.528 E(BOND)=1710.421 E(ANGL)=1256.031 | | E(DIHE)=2867.043 E(IMPR)=260.892 E(VDW )=999.643 E(ELEC)=-23189.870 | | E(HARM)=0.000 E(CDIH)=13.311 E(NCS )=0.000 E(NOE )=67.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11386.909 E(kin)=4454.299 temperature=253.966 | | Etotal =-15841.208 grad(E)=24.882 E(BOND)=1718.180 E(ANGL)=1243.118 | | E(DIHE)=2883.708 E(IMPR)=282.219 E(VDW )=1027.323 E(ELEC)=-23078.279 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=73.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.323 E(kin)=39.659 temperature=2.261 | | Etotal =146.327 grad(E)=0.293 E(BOND)=35.091 E(ANGL)=34.897 | | E(DIHE)=15.707 E(IMPR)=18.785 E(VDW )=37.286 E(ELEC)=51.016 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11731.775 E(kin)=4407.039 temperature=251.272 | | Etotal =-16138.813 grad(E)=24.170 E(BOND)=1695.361 E(ANGL)=1227.955 | | E(DIHE)=2872.516 E(IMPR)=248.582 E(VDW )=1082.710 E(ELEC)=-23349.474 | | E(HARM)=0.000 E(CDIH)=5.306 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11684.025 E(kin)=4398.870 temperature=250.806 | | Etotal =-16082.895 grad(E)=24.462 E(BOND)=1687.481 E(ANGL)=1224.559 | | E(DIHE)=2872.456 E(IMPR)=261.207 E(VDW )=1037.994 E(ELEC)=-23246.752 | | E(HARM)=0.000 E(CDIH)=9.574 E(NCS )=0.000 E(NOE )=70.586 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.895 E(kin)=26.723 temperature=1.524 | | Etotal =41.861 grad(E)=0.194 E(BOND)=40.101 E(ANGL)=22.441 | | E(DIHE)=7.522 E(IMPR)=11.227 E(VDW )=38.662 E(ELEC)=60.224 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11535.467 E(kin)=4426.585 temperature=252.386 | | Etotal =-15962.052 grad(E)=24.672 E(BOND)=1702.831 E(ANGL)=1233.838 | | E(DIHE)=2878.082 E(IMPR)=271.713 E(VDW )=1032.659 E(ELEC)=-23162.515 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=72.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.113 E(kin)=43.722 temperature=2.493 | | Etotal =161.818 grad(E)=0.326 E(BOND)=40.686 E(ANGL)=30.770 | | E(DIHE)=13.539 E(IMPR)=18.704 E(VDW )=38.353 E(ELEC)=101.047 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=4.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11802.269 E(kin)=4400.798 temperature=250.916 | | Etotal =-16203.067 grad(E)=24.058 E(BOND)=1699.399 E(ANGL)=1196.529 | | E(DIHE)=2867.012 E(IMPR)=260.176 E(VDW )=1057.208 E(ELEC)=-23358.028 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=60.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11781.069 E(kin)=4393.005 temperature=250.471 | | Etotal =-16174.074 grad(E)=24.342 E(BOND)=1684.168 E(ANGL)=1208.007 | | E(DIHE)=2867.679 E(IMPR)=253.896 E(VDW )=1068.957 E(ELEC)=-23335.383 | | E(HARM)=0.000 E(CDIH)=9.046 E(NCS )=0.000 E(NOE )=69.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.114 E(kin)=29.184 temperature=1.664 | | Etotal =32.063 grad(E)=0.153 E(BOND)=36.284 E(ANGL)=26.908 | | E(DIHE)=4.704 E(IMPR)=10.173 E(VDW )=18.947 E(ELEC)=29.568 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=8.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11617.334 E(kin)=4415.391 temperature=251.748 | | Etotal =-16032.726 grad(E)=24.562 E(BOND)=1696.610 E(ANGL)=1225.228 | | E(DIHE)=2874.614 E(IMPR)=265.774 E(VDW )=1044.758 E(ELEC)=-23220.138 | | E(HARM)=0.000 E(CDIH)=9.084 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 150 steps ----------------------- | E(kin)+E(total)=196.154 E(kin)=42.531 temperature=2.425 | | Etotal =166.701 grad(E)=0.321 E(BOND)=40.247 E(ANGL)=31.950 | | E(DIHE)=12.395 E(IMPR)=18.392 E(VDW )=37.324 E(ELEC)=117.214 | | E(HARM)=0.000 E(CDIH)=2.911 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 734498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11786.624 E(kin)=4397.167 temperature=250.709 | | Etotal =-16183.791 grad(E)=24.416 E(BOND)=1737.250 E(ANGL)=1206.856 | | E(DIHE)=2873.715 E(IMPR)=236.484 E(VDW )=977.353 E(ELEC)=-23299.589 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=75.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11788.787 E(kin)=4383.319 temperature=249.919 | | Etotal =-16172.107 grad(E)=24.318 E(BOND)=1677.500 E(ANGL)=1208.858 | | E(DIHE)=2872.170 E(IMPR)=253.712 E(VDW )=1019.943 E(ELEC)=-23284.783 | | E(HARM)=0.000 E(CDIH)=11.431 E(NCS )=0.000 E(NOE )=69.062 | | 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)=8.533 E(kin)=19.513 temperature=1.113 | | Etotal =20.717 grad(E)=0.178 E(BOND)=30.520 E(ANGL)=18.813 | | E(DIHE)=4.965 E(IMPR)=9.370 E(VDW )=24.441 E(ELEC)=35.575 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=4.103 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11660.198 E(kin)=4407.373 temperature=251.291 | | Etotal =-16067.571 grad(E)=24.501 E(BOND)=1691.832 E(ANGL)=1221.136 | | E(DIHE)=2874.003 E(IMPR)=262.759 E(VDW )=1038.554 E(ELEC)=-23236.299 | | E(HARM)=0.000 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=70.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.438 E(kin)=40.555 temperature=2.312 | | Etotal =156.817 grad(E)=0.310 E(BOND)=38.938 E(ANGL)=30.072 | | E(DIHE)=11.068 E(IMPR)=17.405 E(VDW )=36.189 E(ELEC)=106.791 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=5.551 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.01848 -0.00689 0.01299 ang. mom. [amu A/ps] : -32692.36299 -83724.54541 49483.25085 kin. ener. [Kcal/mol] : 0.19612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12099.285 E(kin)=3994.246 temperature=227.736 | | Etotal =-16093.531 grad(E)=24.884 E(BOND)=1711.680 E(ANGL)=1246.435 | | E(DIHE)=2873.715 E(IMPR)=312.734 E(VDW )=977.353 E(ELEC)=-23299.589 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=75.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12627.997 E(kin)=3962.378 temperature=225.919 | | Etotal =-16590.375 grad(E)=23.985 E(BOND)=1659.657 E(ANGL)=1097.467 | | E(DIHE)=2875.946 E(IMPR)=250.160 E(VDW )=1151.097 E(ELEC)=-23691.941 | | E(HARM)=0.000 E(CDIH)=5.349 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12425.695 E(kin)=4010.510 temperature=228.663 | | Etotal =-16436.205 grad(E)=24.203 E(BOND)=1624.977 E(ANGL)=1156.457 | | E(DIHE)=2877.429 E(IMPR)=261.668 E(VDW )=1059.065 E(ELEC)=-23494.548 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=68.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.880 E(kin)=35.726 temperature=2.037 | | Etotal =130.441 grad(E)=0.251 E(BOND)=30.024 E(ANGL)=33.413 | | E(DIHE)=2.523 E(IMPR)=14.411 E(VDW )=46.328 E(ELEC)=117.831 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12772.351 E(kin)=3957.324 temperature=225.631 | | Etotal =-16729.675 grad(E)=23.848 E(BOND)=1645.530 E(ANGL)=1140.231 | | E(DIHE)=2867.852 E(IMPR)=239.736 E(VDW )=1201.579 E(ELEC)=-23903.237 | | E(HARM)=0.000 E(CDIH)=10.068 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12682.639 E(kin)=3963.673 temperature=225.993 | | Etotal =-16646.311 grad(E)=23.831 E(BOND)=1605.690 E(ANGL)=1128.890 | | E(DIHE)=2864.442 E(IMPR)=256.661 E(VDW )=1192.056 E(ELEC)=-23772.000 | | E(HARM)=0.000 E(CDIH)=9.002 E(NCS )=0.000 E(NOE )=68.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.816 E(kin)=24.307 temperature=1.386 | | Etotal =50.168 grad(E)=0.143 E(BOND)=32.149 E(ANGL)=18.209 | | E(DIHE)=5.161 E(IMPR)=12.146 E(VDW )=14.309 E(ELEC)=57.662 | | E(HARM)=0.000 E(CDIH)=1.250 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 100 steps ----------------------------- | E(kin)+E(total)=-12554.167 E(kin)=3987.091 temperature=227.328 | | Etotal =-16541.258 grad(E)=24.017 E(BOND)=1615.334 E(ANGL)=1142.674 | | E(DIHE)=2870.935 E(IMPR)=259.164 E(VDW )=1125.560 E(ELEC)=-23633.274 | | E(HARM)=0.000 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=68.909 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.266 E(kin)=38.497 temperature=2.195 | | Etotal =144.229 grad(E)=0.276 E(BOND)=32.566 E(ANGL)=30.232 | | E(DIHE)=7.659 E(IMPR)=13.559 E(VDW )=74.814 E(ELEC)=166.882 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=5.240 | | 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 741592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12781.862 E(kin)=3952.043 temperature=225.330 | | Etotal =-16733.905 grad(E)=23.916 E(BOND)=1628.474 E(ANGL)=1110.320 | | E(DIHE)=2865.081 E(IMPR)=268.864 E(VDW )=1286.950 E(ELEC)=-23973.372 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=71.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12796.796 E(kin)=3948.094 temperature=225.104 | | Etotal =-16744.890 grad(E)=23.660 E(BOND)=1594.032 E(ANGL)=1122.803 | | E(DIHE)=2869.950 E(IMPR)=254.100 E(VDW )=1225.227 E(ELEC)=-23891.402 | | E(HARM)=0.000 E(CDIH)=10.547 E(NCS )=0.000 E(NOE )=69.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.644 E(kin)=26.056 temperature=1.486 | | Etotal =25.704 grad(E)=0.198 E(BOND)=34.709 E(ANGL)=19.063 | | E(DIHE)=4.352 E(IMPR)=10.243 E(VDW )=32.990 E(ELEC)=35.839 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12635.043 E(kin)=3974.092 temperature=226.587 | | Etotal =-16609.135 grad(E)=23.898 E(BOND)=1608.233 E(ANGL)=1136.050 | | E(DIHE)=2870.607 E(IMPR)=257.476 E(VDW )=1158.783 E(ELEC)=-23719.317 | | E(HARM)=0.000 E(CDIH)=9.809 E(NCS )=0.000 E(NOE )=69.224 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.761 E(kin)=39.399 temperature=2.246 | | Etotal =152.653 grad(E)=0.304 E(BOND)=34.777 E(ANGL)=28.604 | | E(DIHE)=6.756 E(IMPR)=12.777 E(VDW )=79.383 E(ELEC)=183.851 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=4.937 | | 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 744917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12893.117 E(kin)=3974.881 temperature=226.632 | | Etotal =-16867.998 grad(E)=23.419 E(BOND)=1594.502 E(ANGL)=1132.675 | | E(DIHE)=2874.316 E(IMPR)=232.098 E(VDW )=1169.975 E(ELEC)=-23947.588 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=67.639 | | 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)=-12873.373 E(kin)=3959.977 temperature=225.782 | | Etotal =-16833.350 grad(E)=23.544 E(BOND)=1588.830 E(ANGL)=1113.684 | | E(DIHE)=2867.933 E(IMPR)=253.886 E(VDW )=1247.349 E(ELEC)=-23983.592 | | E(HARM)=0.000 E(CDIH)=9.276 E(NCS )=0.000 E(NOE )=69.285 | | 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)=38.693 E(kin)=26.323 temperature=1.501 | | Etotal =35.461 grad(E)=0.207 E(BOND)=34.207 E(ANGL)=19.841 | | E(DIHE)=4.142 E(IMPR)=10.977 E(VDW )=26.424 E(ELEC)=42.532 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=3.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12694.626 E(kin)=3970.563 temperature=226.385 | | Etotal =-16665.189 grad(E)=23.810 E(BOND)=1603.382 E(ANGL)=1130.459 | | E(DIHE)=2869.939 E(IMPR)=256.579 E(VDW )=1180.924 E(ELEC)=-23785.386 | | E(HARM)=0.000 E(CDIH)=9.676 E(NCS )=0.000 E(NOE )=69.239 | | 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 200 steps ----------------------- | E(kin)+E(total)=188.495 E(kin)=37.078 temperature=2.114 | | Etotal =164.977 grad(E)=0.321 E(BOND)=35.640 E(ANGL)=28.388 | | E(DIHE)=6.313 E(IMPR)=12.449 E(VDW )=79.822 E(ELEC)=197.227 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=4.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.01039 -0.02162 -0.00387 ang. mom. [amu A/ps] : 90128.47547 163322.86275 -65158.18888 kin. ener. [Kcal/mol] : 0.20760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13339.025 E(kin)=3493.615 temperature=199.192 | | Etotal =-16832.640 grad(E)=23.580 E(BOND)=1572.323 E(ANGL)=1172.203 | | E(DIHE)=2874.316 E(IMPR)=250.107 E(VDW )=1169.975 E(ELEC)=-23947.588 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=67.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13720.362 E(kin)=3523.273 temperature=200.883 | | Etotal =-17243.635 grad(E)=22.708 E(BOND)=1511.895 E(ANGL)=1045.889 | | E(DIHE)=2866.082 E(IMPR)=230.749 E(VDW )=1270.466 E(ELEC)=-24247.173 | | E(HARM)=0.000 E(CDIH)=14.107 E(NCS )=0.000 E(NOE )=64.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13567.463 E(kin)=3555.005 temperature=202.692 | | Etotal =-17122.468 grad(E)=22.880 E(BOND)=1527.016 E(ANGL)=1055.424 | | E(DIHE)=2865.977 E(IMPR)=238.115 E(VDW )=1204.735 E(ELEC)=-24089.487 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=66.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.913 E(kin)=31.910 temperature=1.819 | | Etotal =117.654 grad(E)=0.266 E(BOND)=32.783 E(ANGL)=29.401 | | E(DIHE)=4.509 E(IMPR)=11.665 E(VDW )=30.084 E(ELEC)=99.678 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=2.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13848.053 E(kin)=3503.038 temperature=199.729 | | Etotal =-17351.091 grad(E)=22.639 E(BOND)=1555.584 E(ANGL)=996.512 | | E(DIHE)=2876.419 E(IMPR)=220.886 E(VDW )=1251.383 E(ELEC)=-24328.815 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=68.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13792.289 E(kin)=3523.031 temperature=200.869 | | Etotal =-17315.321 grad(E)=22.541 E(BOND)=1509.073 E(ANGL)=1021.717 | | E(DIHE)=2868.078 E(IMPR)=228.558 E(VDW )=1272.788 E(ELEC)=-24296.791 | | E(HARM)=0.000 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=70.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.268 E(kin)=17.186 temperature=0.980 | | Etotal =41.646 grad(E)=0.174 E(BOND)=33.998 E(ANGL)=16.323 | | E(DIHE)=5.108 E(IMPR)=7.543 E(VDW )=20.739 E(ELEC)=28.614 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13679.876 E(kin)=3539.018 temperature=201.781 | | Etotal =-17218.894 grad(E)=22.710 E(BOND)=1518.045 E(ANGL)=1038.570 | | E(DIHE)=2867.027 E(IMPR)=233.337 E(VDW )=1238.761 E(ELEC)=-24193.139 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=68.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.940 E(kin)=30.206 temperature=1.722 | | Etotal =130.715 grad(E)=0.282 E(BOND)=34.580 E(ANGL)=29.146 | | E(DIHE)=4.931 E(IMPR)=10.924 E(VDW )=42.724 E(ELEC)=126.969 | | E(HARM)=0.000 E(CDIH)=2.451 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 | ------------------------------------------------------------------------------- NBONDS: found 747543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13839.126 E(kin)=3538.958 temperature=201.777 | | Etotal =-17378.084 grad(E)=22.192 E(BOND)=1541.885 E(ANGL)=991.905 | | E(DIHE)=2881.081 E(IMPR)=217.937 E(VDW )=1225.920 E(ELEC)=-24311.287 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=67.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13829.744 E(kin)=3506.570 temperature=199.930 | | Etotal =-17336.314 grad(E)=22.500 E(BOND)=1505.510 E(ANGL)=1014.064 | | E(DIHE)=2870.939 E(IMPR)=227.940 E(VDW )=1233.834 E(ELEC)=-24262.068 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=66.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.700 E(kin)=18.094 temperature=1.032 | | Etotal =19.844 grad(E)=0.192 E(BOND)=35.135 E(ANGL)=17.321 | | E(DIHE)=5.575 E(IMPR)=9.269 E(VDW )=19.429 E(ELEC)=32.491 | | E(HARM)=0.000 E(CDIH)=1.691 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13729.832 E(kin)=3528.202 temperature=201.164 | | Etotal =-17258.034 grad(E)=22.640 E(BOND)=1513.867 E(ANGL)=1030.401 | | E(DIHE)=2868.331 E(IMPR)=231.538 E(VDW )=1237.119 E(ELEC)=-24216.116 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=68.148 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.072 E(kin)=30.844 temperature=1.759 | | Etotal =120.773 grad(E)=0.274 E(BOND)=35.264 E(ANGL)=28.280 | | E(DIHE)=5.475 E(IMPR)=10.708 E(VDW )=36.717 E(ELEC)=110.250 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13920.539 E(kin)=3493.986 temperature=199.213 | | Etotal =-17414.525 grad(E)=22.472 E(BOND)=1562.202 E(ANGL)=1002.991 | | E(DIHE)=2874.276 E(IMPR)=220.738 E(VDW )=1355.564 E(ELEC)=-24506.807 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=68.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13864.109 E(kin)=3517.055 temperature=200.528 | | Etotal =-17381.164 grad(E)=22.495 E(BOND)=1515.652 E(ANGL)=1008.157 | | E(DIHE)=2872.797 E(IMPR)=220.983 E(VDW )=1300.716 E(ELEC)=-24374.955 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=66.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.340 E(kin)=24.874 temperature=1.418 | | Etotal =43.108 grad(E)=0.216 E(BOND)=32.062 E(ANGL)=14.005 | | E(DIHE)=4.134 E(IMPR)=6.885 E(VDW )=33.087 E(ELEC)=73.694 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=7.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13763.402 E(kin)=3525.415 temperature=201.005 | | Etotal =-17288.817 grad(E)=22.604 E(BOND)=1514.313 E(ANGL)=1024.840 | | E(DIHE)=2869.448 E(IMPR)=228.899 E(VDW )=1253.018 E(ELEC)=-24255.825 | | E(HARM)=0.000 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=67.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.489 E(kin)=29.858 temperature=1.702 | | Etotal =119.360 grad(E)=0.268 E(BOND)=34.500 E(ANGL)=27.233 | | E(DIHE)=5.522 E(IMPR)=10.896 E(VDW )=45.201 E(ELEC)=123.307 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=5.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.01911 -0.01498 -0.00228 ang. mom. [amu A/ps] : 23421.53830 150539.99046 -50336.15149 kin. ener. [Kcal/mol] : 0.20915 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14404.249 E(kin)=2987.975 temperature=170.362 | | Etotal =-17392.224 grad(E)=22.537 E(BOND)=1540.165 E(ANGL)=1036.456 | | E(DIHE)=2874.276 E(IMPR)=231.613 E(VDW )=1355.564 E(ELEC)=-24506.807 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=68.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14737.329 E(kin)=3067.860 temperature=174.917 | | Etotal =-17805.189 grad(E)=21.509 E(BOND)=1471.513 E(ANGL)=898.560 | | E(DIHE)=2874.687 E(IMPR)=191.909 E(VDW )=1307.070 E(ELEC)=-24626.211 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=72.102 | | 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)=-14627.003 E(kin)=3111.238 temperature=177.390 | | Etotal =-17738.240 grad(E)=21.569 E(BOND)=1445.040 E(ANGL)=924.440 | | E(DIHE)=2873.406 E(IMPR)=204.541 E(VDW )=1294.342 E(ELEC)=-24559.602 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=70.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.520 E(kin)=38.847 temperature=2.215 | | Etotal =97.939 grad(E)=0.294 E(BOND)=38.279 E(ANGL)=31.716 | | E(DIHE)=3.201 E(IMPR)=9.945 E(VDW )=27.786 E(ELEC)=33.182 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=7.521 | | 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 751889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14887.193 E(kin)=3075.034 temperature=175.326 | | Etotal =-17962.226 grad(E)=21.169 E(BOND)=1467.543 E(ANGL)=886.755 | | E(DIHE)=2869.397 E(IMPR)=187.107 E(VDW )=1420.932 E(ELEC)=-24867.231 | | E(HARM)=0.000 E(CDIH)=9.124 E(NCS )=0.000 E(NOE )=64.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14838.242 E(kin)=3087.404 temperature=176.031 | | Etotal =-17925.646 grad(E)=21.195 E(BOND)=1427.829 E(ANGL)=904.128 | | E(DIHE)=2861.734 E(IMPR)=197.889 E(VDW )=1377.771 E(ELEC)=-24767.657 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=65.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.139 E(kin)=20.109 temperature=1.147 | | Etotal =38.494 grad(E)=0.149 E(BOND)=38.309 E(ANGL)=15.126 | | E(DIHE)=4.382 E(IMPR)=6.810 E(VDW )=40.490 E(ELEC)=76.235 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=3.647 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14732.622 E(kin)=3099.321 temperature=176.711 | | Etotal =-17831.943 grad(E)=21.382 E(BOND)=1436.434 E(ANGL)=914.284 | | E(DIHE)=2867.570 E(IMPR)=201.215 E(VDW )=1336.056 E(ELEC)=-24663.629 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=68.124 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.295 E(kin)=33.147 temperature=1.890 | | Etotal =119.654 grad(E)=0.299 E(BOND)=39.249 E(ANGL)=26.842 | | E(DIHE)=6.985 E(IMPR)=9.149 E(VDW )=54.276 E(ELEC)=119.492 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=6.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14953.909 E(kin)=3060.413 temperature=174.492 | | Etotal =-18014.322 grad(E)=21.032 E(BOND)=1439.093 E(ANGL)=874.412 | | E(DIHE)=2860.388 E(IMPR)=188.649 E(VDW )=1395.562 E(ELEC)=-24848.874 | | E(HARM)=0.000 E(CDIH)=11.919 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14932.869 E(kin)=3077.684 temperature=175.477 | | Etotal =-18010.552 grad(E)=20.980 E(BOND)=1416.847 E(ANGL)=890.720 | | E(DIHE)=2860.732 E(IMPR)=200.393 E(VDW )=1426.684 E(ELEC)=-24881.943 | | E(HARM)=0.000 E(CDIH)=9.230 E(NCS )=0.000 E(NOE )=66.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.116 E(kin)=16.046 temperature=0.915 | | Etotal =16.926 grad(E)=0.144 E(BOND)=23.480 E(ANGL)=18.135 | | E(DIHE)=3.974 E(IMPR)=8.232 E(VDW )=26.449 E(ELEC)=39.812 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14799.371 E(kin)=3092.108 temperature=176.300 | | Etotal =-17891.479 grad(E)=21.248 E(BOND)=1429.905 E(ANGL)=906.429 | | E(DIHE)=2865.291 E(IMPR)=200.941 E(VDW )=1366.266 E(ELEC)=-24736.401 | | E(HARM)=0.000 E(CDIH)=8.411 E(NCS )=0.000 E(NOE )=67.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.471 E(kin)=30.370 temperature=1.732 | | Etotal =129.342 grad(E)=0.320 E(BOND)=36.001 E(ANGL)=26.709 | | E(DIHE)=6.941 E(IMPR)=8.862 E(VDW )=63.421 E(ELEC)=143.661 | | E(HARM)=0.000 E(CDIH)=1.929 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 755680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14899.790 E(kin)=3087.278 temperature=176.024 | | Etotal =-17987.068 grad(E)=21.000 E(BOND)=1415.287 E(ANGL)=923.532 | | E(DIHE)=2856.489 E(IMPR)=208.431 E(VDW )=1320.733 E(ELEC)=-24789.747 | | E(HARM)=0.000 E(CDIH)=9.759 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14925.488 E(kin)=3062.982 temperature=174.639 | | Etotal =-17988.470 grad(E)=20.954 E(BOND)=1423.005 E(ANGL)=902.053 | | E(DIHE)=2856.350 E(IMPR)=197.098 E(VDW )=1360.930 E(ELEC)=-24805.320 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=68.833 | | 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)=14.905 E(kin)=14.580 temperature=0.831 | | Etotal =18.954 grad(E)=0.147 E(BOND)=25.024 E(ANGL)=19.784 | | E(DIHE)=3.871 E(IMPR)=8.798 E(VDW )=17.394 E(ELEC)=29.785 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=4.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14830.900 E(kin)=3084.827 temperature=175.884 | | Etotal =-17915.727 grad(E)=21.174 E(BOND)=1428.180 E(ANGL)=905.335 | | E(DIHE)=2863.055 E(IMPR)=199.980 E(VDW )=1364.932 E(ELEC)=-24753.630 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=67.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.099 E(kin)=30.066 temperature=1.714 | | Etotal =120.003 grad(E)=0.314 E(BOND)=33.727 E(ANGL)=25.228 | | E(DIHE)=7.407 E(IMPR)=9.001 E(VDW )=55.657 E(ELEC)=128.807 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.01271 -0.00393 -0.01556 ang. mom. [amu A/ps] : -29139.78870 36231.87213 -32307.39890 kin. ener. [Kcal/mol] : 0.14728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15270.810 E(kin)=2683.448 temperature=152.999 | | Etotal =-17954.259 grad(E)=21.168 E(BOND)=1404.631 E(ANGL)=956.731 | | E(DIHE)=2856.489 E(IMPR)=218.697 E(VDW )=1320.733 E(ELEC)=-24789.747 | | E(HARM)=0.000 E(CDIH)=9.759 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 | ------------------------------------------------------------------------------- NBONDS: found 757431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15748.697 E(kin)=2650.517 temperature=151.122 | | Etotal =-18399.214 grad(E)=19.830 E(BOND)=1325.541 E(ANGL)=811.323 | | E(DIHE)=2870.303 E(IMPR)=183.912 E(VDW )=1375.087 E(ELEC)=-25045.783 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=66.970 | | 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)=-15590.531 E(kin)=2688.221 temperature=153.272 | | Etotal =-18278.752 grad(E)=20.061 E(BOND)=1337.119 E(ANGL)=848.728 | | E(DIHE)=2857.790 E(IMPR)=188.722 E(VDW )=1329.385 E(ELEC)=-24917.487 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=68.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.557 E(kin)=37.373 temperature=2.131 | | Etotal =106.673 grad(E)=0.286 E(BOND)=28.873 E(ANGL)=24.904 | | E(DIHE)=5.454 E(IMPR)=11.953 E(VDW )=14.423 E(ELEC)=82.232 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=2.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15870.755 E(kin)=2630.975 temperature=150.008 | | Etotal =-18501.730 grad(E)=19.640 E(BOND)=1337.795 E(ANGL)=807.365 | | E(DIHE)=2865.659 E(IMPR)=175.822 E(VDW )=1448.371 E(ELEC)=-25211.096 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=63.915 | | 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)=-15818.434 E(kin)=2644.990 temperature=150.807 | | Etotal =-18463.424 grad(E)=19.674 E(BOND)=1319.481 E(ANGL)=813.456 | | E(DIHE)=2860.187 E(IMPR)=185.683 E(VDW )=1428.373 E(ELEC)=-25147.283 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=67.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.721 E(kin)=18.862 temperature=1.075 | | Etotal =45.217 grad(E)=0.161 E(BOND)=31.715 E(ANGL)=14.476 | | E(DIHE)=5.079 E(IMPR)=7.042 E(VDW )=16.956 E(ELEC)=59.004 | | E(HARM)=0.000 E(CDIH)=1.499 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15704.482 E(kin)=2666.606 temperature=152.039 | | Etotal =-18371.088 grad(E)=19.867 E(BOND)=1328.300 E(ANGL)=831.092 | | E(DIHE)=2858.989 E(IMPR)=187.202 E(VDW )=1378.879 E(ELEC)=-25032.385 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=68.075 | | 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)=154.023 E(kin)=36.653 temperature=2.090 | | Etotal =123.442 grad(E)=0.302 E(BOND)=31.583 E(ANGL)=26.943 | | E(DIHE)=5.404 E(IMPR)=9.927 E(VDW )=51.937 E(ELEC)=135.364 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15921.074 E(kin)=2603.577 temperature=148.445 | | Etotal =-18524.651 grad(E)=19.747 E(BOND)=1320.489 E(ANGL)=808.382 | | E(DIHE)=2856.889 E(IMPR)=180.107 E(VDW )=1457.227 E(ELEC)=-25220.319 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=67.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15906.552 E(kin)=2636.875 temperature=150.344 | | Etotal =-18543.427 grad(E)=19.537 E(BOND)=1300.930 E(ANGL)=795.720 | | E(DIHE)=2860.912 E(IMPR)=185.008 E(VDW )=1442.822 E(ELEC)=-25200.130 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=63.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.947 E(kin)=15.310 temperature=0.873 | | Etotal =15.568 grad(E)=0.159 E(BOND)=31.807 E(ANGL)=12.634 | | E(DIHE)=3.911 E(IMPR)=7.908 E(VDW )=11.588 E(ELEC)=30.709 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=1.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15771.839 E(kin)=2656.695 temperature=151.474 | | Etotal =-18428.534 grad(E)=19.757 E(BOND)=1319.177 E(ANGL)=819.301 | | E(DIHE)=2859.630 E(IMPR)=186.471 E(VDW )=1400.194 E(ELEC)=-25088.300 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=66.685 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.968 E(kin)=34.208 temperature=1.950 | | Etotal =129.767 grad(E)=0.306 E(BOND)=34.186 E(ANGL)=28.551 | | E(DIHE)=5.039 E(IMPR)=9.360 E(VDW )=52.456 E(ELEC)=137.051 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15913.764 E(kin)=2641.970 temperature=150.634 | | Etotal =-18555.734 grad(E)=19.450 E(BOND)=1306.991 E(ANGL)=827.204 | | E(DIHE)=2858.333 E(IMPR)=183.291 E(VDW )=1425.907 E(ELEC)=-25245.566 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=78.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15908.361 E(kin)=2630.675 temperature=149.990 | | Etotal =-18539.036 grad(E)=19.514 E(BOND)=1311.049 E(ANGL)=811.323 | | E(DIHE)=2858.045 E(IMPR)=183.168 E(VDW )=1459.788 E(ELEC)=-25237.751 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=66.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.678 E(kin)=16.428 temperature=0.937 | | Etotal =16.649 grad(E)=0.175 E(BOND)=29.736 E(ANGL)=13.695 | | E(DIHE)=3.140 E(IMPR)=8.176 E(VDW )=23.594 E(ELEC)=36.463 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=5.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15805.969 E(kin)=2650.190 temperature=151.103 | | Etotal =-18456.160 grad(E)=19.697 E(BOND)=1317.145 E(ANGL)=817.307 | | E(DIHE)=2859.234 E(IMPR)=185.645 E(VDW )=1415.092 E(ELEC)=-25125.663 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=66.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.068 E(kin)=32.742 temperature=1.867 | | Etotal =122.427 grad(E)=0.298 E(BOND)=33.316 E(ANGL)=25.888 | | E(DIHE)=4.688 E(IMPR)=9.191 E(VDW )=53.561 E(ELEC)=136.409 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=3.859 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.01828 0.01048 0.00364 ang. mom. [amu A/ps] : 148208.17814-135626.72691 -9096.38201 kin. ener. [Kcal/mol] : 0.16078 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16322.848 E(kin)=2197.971 temperature=125.319 | | Etotal =-18520.819 grad(E)=19.628 E(BOND)=1306.991 E(ANGL)=856.340 | | E(DIHE)=2858.333 E(IMPR)=189.071 E(VDW )=1425.907 E(ELEC)=-25245.566 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=78.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16777.889 E(kin)=2197.435 temperature=125.289 | | Etotal =-18975.324 grad(E)=18.344 E(BOND)=1225.194 E(ANGL)=737.437 | | E(DIHE)=2853.737 E(IMPR)=158.300 E(VDW )=1493.539 E(ELEC)=-25517.437 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=67.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16613.512 E(kin)=2247.787 temperature=128.160 | | Etotal =-18861.299 grad(E)=18.468 E(BOND)=1224.596 E(ANGL)=745.518 | | E(DIHE)=2858.997 E(IMPR)=169.968 E(VDW )=1449.397 E(ELEC)=-25385.181 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=67.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.384 E(kin)=33.614 temperature=1.917 | | Etotal =116.486 grad(E)=0.308 E(BOND)=37.965 E(ANGL)=23.338 | | E(DIHE)=4.240 E(IMPR)=8.421 E(VDW )=19.511 E(ELEC)=84.605 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16895.874 E(kin)=2197.786 temperature=125.309 | | Etotal =-19093.659 grad(E)=17.811 E(BOND)=1247.298 E(ANGL)=705.903 | | E(DIHE)=2863.163 E(IMPR)=147.839 E(VDW )=1477.388 E(ELEC)=-25603.312 | | E(HARM)=0.000 E(CDIH)=6.874 E(NCS )=0.000 E(NOE )=61.187 | | 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)=-16843.817 E(kin)=2206.327 temperature=125.796 | | Etotal =-19050.143 grad(E)=18.026 E(BOND)=1203.100 E(ANGL)=712.571 | | E(DIHE)=2854.256 E(IMPR)=161.855 E(VDW )=1510.884 E(ELEC)=-25565.051 | | E(HARM)=0.000 E(CDIH)=7.198 E(NCS )=0.000 E(NOE )=65.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.196 E(kin)=15.297 temperature=0.872 | | Etotal =34.576 grad(E)=0.160 E(BOND)=35.536 E(ANGL)=11.653 | | E(DIHE)=4.442 E(IMPR)=5.873 E(VDW )=16.033 E(ELEC)=40.773 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=3.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16728.664 E(kin)=2227.057 temperature=126.978 | | Etotal =-18955.721 grad(E)=18.247 E(BOND)=1213.848 E(ANGL)=729.044 | | E(DIHE)=2856.626 E(IMPR)=165.911 E(VDW )=1480.140 E(ELEC)=-25475.116 | | E(HARM)=0.000 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=66.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.400 E(kin)=33.342 temperature=1.901 | | Etotal =127.663 grad(E)=0.330 E(BOND)=38.309 E(ANGL)=24.731 | | E(DIHE)=4.947 E(IMPR)=8.316 E(VDW )=35.553 E(ELEC)=111.797 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=5.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16922.088 E(kin)=2193.868 temperature=125.085 | | Etotal =-19115.956 grad(E)=17.802 E(BOND)=1218.273 E(ANGL)=691.766 | | E(DIHE)=2862.086 E(IMPR)=146.290 E(VDW )=1533.109 E(ELEC)=-25642.805 | | E(HARM)=0.000 E(CDIH)=8.900 E(NCS )=0.000 E(NOE )=66.425 | | 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)=-16905.622 E(kin)=2195.758 temperature=125.193 | | Etotal =-19101.380 grad(E)=17.877 E(BOND)=1202.347 E(ANGL)=710.496 | | E(DIHE)=2860.410 E(IMPR)=158.453 E(VDW )=1504.525 E(ELEC)=-25610.154 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=65.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.578 E(kin)=15.266 temperature=0.870 | | Etotal =20.939 grad(E)=0.135 E(BOND)=36.763 E(ANGL)=14.770 | | E(DIHE)=3.604 E(IMPR)=5.856 E(VDW )=18.928 E(ELEC)=38.128 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=3.017 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16787.650 E(kin)=2216.624 temperature=126.383 | | Etotal =-19004.274 grad(E)=18.124 E(BOND)=1210.015 E(ANGL)=722.862 | | E(DIHE)=2857.888 E(IMPR)=163.425 E(VDW )=1488.269 E(ELEC)=-25520.129 | | E(HARM)=0.000 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=65.809 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.402 E(kin)=32.194 temperature=1.836 | | Etotal =125.404 grad(E)=0.331 E(BOND)=38.188 E(ANGL)=23.599 | | E(DIHE)=4.881 E(IMPR)=8.360 E(VDW )=33.080 E(ELEC)=113.443 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=4.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16881.190 E(kin)=2193.508 temperature=125.065 | | Etotal =-19074.697 grad(E)=17.915 E(BOND)=1241.176 E(ANGL)=702.435 | | E(DIHE)=2848.888 E(IMPR)=161.209 E(VDW )=1552.796 E(ELEC)=-25652.478 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=65.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16900.442 E(kin)=2187.276 temperature=124.710 | | Etotal =-19087.718 grad(E)=17.874 E(BOND)=1202.476 E(ANGL)=712.901 | | E(DIHE)=2854.243 E(IMPR)=159.322 E(VDW )=1539.251 E(ELEC)=-25628.442 | | E(HARM)=0.000 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=65.419 | | 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)=11.469 E(kin)=9.250 temperature=0.527 | | Etotal =13.378 grad(E)=0.094 E(BOND)=28.337 E(ANGL)=11.352 | | E(DIHE)=3.742 E(IMPR)=6.258 E(VDW )=9.128 E(ELEC)=30.126 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=1.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16815.848 E(kin)=2209.287 temperature=125.965 | | Etotal =-19025.135 grad(E)=18.061 E(BOND)=1208.130 E(ANGL)=720.372 | | E(DIHE)=2856.976 E(IMPR)=162.399 E(VDW )=1501.014 E(ELEC)=-25547.207 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=65.712 | | 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)=140.036 E(kin)=30.988 temperature=1.767 | | Etotal =114.651 grad(E)=0.310 E(BOND)=36.127 E(ANGL)=21.645 | | E(DIHE)=4.885 E(IMPR)=8.085 E(VDW )=36.454 E(ELEC)=109.902 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=4.015 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.01715 0.01518 -0.01232 ang. mom. [amu A/ps] : -45944.51572 138169.53139 177988.11588 kin. ener. [Kcal/mol] : 0.23781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17319.901 E(kin)=1731.537 temperature=98.725 | | Etotal =-19051.438 grad(E)=18.046 E(BOND)=1241.176 E(ANGL)=725.694 | | E(DIHE)=2848.888 E(IMPR)=161.209 E(VDW )=1552.796 E(ELEC)=-25652.478 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=65.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17794.332 E(kin)=1788.068 temperature=101.948 | | Etotal =-19582.400 grad(E)=16.002 E(BOND)=1146.998 E(ANGL)=621.328 | | E(DIHE)=2858.280 E(IMPR)=129.383 E(VDW )=1598.879 E(ELEC)=-26006.808 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=60.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17610.741 E(kin)=1812.245 temperature=103.327 | | Etotal =-19422.986 grad(E)=16.525 E(BOND)=1133.994 E(ANGL)=641.651 | | E(DIHE)=2849.618 E(IMPR)=144.745 E(VDW )=1552.045 E(ELEC)=-25816.649 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=64.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.858 E(kin)=31.519 temperature=1.797 | | Etotal =131.473 grad(E)=0.426 E(BOND)=41.164 E(ANGL)=26.384 | | E(DIHE)=5.247 E(IMPR)=7.469 E(VDW )=25.879 E(ELEC)=110.693 | | E(HARM)=0.000 E(CDIH)=1.349 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 768891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17873.473 E(kin)=1778.702 temperature=101.414 | | Etotal =-19652.176 grad(E)=15.729 E(BOND)=1155.164 E(ANGL)=588.759 | | E(DIHE)=2844.537 E(IMPR)=136.297 E(VDW )=1635.617 E(ELEC)=-26082.943 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=64.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17841.492 E(kin)=1763.034 temperature=100.521 | | Etotal =-19604.526 grad(E)=16.028 E(BOND)=1113.843 E(ANGL)=610.976 | | E(DIHE)=2852.661 E(IMPR)=135.669 E(VDW )=1623.186 E(ELEC)=-26012.974 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=64.318 | | 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)=18.206 E(kin)=12.468 temperature=0.711 | | Etotal =19.917 grad(E)=0.161 E(BOND)=32.244 E(ANGL)=12.531 | | E(DIHE)=4.278 E(IMPR)=4.098 E(VDW )=10.111 E(ELEC)=32.319 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=2.307 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17726.117 E(kin)=1787.639 temperature=101.924 | | Etotal =-19513.756 grad(E)=16.277 E(BOND)=1123.918 E(ANGL)=626.313 | | E(DIHE)=2851.140 E(IMPR)=140.207 E(VDW )=1587.616 E(ELEC)=-25914.812 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=64.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.138 E(kin)=34.349 temperature=1.958 | | Etotal =130.691 grad(E)=0.407 E(BOND)=38.322 E(ANGL)=25.726 | | E(DIHE)=5.023 E(IMPR)=7.542 E(VDW )=40.636 E(ELEC)=127.611 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=2.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17860.026 E(kin)=1766.893 temperature=100.741 | | Etotal =-19626.919 grad(E)=15.875 E(BOND)=1120.627 E(ANGL)=595.651 | | E(DIHE)=2853.656 E(IMPR)=132.360 E(VDW )=1597.750 E(ELEC)=-26001.519 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=66.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17873.202 E(kin)=1752.076 temperature=99.896 | | Etotal =-19625.278 grad(E)=15.983 E(BOND)=1108.574 E(ANGL)=601.342 | | E(DIHE)=2847.134 E(IMPR)=135.888 E(VDW )=1617.331 E(ELEC)=-26005.705 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=63.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.484 E(kin)=10.109 temperature=0.576 | | Etotal =14.319 grad(E)=0.153 E(BOND)=29.657 E(ANGL)=7.968 | | E(DIHE)=4.561 E(IMPR)=4.338 E(VDW )=16.005 E(ELEC)=34.427 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17775.145 E(kin)=1775.785 temperature=101.248 | | Etotal =-19550.930 grad(E)=16.179 E(BOND)=1118.804 E(ANGL)=617.990 | | E(DIHE)=2849.804 E(IMPR)=138.767 E(VDW )=1597.521 E(ELEC)=-25945.110 | | E(HARM)=0.000 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=64.020 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.661 E(kin)=33.192 temperature=1.892 | | Etotal =119.243 grad(E)=0.370 E(BOND)=36.394 E(ANGL)=24.514 | | E(DIHE)=5.227 E(IMPR)=6.953 E(VDW )=37.181 E(ELEC)=114.400 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=2.645 | | 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 768718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17852.099 E(kin)=1747.291 temperature=99.623 | | Etotal =-19599.390 grad(E)=15.961 E(BOND)=1137.134 E(ANGL)=622.860 | | E(DIHE)=2848.053 E(IMPR)=140.027 E(VDW )=1581.795 E(ELEC)=-26000.443 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=65.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17853.668 E(kin)=1752.518 temperature=99.922 | | Etotal =-19606.186 grad(E)=16.017 E(BOND)=1107.833 E(ANGL)=617.043 | | E(DIHE)=2850.064 E(IMPR)=138.221 E(VDW )=1576.868 E(ELEC)=-25966.628 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=62.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.431 E(kin)=7.348 temperature=0.419 | | Etotal =7.510 grad(E)=0.102 E(BOND)=24.642 E(ANGL)=9.604 | | E(DIHE)=2.843 E(IMPR)=4.386 E(VDW )=12.862 E(ELEC)=27.434 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=2.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17794.776 E(kin)=1769.968 temperature=100.916 | | Etotal =-19564.744 grad(E)=16.138 E(BOND)=1116.061 E(ANGL)=617.753 | | E(DIHE)=2849.869 E(IMPR)=138.631 E(VDW )=1592.357 E(ELEC)=-25950.489 | | E(HARM)=0.000 E(CDIH)=7.340 E(NCS )=0.000 E(NOE )=63.734 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.495 E(kin)=30.680 temperature=1.749 | | Etotal =106.070 grad(E)=0.332 E(BOND)=34.173 E(ANGL)=21.770 | | E(DIHE)=4.746 E(IMPR)=6.413 E(VDW )=34.032 E(ELEC)=100.452 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=2.651 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.00118 0.00910 -0.01965 ang. mom. [amu A/ps] : -23790.95308 32362.29218-135168.67611 kin. ener. [Kcal/mol] : 0.16534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18282.845 E(kin)=1316.545 temperature=75.064 | | Etotal =-19599.390 grad(E)=15.961 E(BOND)=1137.134 E(ANGL)=622.860 | | E(DIHE)=2848.053 E(IMPR)=140.027 E(VDW )=1581.795 E(ELEC)=-26000.443 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=65.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18752.424 E(kin)=1347.361 temperature=76.821 | | Etotal =-20099.786 grad(E)=14.012 E(BOND)=1021.210 E(ANGL)=507.156 | | E(DIHE)=2840.279 E(IMPR)=119.001 E(VDW )=1582.909 E(ELEC)=-26237.820 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=63.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18576.174 E(kin)=1373.066 temperature=78.287 | | Etotal =-19949.240 grad(E)=14.402 E(BOND)=1017.056 E(ANGL)=542.793 | | E(DIHE)=2839.981 E(IMPR)=124.434 E(VDW )=1549.352 E(ELEC)=-26090.414 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=61.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.109 E(kin)=30.787 temperature=1.755 | | Etotal =119.811 grad(E)=0.422 E(BOND)=32.739 E(ANGL)=27.737 | | E(DIHE)=3.704 E(IMPR)=3.655 E(VDW )=19.033 E(ELEC)=84.966 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=2.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18820.349 E(kin)=1324.370 temperature=75.510 | | Etotal =-20144.719 grad(E)=13.679 E(BOND)=1032.946 E(ANGL)=498.321 | | E(DIHE)=2839.216 E(IMPR)=114.776 E(VDW )=1715.454 E(ELEC)=-26414.088 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=62.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18798.601 E(kin)=1322.856 temperature=75.424 | | Etotal =-20121.457 grad(E)=13.850 E(BOND)=1002.521 E(ANGL)=517.038 | | E(DIHE)=2838.221 E(IMPR)=117.640 E(VDW )=1656.898 E(ELEC)=-26323.571 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=64.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.391 E(kin)=12.749 temperature=0.727 | | Etotal =15.938 grad(E)=0.171 E(BOND)=27.924 E(ANGL)=9.190 | | E(DIHE)=1.632 E(IMPR)=3.697 E(VDW )=54.384 E(ELEC)=74.260 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=1.947 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18687.388 E(kin)=1347.961 temperature=76.855 | | Etotal =-20035.349 grad(E)=14.126 E(BOND)=1009.788 E(ANGL)=529.916 | | E(DIHE)=2839.101 E(IMPR)=121.037 E(VDW )=1603.125 E(ELEC)=-26206.992 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=62.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.755 E(kin)=34.430 temperature=1.963 | | Etotal =121.322 grad(E)=0.424 E(BOND)=31.283 E(ANGL)=24.346 | | E(DIHE)=2.994 E(IMPR)=5.006 E(VDW )=67.465 E(ELEC)=141.271 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=2.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18833.860 E(kin)=1321.768 temperature=75.362 | | Etotal =-20155.627 grad(E)=13.762 E(BOND)=998.879 E(ANGL)=510.100 | | E(DIHE)=2839.649 E(IMPR)=111.334 E(VDW )=1722.512 E(ELEC)=-26410.462 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=63.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18835.823 E(kin)=1317.187 temperature=75.101 | | Etotal =-20153.010 grad(E)=13.746 E(BOND)=998.501 E(ANGL)=508.914 | | E(DIHE)=2841.426 E(IMPR)=116.532 E(VDW )=1721.932 E(ELEC)=-26411.549 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=63.611 | | 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)=4.477 E(kin)=11.946 temperature=0.681 | | Etotal =10.626 grad(E)=0.114 E(BOND)=26.246 E(ANGL)=8.711 | | E(DIHE)=2.117 E(IMPR)=4.779 E(VDW )=10.552 E(ELEC)=26.869 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=2.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18736.866 E(kin)=1337.703 temperature=76.270 | | Etotal =-20074.569 grad(E)=13.999 E(BOND)=1006.026 E(ANGL)=522.915 | | E(DIHE)=2839.876 E(IMPR)=119.535 E(VDW )=1642.727 E(ELEC)=-26275.178 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=62.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.613 E(kin)=32.378 temperature=1.846 | | Etotal =113.696 grad(E)=0.396 E(BOND)=30.172 E(ANGL)=22.770 | | E(DIHE)=2.945 E(IMPR)=5.369 E(VDW )=78.792 E(ELEC)=151.143 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=2.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18830.176 E(kin)=1309.568 temperature=74.666 | | Etotal =-20139.745 grad(E)=13.848 E(BOND)=1020.814 E(ANGL)=524.190 | | E(DIHE)=2831.036 E(IMPR)=114.945 E(VDW )=1639.706 E(ELEC)=-26339.975 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=62.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18833.087 E(kin)=1314.692 temperature=74.958 | | Etotal =-20147.779 grad(E)=13.757 E(BOND)=996.671 E(ANGL)=514.355 | | E(DIHE)=2834.731 E(IMPR)=116.851 E(VDW )=1677.718 E(ELEC)=-26359.258 | | E(HARM)=0.000 E(CDIH)=7.831 E(NCS )=0.000 E(NOE )=63.321 | | 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)=4.218 E(kin)=8.874 temperature=0.506 | | Etotal =9.144 grad(E)=0.083 E(BOND)=28.685 E(ANGL)=8.331 | | E(DIHE)=4.688 E(IMPR)=3.422 E(VDW )=27.717 E(ELEC)=28.845 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=1.819 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18760.921 E(kin)=1331.950 temperature=75.942 | | Etotal =-20092.872 grad(E)=13.939 E(BOND)=1003.687 E(ANGL)=520.775 | | E(DIHE)=2838.590 E(IMPR)=118.864 E(VDW )=1651.475 E(ELEC)=-26296.198 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=63.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.542 E(kin)=30.087 temperature=1.715 | | Etotal =103.542 grad(E)=0.361 E(BOND)=30.081 E(ANGL)=20.492 | | E(DIHE)=4.119 E(IMPR)=5.089 E(VDW )=71.258 E(ELEC)=136.626 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=2.485 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.02098 -0.01015 -0.00587 ang. mom. [amu A/ps] : 10792.22150 -25122.86682 60238.40604 kin. ener. [Kcal/mol] : 0.20303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19264.969 E(kin)=874.776 temperature=49.876 | | Etotal =-20139.745 grad(E)=13.848 E(BOND)=1020.814 E(ANGL)=524.190 | | E(DIHE)=2831.036 E(IMPR)=114.945 E(VDW )=1639.706 E(ELEC)=-26339.975 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=62.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19716.685 E(kin)=888.850 temperature=50.679 | | Etotal =-20605.535 grad(E)=11.543 E(BOND)=918.285 E(ANGL)=435.930 | | E(DIHE)=2828.231 E(IMPR)=93.088 E(VDW )=1722.269 E(ELEC)=-26675.382 | | E(HARM)=0.000 E(CDIH)=6.481 E(NCS )=0.000 E(NOE )=65.563 | | 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)=-19554.829 E(kin)=931.912 temperature=53.134 | | Etotal =-20486.741 grad(E)=11.879 E(BOND)=915.229 E(ANGL)=443.459 | | E(DIHE)=2827.990 E(IMPR)=102.879 E(VDW )=1659.642 E(ELEC)=-26505.556 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=62.707 | | 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)=142.661 E(kin)=33.054 temperature=1.885 | | Etotal =117.958 grad(E)=0.538 E(BOND)=23.748 E(ANGL)=21.688 | | E(DIHE)=2.423 E(IMPR)=5.354 E(VDW )=32.862 E(ELEC)=108.408 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=2.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19786.742 E(kin)=880.124 temperature=50.181 | | Etotal =-20666.866 grad(E)=11.153 E(BOND)=920.606 E(ANGL)=405.279 | | E(DIHE)=2834.862 E(IMPR)=89.318 E(VDW )=1778.811 E(ELEC)=-26761.858 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=58.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19759.856 E(kin)=885.210 temperature=50.471 | | Etotal =-20645.066 grad(E)=11.252 E(BOND)=899.756 E(ANGL)=421.631 | | E(DIHE)=2835.237 E(IMPR)=94.815 E(VDW )=1761.052 E(ELEC)=-26725.323 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=61.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.612 E(kin)=11.581 temperature=0.660 | | Etotal =19.998 grad(E)=0.224 E(BOND)=15.707 E(ANGL)=9.863 | | E(DIHE)=2.072 E(IMPR)=3.758 E(VDW )=12.993 E(ELEC)=25.017 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=2.958 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19657.342 E(kin)=908.561 temperature=51.802 | | Etotal =-20565.904 grad(E)=11.565 E(BOND)=907.492 E(ANGL)=432.545 | | E(DIHE)=2831.614 E(IMPR)=98.847 E(VDW )=1710.347 E(ELEC)=-26615.439 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=62.027 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.491 E(kin)=34.039 temperature=1.941 | | Etotal =115.861 grad(E)=0.518 E(BOND)=21.568 E(ANGL)=20.073 | | E(DIHE)=4.267 E(IMPR)=6.136 E(VDW )=56.528 E(ELEC)=135.142 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=2.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19781.274 E(kin)=894.500 temperature=51.001 | | Etotal =-20675.774 grad(E)=10.980 E(BOND)=904.466 E(ANGL)=392.940 | | E(DIHE)=2829.322 E(IMPR)=91.307 E(VDW )=1744.361 E(ELEC)=-26706.553 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=62.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19788.884 E(kin)=876.452 temperature=49.972 | | Etotal =-20665.336 grad(E)=11.156 E(BOND)=897.415 E(ANGL)=415.244 | | E(DIHE)=2829.085 E(IMPR)=94.182 E(VDW )=1773.082 E(ELEC)=-26741.701 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=61.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.898 E(kin)=8.371 temperature=0.477 | | Etotal =9.439 grad(E)=0.114 E(BOND)=13.413 E(ANGL)=7.165 | | E(DIHE)=3.557 E(IMPR)=2.919 E(VDW )=21.594 E(ELEC)=28.889 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19701.190 E(kin)=897.858 temperature=51.192 | | Etotal =-20599.048 grad(E)=11.429 E(BOND)=904.133 E(ANGL)=426.778 | | E(DIHE)=2830.771 E(IMPR)=97.292 E(VDW )=1731.259 E(ELEC)=-26657.526 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=61.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.310 E(kin)=32.014 temperature=1.825 | | Etotal =105.716 grad(E)=0.470 E(BOND)=19.816 E(ANGL)=18.769 | | E(DIHE)=4.217 E(IMPR)=5.725 E(VDW )=56.216 E(ELEC)=126.477 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=2.396 | | 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 777118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19762.343 E(kin)=869.981 temperature=49.603 | | Etotal =-20632.324 grad(E)=11.266 E(BOND)=911.222 E(ANGL)=425.770 | | E(DIHE)=2827.988 E(IMPR)=102.477 E(VDW )=1756.917 E(ELEC)=-26724.100 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=63.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19775.020 E(kin)=874.223 temperature=49.845 | | Etotal =-20649.243 grad(E)=11.199 E(BOND)=896.593 E(ANGL)=416.025 | | E(DIHE)=2831.150 E(IMPR)=95.745 E(VDW )=1728.535 E(ELEC)=-26684.444 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=61.940 | | 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)=6.344 E(kin)=6.209 temperature=0.354 | | Etotal =9.158 grad(E)=0.064 E(BOND)=12.180 E(ANGL)=8.812 | | E(DIHE)=2.339 E(IMPR)=3.461 E(VDW )=11.593 E(ELEC)=19.686 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=2.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19719.647 E(kin)=891.949 temperature=50.855 | | Etotal =-20611.597 grad(E)=11.371 E(BOND)=902.248 E(ANGL)=424.090 | | E(DIHE)=2830.866 E(IMPR)=96.905 E(VDW )=1730.578 E(ELEC)=-26664.256 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=61.955 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.836 E(kin)=29.716 temperature=1.694 | | Etotal =94.209 grad(E)=0.420 E(BOND)=18.500 E(ANGL)=17.473 | | E(DIHE)=3.838 E(IMPR)=5.294 E(VDW )=49.043 E(ELEC)=110.590 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=2.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : -0.01794 0.01037 0.00599 ang. mom. [amu A/ps] : -21789.79077 36929.49738 -59230.59693 kin. ener. [Kcal/mol] : 0.16354 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20197.368 E(kin)=434.956 temperature=24.799 | | Etotal =-20632.324 grad(E)=11.266 E(BOND)=911.222 E(ANGL)=425.770 | | E(DIHE)=2827.988 E(IMPR)=102.477 E(VDW )=1756.917 E(ELEC)=-26724.100 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=63.427 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20657.625 E(kin)=459.142 temperature=26.178 | | Etotal =-21116.767 grad(E)=7.921 E(BOND)=799.011 E(ANGL)=317.797 | | E(DIHE)=2826.019 E(IMPR)=72.059 E(VDW )=1761.667 E(ELEC)=-26959.868 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=61.975 | | 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)=-20494.674 E(kin)=494.736 temperature=28.208 | | Etotal =-20989.410 grad(E)=8.595 E(BOND)=804.786 E(ANGL)=342.431 | | E(DIHE)=2826.426 E(IMPR)=79.683 E(VDW )=1720.222 E(ELEC)=-26828.315 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=60.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.993 E(kin)=33.854 temperature=1.930 | | Etotal =114.158 grad(E)=0.701 E(BOND)=20.762 E(ANGL)=21.956 | | E(DIHE)=1.985 E(IMPR)=5.651 E(VDW )=22.191 E(ELEC)=78.549 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=2.724 | | 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 777750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20718.600 E(kin)=441.107 temperature=25.150 | | Etotal =-21159.706 grad(E)=7.605 E(BOND)=809.439 E(ANGL)=309.451 | | E(DIHE)=2829.769 E(IMPR)=70.065 E(VDW )=1865.822 E(ELEC)=-27106.296 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=55.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20697.865 E(kin)=445.403 temperature=25.395 | | Etotal =-21143.268 grad(E)=7.762 E(BOND)=790.296 E(ANGL)=316.049 | | E(DIHE)=2826.167 E(IMPR)=72.991 E(VDW )=1834.558 E(ELEC)=-27047.274 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=59.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.250 E(kin)=9.524 temperature=0.543 | | Etotal =15.216 grad(E)=0.226 E(BOND)=13.495 E(ANGL)=5.770 | | E(DIHE)=2.382 E(IMPR)=1.696 E(VDW )=36.649 E(ELEC)=50.513 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=2.272 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20596.269 E(kin)=470.070 temperature=26.801 | | Etotal =-21066.339 grad(E)=8.178 E(BOND)=797.541 E(ANGL)=329.240 | | E(DIHE)=2826.296 E(IMPR)=76.337 E(VDW )=1777.390 E(ELEC)=-26937.795 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=59.888 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.805 E(kin)=35.027 temperature=1.997 | | Etotal =112.026 grad(E)=0.667 E(BOND)=18.949 E(ANGL)=20.777 | | E(DIHE)=2.197 E(IMPR)=5.348 E(VDW )=64.699 E(ELEC)=127.854 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=2.546 | | 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 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20719.396 E(kin)=446.083 temperature=25.434 | | Etotal =-21165.479 grad(E)=7.526 E(BOND)=790.330 E(ANGL)=316.055 | | E(DIHE)=2822.785 E(IMPR)=73.694 E(VDW )=1816.424 E(ELEC)=-27047.692 | | E(HARM)=0.000 E(CDIH)=4.380 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20722.862 E(kin)=438.708 temperature=25.013 | | Etotal =-21161.570 grad(E)=7.655 E(BOND)=787.926 E(ANGL)=318.410 | | E(DIHE)=2827.395 E(IMPR)=72.273 E(VDW )=1847.705 E(ELEC)=-27079.984 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=59.608 | | 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 50 steps ----------------------- | E(kin)+E(total)=1.983 E(kin)=6.612 temperature=0.377 | | Etotal =6.616 grad(E)=0.162 E(BOND)=11.560 E(ANGL)=4.135 | | E(DIHE)=1.772 E(IMPR)=1.974 E(VDW )=15.318 E(ELEC)=19.630 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=2.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20638.467 E(kin)=459.616 temperature=26.205 | | Etotal =-21098.083 grad(E)=8.004 E(BOND)=794.336 E(ANGL)=325.630 | | E(DIHE)=2826.663 E(IMPR)=74.982 E(VDW )=1800.828 E(ELEC)=-26985.191 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=59.795 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.989 E(kin)=32.420 temperature=1.848 | | Etotal =101.963 grad(E)=0.605 E(BOND)=17.449 E(ANGL)=17.876 | | E(DIHE)=2.129 E(IMPR)=4.903 E(VDW )=62.989 E(ELEC)=124.575 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=2.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20682.699 E(kin)=426.267 temperature=24.304 | | Etotal =-21108.966 grad(E)=8.070 E(BOND)=804.233 E(ANGL)=335.417 | | E(DIHE)=2826.734 E(IMPR)=75.401 E(VDW )=1827.916 E(ELEC)=-27044.802 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=60.874 | | 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)=-20706.904 E(kin)=433.750 temperature=24.731 | | Etotal =-21140.654 grad(E)=7.730 E(BOND)=790.982 E(ANGL)=323.503 | | E(DIHE)=2823.873 E(IMPR)=74.594 E(VDW )=1813.468 E(ELEC)=-27031.392 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=58.601 | | 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)=10.484 E(kin)=5.348 temperature=0.305 | | Etotal =13.712 grad(E)=0.125 E(BOND)=12.094 E(ANGL)=4.650 | | E(DIHE)=1.938 E(IMPR)=2.283 E(VDW )=6.589 E(ELEC)=10.678 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=0.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20655.576 E(kin)=453.149 temperature=25.837 | | Etotal =-21108.725 grad(E)=7.936 E(BOND)=793.498 E(ANGL)=325.098 | | E(DIHE)=2825.965 E(IMPR)=74.885 E(VDW )=1803.988 E(ELEC)=-26996.741 | | E(HARM)=0.000 E(CDIH)=5.085 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.364 E(kin)=30.346 temperature=1.730 | | Etotal =90.466 grad(E)=0.541 E(BOND)=16.341 E(ANGL)=15.682 | | E(DIHE)=2.408 E(IMPR)=4.400 E(VDW )=54.922 E(ELEC)=109.854 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=2.226 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85456 28.84994 -3.28438 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21108.966 grad(E)=8.070 E(BOND)=804.233 E(ANGL)=335.417 | | E(DIHE)=2826.734 E(IMPR)=75.401 E(VDW )=1827.916 E(ELEC)=-27044.802 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=60.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21116.916 grad(E)=7.832 E(BOND)=800.477 E(ANGL)=332.054 | | E(DIHE)=2826.728 E(IMPR)=74.683 E(VDW )=1827.801 E(ELEC)=-27044.759 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=60.859 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21177.725 grad(E)=5.828 E(BOND)=770.946 E(ANGL)=306.627 | | E(DIHE)=2826.716 E(IMPR)=69.690 E(VDW )=1826.839 E(ELEC)=-27044.375 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=60.722 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21245.385 grad(E)=4.376 E(BOND)=729.901 E(ANGL)=281.383 | | E(DIHE)=2827.019 E(IMPR)=69.232 E(VDW )=1824.954 E(ELEC)=-27043.366 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=60.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21268.712 grad(E)=6.596 E(BOND)=706.340 E(ANGL)=273.383 | | E(DIHE)=2826.480 E(IMPR)=80.380 E(VDW )=1822.413 E(ELEC)=-27042.736 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=60.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21273.666 grad(E)=4.470 E(BOND)=711.182 E(ANGL)=275.175 | | E(DIHE)=2826.616 E(IMPR)=68.011 E(VDW )=1823.118 E(ELEC)=-27042.921 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=60.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21307.327 grad(E)=2.474 E(BOND)=697.043 E(ANGL)=266.586 | | E(DIHE)=2825.799 E(IMPR)=61.272 E(VDW )=1820.513 E(ELEC)=-27043.291 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=59.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21308.588 grad(E)=2.869 E(BOND)=696.457 E(ANGL)=265.645 | | E(DIHE)=2825.631 E(IMPR)=62.426 E(VDW )=1819.960 E(ELEC)=-27043.380 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=59.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21322.766 grad(E)=2.706 E(BOND)=692.806 E(ANGL)=262.140 | | E(DIHE)=2825.479 E(IMPR)=60.160 E(VDW )=1817.771 E(ELEC)=-27045.694 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=59.635 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21322.769 grad(E)=2.667 E(BOND)=692.825 E(ANGL)=262.168 | | E(DIHE)=2825.480 E(IMPR)=60.046 E(VDW )=1817.801 E(ELEC)=-27045.661 | | E(HARM)=0.000 E(CDIH)=4.934 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.676 grad(E)=2.760 E(BOND)=688.804 E(ANGL)=258.907 | | E(DIHE)=2825.403 E(IMPR)=60.688 E(VDW )=1815.260 E(ELEC)=-27049.212 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=59.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21335.712 grad(E)=2.909 E(BOND)=688.706 E(ANGL)=258.798 | | E(DIHE)=2825.401 E(IMPR)=61.196 E(VDW )=1815.126 E(ELEC)=-27049.408 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=59.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21353.682 grad(E)=1.749 E(BOND)=686.101 E(ANGL)=255.864 | | E(DIHE)=2825.013 E(IMPR)=57.158 E(VDW )=1812.106 E(ELEC)=-27054.134 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=59.029 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21356.874 grad(E)=2.181 E(BOND)=687.126 E(ANGL)=255.626 | | E(DIHE)=2824.841 E(IMPR)=58.195 E(VDW )=1810.371 E(ELEC)=-27057.118 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=58.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21372.335 grad(E)=1.833 E(BOND)=685.083 E(ANGL)=252.427 | | E(DIHE)=2824.591 E(IMPR)=57.886 E(VDW )=1807.177 E(ELEC)=-27063.095 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=58.667 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21373.864 grad(E)=2.446 E(BOND)=686.093 E(ANGL)=252.126 | | E(DIHE)=2824.513 E(IMPR)=59.657 E(VDW )=1805.943 E(ELEC)=-27065.639 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=58.601 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21388.766 grad(E)=3.276 E(BOND)=688.531 E(ANGL)=248.971 | | E(DIHE)=2824.210 E(IMPR)=62.595 E(VDW )=1801.269 E(ELEC)=-27077.782 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=58.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21388.996 grad(E)=2.905 E(BOND)=687.906 E(ANGL)=249.051 | | E(DIHE)=2824.236 E(IMPR)=61.110 E(VDW )=1801.729 E(ELEC)=-27076.457 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=58.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21404.311 grad(E)=2.572 E(BOND)=690.081 E(ANGL)=247.883 | | E(DIHE)=2824.191 E(IMPR)=60.552 E(VDW )=1797.801 E(ELEC)=-27088.662 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=58.535 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21404.313 grad(E)=2.603 E(BOND)=690.148 E(ANGL)=247.900 | | E(DIHE)=2824.191 E(IMPR)=60.651 E(VDW )=1797.759 E(ELEC)=-27088.812 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=58.535 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21416.446 grad(E)=2.587 E(BOND)=691.767 E(ANGL)=247.205 | | E(DIHE)=2824.302 E(IMPR)=60.024 E(VDW )=1794.897 E(ELEC)=-27098.735 | | E(HARM)=0.000 E(CDIH)=5.500 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21416.448 grad(E)=2.552 E(BOND)=691.707 E(ANGL)=247.197 | | E(DIHE)=2824.300 E(IMPR)=59.930 E(VDW )=1794.930 E(ELEC)=-27098.602 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=58.593 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21426.080 grad(E)=2.228 E(BOND)=694.367 E(ANGL)=246.161 | | E(DIHE)=2824.422 E(IMPR)=59.206 E(VDW )=1792.619 E(ELEC)=-27106.991 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=58.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21426.382 grad(E)=1.860 E(BOND)=693.545 E(ANGL)=246.116 | | E(DIHE)=2824.398 E(IMPR)=58.274 E(VDW )=1792.917 E(ELEC)=-27105.750 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=58.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21433.385 grad(E)=1.283 E(BOND)=693.095 E(ANGL)=245.038 | | E(DIHE)=2824.322 E(IMPR)=56.608 E(VDW )=1791.849 E(ELEC)=-27108.304 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=58.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21434.231 grad(E)=1.679 E(BOND)=693.600 E(ANGL)=244.929 | | E(DIHE)=2824.302 E(IMPR)=57.135 E(VDW )=1791.389 E(ELEC)=-27109.549 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=58.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21441.022 grad(E)=2.055 E(BOND)=692.060 E(ANGL)=243.824 | | E(DIHE)=2824.007 E(IMPR)=57.552 E(VDW )=1790.176 E(ELEC)=-27112.435 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=58.382 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21441.047 grad(E)=2.186 E(BOND)=692.036 E(ANGL)=243.802 | | E(DIHE)=2823.990 E(IMPR)=57.855 E(VDW )=1790.107 E(ELEC)=-27112.623 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=58.373 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21449.555 grad(E)=1.449 E(BOND)=690.329 E(ANGL)=243.374 | | E(DIHE)=2823.816 E(IMPR)=56.445 E(VDW )=1788.987 E(ELEC)=-27116.171 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=58.225 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21450.112 grad(E)=1.788 E(BOND)=690.269 E(ANGL)=243.602 | | E(DIHE)=2823.773 E(IMPR)=57.246 E(VDW )=1788.692 E(ELEC)=-27117.338 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=58.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21458.578 grad(E)=1.110 E(BOND)=687.804 E(ANGL)=242.891 | | E(DIHE)=2823.504 E(IMPR)=56.394 E(VDW )=1788.167 E(ELEC)=-27120.839 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=58.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21460.158 grad(E)=1.416 E(BOND)=687.679 E(ANGL)=243.186 | | E(DIHE)=2823.354 E(IMPR)=57.320 E(VDW )=1787.982 E(ELEC)=-27123.131 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=58.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21466.080 grad(E)=1.711 E(BOND)=686.045 E(ANGL)=241.653 | | E(DIHE)=2822.983 E(IMPR)=57.243 E(VDW )=1788.030 E(ELEC)=-27125.632 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=58.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21466.101 grad(E)=1.612 E(BOND)=686.027 E(ANGL)=241.673 | | E(DIHE)=2823.002 E(IMPR)=57.084 E(VDW )=1788.018 E(ELEC)=-27125.491 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=58.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21468.615 grad(E)=2.705 E(BOND)=685.693 E(ANGL)=240.545 | | E(DIHE)=2822.662 E(IMPR)=59.493 E(VDW )=1788.281 E(ELEC)=-27128.996 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=58.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21469.870 grad(E)=1.611 E(BOND)=685.539 E(ANGL)=240.773 | | E(DIHE)=2822.780 E(IMPR)=56.954 E(VDW )=1788.148 E(ELEC)=-27127.718 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=58.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.622 grad(E)=1.155 E(BOND)=684.984 E(ANGL)=239.826 | | E(DIHE)=2822.605 E(IMPR)=56.414 E(VDW )=1788.315 E(ELEC)=-27131.368 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=58.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21477.834 grad(E)=1.655 E(BOND)=685.713 E(ANGL)=239.658 | | E(DIHE)=2822.449 E(IMPR)=57.503 E(VDW )=1788.661 E(ELEC)=-27135.407 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=58.031 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21481.469 grad(E)=2.834 E(BOND)=687.711 E(ANGL)=240.631 | | E(DIHE)=2822.130 E(IMPR)=60.737 E(VDW )=1789.980 E(ELEC)=-27146.081 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=58.114 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21482.993 grad(E)=1.743 E(BOND)=686.556 E(ANGL)=239.942 | | E(DIHE)=2822.222 E(IMPR)=57.714 E(VDW )=1789.442 E(ELEC)=-27142.336 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=58.077 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21488.255 grad(E)=1.479 E(BOND)=687.766 E(ANGL)=239.950 | | E(DIHE)=2822.098 E(IMPR)=57.823 E(VDW )=1790.660 E(ELEC)=-27149.868 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=58.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21488.257 grad(E)=1.508 E(BOND)=687.815 E(ANGL)=239.965 | | E(DIHE)=2822.096 E(IMPR)=57.886 E(VDW )=1790.687 E(ELEC)=-27150.021 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=58.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21493.437 grad(E)=1.014 E(BOND)=688.211 E(ANGL)=239.341 | | E(DIHE)=2822.016 E(IMPR)=57.009 E(VDW )=1791.912 E(ELEC)=-27155.136 | | E(HARM)=0.000 E(CDIH)=5.166 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21494.023 grad(E)=1.308 E(BOND)=688.902 E(ANGL)=239.355 | | E(DIHE)=2822.000 E(IMPR)=57.523 E(VDW )=1792.545 E(ELEC)=-27157.520 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=58.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21499.088 grad(E)=1.210 E(BOND)=688.745 E(ANGL)=238.184 | | E(DIHE)=2821.921 E(IMPR)=56.906 E(VDW )=1794.082 E(ELEC)=-27161.980 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=57.884 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21499.230 grad(E)=1.427 E(BOND)=689.006 E(ANGL)=238.111 | | E(DIHE)=2821.911 E(IMPR)=57.148 E(VDW )=1794.413 E(ELEC)=-27162.858 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=57.858 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21501.176 grad(E)=2.180 E(BOND)=690.496 E(ANGL)=237.707 | | E(DIHE)=2822.058 E(IMPR)=58.233 E(VDW )=1796.503 E(ELEC)=-27169.053 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=57.666 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21502.431 grad(E)=1.223 E(BOND)=689.577 E(ANGL)=237.670 | | E(DIHE)=2821.991 E(IMPR)=56.414 E(VDW )=1795.658 E(ELEC)=-27166.676 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=57.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.683 grad(E)=0.964 E(BOND)=689.542 E(ANGL)=237.369 | | E(DIHE)=2822.098 E(IMPR)=55.867 E(VDW )=1796.674 E(ELEC)=-27170.063 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=57.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21506.246 grad(E)=1.366 E(BOND)=689.939 E(ANGL)=237.466 | | E(DIHE)=2822.174 E(IMPR)=56.216 E(VDW )=1797.344 E(ELEC)=-27172.167 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=57.624 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.757 grad(E)=1.807 E(BOND)=689.908 E(ANGL)=237.475 | | E(DIHE)=2822.357 E(IMPR)=56.763 E(VDW )=1799.139 E(ELEC)=-27177.098 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=57.580 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21509.088 grad(E)=1.301 E(BOND)=689.772 E(ANGL)=237.371 | | E(DIHE)=2822.307 E(IMPR)=55.928 E(VDW )=1798.662 E(ELEC)=-27175.846 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=57.589 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.734 grad(E)=0.902 E(BOND)=688.372 E(ANGL)=236.844 | | E(DIHE)=2822.281 E(IMPR)=55.550 E(VDW )=1799.908 E(ELEC)=-27178.393 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=57.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21513.495 grad(E)=1.234 E(BOND)=687.930 E(ANGL)=236.829 | | E(DIHE)=2822.277 E(IMPR)=56.092 E(VDW )=1800.853 E(ELEC)=-27180.195 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=57.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21515.648 grad(E)=1.875 E(BOND)=686.241 E(ANGL)=236.255 | | E(DIHE)=2822.083 E(IMPR)=57.170 E(VDW )=1803.056 E(ELEC)=-27183.242 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=57.628 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21516.216 grad(E)=1.228 E(BOND)=686.554 E(ANGL)=236.287 | | E(DIHE)=2822.137 E(IMPR)=55.997 E(VDW )=1802.338 E(ELEC)=-27182.290 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=57.622 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21518.756 grad(E)=1.031 E(BOND)=685.609 E(ANGL)=235.905 | | E(DIHE)=2822.056 E(IMPR)=55.691 E(VDW )=1803.948 E(ELEC)=-27184.742 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=57.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21518.764 grad(E)=0.973 E(BOND)=685.627 E(ANGL)=235.904 | | E(DIHE)=2822.060 E(IMPR)=55.622 E(VDW )=1803.858 E(ELEC)=-27184.610 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=57.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21521.029 grad(E)=0.648 E(BOND)=685.647 E(ANGL)=235.840 | | E(DIHE)=2822.037 E(IMPR)=55.048 E(VDW )=1804.899 E(ELEC)=-27187.252 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=57.596 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21521.504 grad(E)=0.866 E(BOND)=686.013 E(ANGL)=236.014 | | E(DIHE)=2822.030 E(IMPR)=55.158 E(VDW )=1805.669 E(ELEC)=-27189.134 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=57.593 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21524.463 grad(E)=0.700 E(BOND)=686.515 E(ANGL)=236.186 | | E(DIHE)=2821.863 E(IMPR)=54.797 E(VDW )=1807.049 E(ELEC)=-27193.656 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=57.632 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21524.915 grad(E)=0.983 E(BOND)=687.289 E(ANGL)=236.595 | | E(DIHE)=2821.784 E(IMPR)=54.952 E(VDW )=1807.881 E(ELEC)=-27196.239 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=57.657 | | 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= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-21526.659 grad(E)=1.857 E(BOND)=687.773 E(ANGL)=236.290 | | E(DIHE)=2821.498 E(IMPR)=56.194 E(VDW )=1810.324 E(ELEC)=-27201.503 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=57.630 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21527.206 grad(E)=1.205 E(BOND)=687.379 E(ANGL)=236.242 | | E(DIHE)=2821.582 E(IMPR)=55.100 E(VDW )=1809.494 E(ELEC)=-27199.778 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=57.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21529.318 grad(E)=0.985 E(BOND)=687.755 E(ANGL)=235.801 | | E(DIHE)=2821.390 E(IMPR)=54.907 E(VDW )=1811.211 E(ELEC)=-27203.036 | | E(HARM)=0.000 E(CDIH)=5.081 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21529.331 grad(E)=0.910 E(BOND)=687.689 E(ANGL)=235.808 | | E(DIHE)=2821.403 E(IMPR)=54.827 E(VDW )=1811.083 E(ELEC)=-27202.801 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=57.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21531.057 grad(E)=0.704 E(BOND)=687.939 E(ANGL)=235.501 | | E(DIHE)=2821.370 E(IMPR)=54.652 E(VDW )=1811.994 E(ELEC)=-27205.028 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=57.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21531.441 grad(E)=1.024 E(BOND)=688.355 E(ANGL)=235.407 | | E(DIHE)=2821.363 E(IMPR)=55.010 E(VDW )=1812.698 E(ELEC)=-27206.685 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=57.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21533.169 grad(E)=1.204 E(BOND)=689.474 E(ANGL)=235.459 | | E(DIHE)=2821.386 E(IMPR)=55.057 E(VDW )=1814.467 E(ELEC)=-27211.275 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=57.355 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21533.228 grad(E)=1.007 E(BOND)=689.241 E(ANGL)=235.409 | | E(DIHE)=2821.381 E(IMPR)=54.842 E(VDW )=1814.188 E(ELEC)=-27210.572 | | E(HARM)=0.000 E(CDIH)=4.909 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21535.314 grad(E)=0.778 E(BOND)=689.764 E(ANGL)=235.395 | | E(DIHE)=2821.349 E(IMPR)=54.589 E(VDW )=1815.792 E(ELEC)=-27214.473 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=57.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21535.407 grad(E)=0.945 E(BOND)=690.011 E(ANGL)=235.459 | | E(DIHE)=2821.350 E(IMPR)=54.769 E(VDW )=1816.222 E(ELEC)=-27215.487 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=57.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21537.460 grad(E)=0.909 E(BOND)=689.651 E(ANGL)=235.250 | | E(DIHE)=2821.246 E(IMPR)=54.886 E(VDW )=1818.229 E(ELEC)=-27218.993 | | E(HARM)=0.000 E(CDIH)=5.111 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21537.470 grad(E)=0.975 E(BOND)=689.659 E(ANGL)=235.256 | | E(DIHE)=2821.240 E(IMPR)=54.973 E(VDW )=1818.383 E(ELEC)=-27219.254 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=57.155 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21539.296 grad(E)=0.975 E(BOND)=688.825 E(ANGL)=234.855 | | E(DIHE)=2821.188 E(IMPR)=55.082 E(VDW )=1820.648 E(ELEC)=-27222.139 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=57.176 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21539.321 grad(E)=0.869 E(BOND)=688.866 E(ANGL)=234.868 | | E(DIHE)=2821.190 E(IMPR)=54.943 E(VDW )=1820.410 E(ELEC)=-27221.843 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=57.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21541.295 grad(E)=0.611 E(BOND)=688.185 E(ANGL)=234.361 | | E(DIHE)=2821.320 E(IMPR)=54.673 E(VDW )=1822.008 E(ELEC)=-27224.131 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=57.272 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21541.558 grad(E)=0.811 E(BOND)=688.082 E(ANGL)=234.254 | | E(DIHE)=2821.399 E(IMPR)=54.838 E(VDW )=1822.866 E(ELEC)=-27225.318 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=57.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21542.750 grad(E)=1.370 E(BOND)=688.131 E(ANGL)=234.007 | | E(DIHE)=2821.587 E(IMPR)=55.360 E(VDW )=1825.260 E(ELEC)=-27229.779 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=57.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21542.961 grad(E)=0.961 E(BOND)=688.017 E(ANGL)=234.002 | | E(DIHE)=2821.532 E(IMPR)=54.864 E(VDW )=1824.580 E(ELEC)=-27228.534 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=57.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21544.400 grad(E)=0.699 E(BOND)=688.188 E(ANGL)=234.078 | | E(DIHE)=2821.695 E(IMPR)=54.358 E(VDW )=1826.445 E(ELEC)=-27232.007 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=57.597 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21544.401 grad(E)=0.717 E(BOND)=688.202 E(ANGL)=234.086 | | E(DIHE)=2821.700 E(IMPR)=54.366 E(VDW )=1826.496 E(ELEC)=-27232.101 | | E(HARM)=0.000 E(CDIH)=5.249 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.596 grad(E)=0.577 E(BOND)=687.913 E(ANGL)=234.024 | | E(DIHE)=2821.708 E(IMPR)=54.104 E(VDW )=1827.685 E(ELEC)=-27233.856 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=57.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.967 grad(E)=0.895 E(BOND)=687.854 E(ANGL)=234.106 | | E(DIHE)=2821.721 E(IMPR)=54.226 E(VDW )=1828.832 E(ELEC)=-27235.516 | | E(HARM)=0.000 E(CDIH)=5.088 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21546.971 grad(E)=1.168 E(BOND)=687.937 E(ANGL)=234.031 | | E(DIHE)=2821.553 E(IMPR)=54.631 E(VDW )=1831.264 E(ELEC)=-27239.156 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=57.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21547.119 grad(E)=0.828 E(BOND)=687.848 E(ANGL)=234.007 | | E(DIHE)=2821.595 E(IMPR)=54.235 E(VDW )=1830.614 E(ELEC)=-27238.197 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=57.777 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21548.597 grad(E)=0.553 E(BOND)=688.016 E(ANGL)=233.650 | | E(DIHE)=2821.504 E(IMPR)=54.279 E(VDW )=1832.105 E(ELEC)=-27240.948 | | E(HARM)=0.000 E(CDIH)=5.029 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= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21549.057 grad(E)=0.739 E(BOND)=688.482 E(ANGL)=233.488 | | E(DIHE)=2821.425 E(IMPR)=54.721 E(VDW )=1833.553 E(ELEC)=-27243.556 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=57.763 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21550.786 grad(E)=0.625 E(BOND)=689.516 E(ANGL)=233.591 | | E(DIHE)=2821.480 E(IMPR)=54.742 E(VDW )=1836.000 E(ELEC)=-27248.896 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=57.684 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21550.814 grad(E)=0.706 E(BOND)=689.731 E(ANGL)=233.649 | | E(DIHE)=2821.489 E(IMPR)=54.847 E(VDW )=1836.359 E(ELEC)=-27249.664 | | E(HARM)=0.000 E(CDIH)=5.102 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-21552.352 grad(E)=0.815 E(BOND)=690.631 E(ANGL)=233.872 | | E(DIHE)=2821.391 E(IMPR)=55.029 E(VDW )=1839.037 E(ELEC)=-27254.923 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=57.627 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21552.355 grad(E)=0.781 E(BOND)=690.573 E(ANGL)=233.852 | | E(DIHE)=2821.394 E(IMPR)=54.990 E(VDW )=1838.924 E(ELEC)=-27254.706 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=57.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21552.973 grad(E)=1.362 E(BOND)=690.794 E(ANGL)=233.675 | | E(DIHE)=2821.207 E(IMPR)=55.740 E(VDW )=1841.538 E(ELEC)=-27258.610 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=57.672 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21553.319 grad(E)=0.800 E(BOND)=690.625 E(ANGL)=233.686 | | E(DIHE)=2821.275 E(IMPR)=55.041 E(VDW )=1840.548 E(ELEC)=-27257.150 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=57.655 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21554.655 grad(E)=0.539 E(BOND)=690.229 E(ANGL)=233.373 | | E(DIHE)=2821.193 E(IMPR)=54.723 E(VDW )=1842.145 E(ELEC)=-27259.135 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=57.729 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21554.889 grad(E)=0.719 E(BOND)=690.164 E(ANGL)=233.297 | | E(DIHE)=2821.146 E(IMPR)=54.786 E(VDW )=1843.169 E(ELEC)=-27260.378 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=57.777 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21556.143 grad(E)=0.929 E(BOND)=689.912 E(ANGL)=233.267 | | E(DIHE)=2821.191 E(IMPR)=54.933 E(VDW )=1845.242 E(ELEC)=-27263.664 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=57.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21556.143 grad(E)=0.916 E(BOND)=689.912 E(ANGL)=233.265 | | E(DIHE)=2821.191 E(IMPR)=54.920 E(VDW )=1845.213 E(ELEC)=-27263.618 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=57.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21557.372 grad(E)=0.735 E(BOND)=689.995 E(ANGL)=233.648 | | E(DIHE)=2821.155 E(IMPR)=54.804 E(VDW )=1847.335 E(ELEC)=-27267.247 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=57.965 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21557.372 grad(E)=0.720 E(BOND)=689.988 E(ANGL)=233.637 | | E(DIHE)=2821.156 E(IMPR)=54.791 E(VDW )=1847.291 E(ELEC)=-27267.174 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=57.964 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21558.473 grad(E)=0.489 E(BOND)=689.841 E(ANGL)=233.770 | | E(DIHE)=2821.043 E(IMPR)=54.710 E(VDW )=1848.573 E(ELEC)=-27269.315 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=57.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21558.742 grad(E)=0.665 E(BOND)=689.886 E(ANGL)=233.980 | | E(DIHE)=2820.960 E(IMPR)=54.954 E(VDW )=1849.610 E(ELEC)=-27271.016 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=58.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21559.988 grad(E)=0.631 E(BOND)=689.414 E(ANGL)=233.765 | | E(DIHE)=2820.921 E(IMPR)=54.684 E(VDW )=1851.607 E(ELEC)=-27273.386 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=58.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21559.994 grad(E)=0.676 E(BOND)=689.404 E(ANGL)=233.765 | | E(DIHE)=2820.919 E(IMPR)=54.706 E(VDW )=1851.755 E(ELEC)=-27273.558 | | E(HARM)=0.000 E(CDIH)=5.003 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21560.813 grad(E)=1.010 E(BOND)=689.041 E(ANGL)=233.467 | | E(DIHE)=2820.979 E(IMPR)=54.704 E(VDW )=1853.839 E(ELEC)=-27275.965 | | E(HARM)=0.000 E(CDIH)=5.095 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21560.924 grad(E)=0.731 E(BOND)=689.078 E(ANGL)=233.501 | | E(DIHE)=2820.962 E(IMPR)=54.492 E(VDW )=1853.298 E(ELEC)=-27275.348 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=58.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21562.095 grad(E)=0.534 E(BOND)=689.211 E(ANGL)=233.368 | | E(DIHE)=2821.033 E(IMPR)=54.152 E(VDW )=1854.804 E(ELEC)=-27277.750 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=58.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21562.179 grad(E)=0.674 E(BOND)=689.356 E(ANGL)=233.379 | | E(DIHE)=2821.060 E(IMPR)=54.184 E(VDW )=1855.336 E(ELEC)=-27278.584 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=58.027 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21563.063 grad(E)=0.917 E(BOND)=690.235 E(ANGL)=233.454 | | E(DIHE)=2821.039 E(IMPR)=54.475 E(VDW )=1857.157 E(ELEC)=-27282.440 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=58.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21563.087 grad(E)=0.784 E(BOND)=690.084 E(ANGL)=233.426 | | E(DIHE)=2821.041 E(IMPR)=54.337 E(VDW )=1856.900 E(ELEC)=-27281.901 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=58.018 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21564.208 grad(E)=0.525 E(BOND)=690.961 E(ANGL)=233.448 | | E(DIHE)=2821.053 E(IMPR)=54.134 E(VDW )=1858.515 E(ELEC)=-27285.315 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=58.007 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21564.273 grad(E)=0.642 E(BOND)=691.306 E(ANGL)=233.508 | | E(DIHE)=2821.058 E(IMPR)=54.203 E(VDW )=1859.013 E(ELEC)=-27286.352 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=58.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21565.243 grad(E)=0.662 E(BOND)=691.367 E(ANGL)=233.147 | | E(DIHE)=2821.134 E(IMPR)=54.264 E(VDW )=1860.441 E(ELEC)=-27288.630 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=58.018 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21565.296 grad(E)=0.834 E(BOND)=691.433 E(ANGL)=233.077 | | E(DIHE)=2821.157 E(IMPR)=54.418 E(VDW )=1860.864 E(ELEC)=-27289.296 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=58.022 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21566.339 grad(E)=0.595 E(BOND)=691.477 E(ANGL)=232.721 | | E(DIHE)=2821.239 E(IMPR)=54.281 E(VDW )=1862.681 E(ELEC)=-27291.880 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=58.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21566.339 grad(E)=0.607 E(BOND)=691.483 E(ANGL)=232.717 | | E(DIHE)=2821.241 E(IMPR)=54.290 E(VDW )=1862.718 E(ELEC)=-27291.932 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=58.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.218 grad(E)=0.439 E(BOND)=691.408 E(ANGL)=232.636 | | E(DIHE)=2821.233 E(IMPR)=54.117 E(VDW )=1863.623 E(ELEC)=-27293.363 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=58.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.685 grad(E)=0.616 E(BOND)=691.601 E(ANGL)=232.695 | | E(DIHE)=2821.228 E(IMPR)=54.129 E(VDW )=1864.944 E(ELEC)=-27295.406 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=58.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-21568.788 grad(E)=0.836 E(BOND)=691.898 E(ANGL)=233.105 | | E(DIHE)=2821.111 E(IMPR)=54.410 E(VDW )=1867.109 E(ELEC)=-27299.480 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=58.043 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21568.825 grad(E)=0.702 E(BOND)=691.803 E(ANGL)=233.008 | | E(DIHE)=2821.128 E(IMPR)=54.256 E(VDW )=1866.773 E(ELEC)=-27298.860 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=58.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21569.655 grad(E)=0.949 E(BOND)=691.653 E(ANGL)=233.382 | | E(DIHE)=2821.192 E(IMPR)=54.329 E(VDW )=1868.559 E(ELEC)=-27301.788 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=57.986 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21569.722 grad(E)=0.732 E(BOND)=691.638 E(ANGL)=233.271 | | E(DIHE)=2821.177 E(IMPR)=54.158 E(VDW )=1868.173 E(ELEC)=-27301.165 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=57.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21570.769 grad(E)=0.511 E(BOND)=691.194 E(ANGL)=233.321 | | E(DIHE)=2821.272 E(IMPR)=53.852 E(VDW )=1869.514 E(ELEC)=-27302.878 | | E(HARM)=0.000 E(CDIH)=5.040 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21570.799 grad(E)=0.595 E(BOND)=691.149 E(ANGL)=233.360 | | E(DIHE)=2821.293 E(IMPR)=53.889 E(VDW )=1869.789 E(ELEC)=-27303.222 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=57.900 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21571.765 grad(E)=0.456 E(BOND)=690.670 E(ANGL)=233.279 | | E(DIHE)=2821.295 E(IMPR)=53.729 E(VDW )=1870.821 E(ELEC)=-27304.360 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=57.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21571.904 grad(E)=0.625 E(BOND)=690.540 E(ANGL)=233.316 | | E(DIHE)=2821.299 E(IMPR)=53.792 E(VDW )=1871.399 E(ELEC)=-27304.983 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=57.758 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21572.065 grad(E)=1.341 E(BOND)=690.442 E(ANGL)=233.852 | | E(DIHE)=2821.225 E(IMPR)=54.326 E(VDW )=1873.029 E(ELEC)=-27307.467 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=57.625 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21572.500 grad(E)=0.665 E(BOND)=690.411 E(ANGL)=233.558 | | E(DIHE)=2821.258 E(IMPR)=53.709 E(VDW )=1872.271 E(ELEC)=-27306.325 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=57.685 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21573.305 grad(E)=0.428 E(BOND)=690.466 E(ANGL)=233.841 | | E(DIHE)=2821.211 E(IMPR)=53.464 E(VDW )=1873.157 E(ELEC)=-27307.982 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=57.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21573.419 grad(E)=0.553 E(BOND)=690.593 E(ANGL)=234.056 | | E(DIHE)=2821.187 E(IMPR)=53.475 E(VDW )=1873.644 E(ELEC)=-27308.877 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=57.576 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.305 grad(E)=0.408 E(BOND)=690.820 E(ANGL)=233.870 | | E(DIHE)=2821.192 E(IMPR)=53.378 E(VDW )=1874.646 E(ELEC)=-27310.650 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=57.492 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.480 grad(E)=0.571 E(BOND)=691.116 E(ANGL)=233.824 | | E(DIHE)=2821.198 E(IMPR)=53.495 E(VDW )=1875.343 E(ELEC)=-27311.860 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=57.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-21575.252 grad(E)=0.843 E(BOND)=691.591 E(ANGL)=233.232 | | E(DIHE)=2821.253 E(IMPR)=53.787 E(VDW )=1876.961 E(ELEC)=-27314.244 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=57.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21575.314 grad(E)=0.651 E(BOND)=691.434 E(ANGL)=233.323 | | E(DIHE)=2821.239 E(IMPR)=53.599 E(VDW )=1876.610 E(ELEC)=-27313.735 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=57.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21576.016 grad(E)=0.700 E(BOND)=691.767 E(ANGL)=233.033 | | E(DIHE)=2821.284 E(IMPR)=53.574 E(VDW )=1877.873 E(ELEC)=-27315.613 | | E(HARM)=0.000 E(CDIH)=4.787 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21576.034 grad(E)=0.598 E(BOND)=691.699 E(ANGL)=233.058 | | E(DIHE)=2821.277 E(IMPR)=53.505 E(VDW )=1877.699 E(ELEC)=-27315.357 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=57.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21576.852 grad(E)=0.454 E(BOND)=691.889 E(ANGL)=232.951 | | E(DIHE)=2821.258 E(IMPR)=53.362 E(VDW )=1878.672 E(ELEC)=-27317.103 | | E(HARM)=0.000 E(CDIH)=4.847 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21576.955 grad(E)=0.611 E(BOND)=692.072 E(ANGL)=232.954 | | E(DIHE)=2821.250 E(IMPR)=53.435 E(VDW )=1879.168 E(ELEC)=-27317.976 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=57.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21577.449 grad(E)=0.943 E(BOND)=692.622 E(ANGL)=232.987 | | E(DIHE)=2821.186 E(IMPR)=53.749 E(VDW )=1880.804 E(ELEC)=-27321.109 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=57.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21577.584 grad(E)=0.615 E(BOND)=692.400 E(ANGL)=232.943 | | E(DIHE)=2821.205 E(IMPR)=53.449 E(VDW )=1880.282 E(ELEC)=-27320.120 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=57.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21578.348 grad(E)=0.471 E(BOND)=692.651 E(ANGL)=232.957 | | E(DIHE)=2821.148 E(IMPR)=53.287 E(VDW )=1881.525 E(ELEC)=-27322.233 | | E(HARM)=0.000 E(CDIH)=5.024 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21578.384 grad(E)=0.574 E(BOND)=692.770 E(ANGL)=232.992 | | E(DIHE)=2821.134 E(IMPR)=53.323 E(VDW )=1881.867 E(ELEC)=-27322.807 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=57.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21578.963 grad(E)=0.737 E(BOND)=692.642 E(ANGL)=232.819 | | E(DIHE)=2821.156 E(IMPR)=53.520 E(VDW )=1883.298 E(ELEC)=-27324.593 | | E(HARM)=0.000 E(CDIH)=4.895 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21578.983 grad(E)=0.618 E(BOND)=692.643 E(ANGL)=232.833 | | E(DIHE)=2821.152 E(IMPR)=53.417 E(VDW )=1883.078 E(ELEC)=-27324.321 | | E(HARM)=0.000 E(CDIH)=4.917 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.753 grad(E)=0.396 E(BOND)=692.249 E(ANGL)=232.654 | | E(DIHE)=2821.188 E(IMPR)=53.361 E(VDW )=1884.356 E(ELEC)=-27325.618 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=57.288 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21579.823 grad(E)=0.493 E(BOND)=692.165 E(ANGL)=232.629 | | E(DIHE)=2821.204 E(IMPR)=53.441 E(VDW )=1884.877 E(ELEC)=-27326.139 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=57.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21580.582 grad(E)=0.361 E(BOND)=691.854 E(ANGL)=232.497 | | E(DIHE)=2821.152 E(IMPR)=53.310 E(VDW )=1886.101 E(ELEC)=-27327.549 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=57.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-21580.732 grad(E)=0.505 E(BOND)=691.780 E(ANGL)=232.494 | | E(DIHE)=2821.121 E(IMPR)=53.333 E(VDW )=1886.948 E(ELEC)=-27328.511 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=57.240 | | 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= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-21581.263 grad(E)=0.890 E(BOND)=692.029 E(ANGL)=232.600 | | E(DIHE)=2821.243 E(IMPR)=53.616 E(VDW )=1888.927 E(ELEC)=-27331.662 | | E(HARM)=0.000 E(CDIH)=4.757 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21581.374 grad(E)=0.611 E(BOND)=691.895 E(ANGL)=232.531 | | E(DIHE)=2821.205 E(IMPR)=53.375 E(VDW )=1888.341 E(ELEC)=-27330.739 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=57.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21581.965 grad(E)=0.561 E(BOND)=692.065 E(ANGL)=232.542 | | E(DIHE)=2821.258 E(IMPR)=53.452 E(VDW )=1889.684 E(ELEC)=-27332.850 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=57.240 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21581.968 grad(E)=0.517 E(BOND)=692.041 E(ANGL)=232.535 | | E(DIHE)=2821.254 E(IMPR)=53.418 E(VDW )=1889.584 E(ELEC)=-27332.693 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=57.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21582.571 grad(E)=0.365 E(BOND)=691.851 E(ANGL)=232.379 | | E(DIHE)=2821.259 E(IMPR)=53.319 E(VDW )=1890.377 E(ELEC)=-27333.643 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=57.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21582.693 grad(E)=0.502 E(BOND)=691.801 E(ANGL)=232.321 | | E(DIHE)=2821.267 E(IMPR)=53.398 E(VDW )=1890.934 E(ELEC)=-27334.300 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=57.260 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21583.280 grad(E)=0.690 E(BOND)=691.751 E(ANGL)=232.123 | | E(DIHE)=2821.080 E(IMPR)=53.438 E(VDW )=1892.059 E(ELEC)=-27335.742 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=57.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21583.291 grad(E)=0.606 E(BOND)=691.737 E(ANGL)=232.135 | | E(DIHE)=2821.102 E(IMPR)=53.388 E(VDW )=1891.924 E(ELEC)=-27335.571 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=57.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.795 grad(E)=0.596 E(BOND)=692.079 E(ANGL)=232.087 | | E(DIHE)=2820.880 E(IMPR)=53.469 E(VDW )=1892.837 E(ELEC)=-27337.186 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=57.302 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21583.807 grad(E)=0.508 E(BOND)=692.018 E(ANGL)=232.085 | | E(DIHE)=2820.910 E(IMPR)=53.403 E(VDW )=1892.711 E(ELEC)=-27336.967 | | E(HARM)=0.000 E(CDIH)=4.734 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21584.355 grad(E)=0.352 E(BOND)=692.378 E(ANGL)=232.158 | | E(DIHE)=2820.805 E(IMPR)=53.400 E(VDW )=1893.200 E(ELEC)=-27338.253 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=57.316 | | 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= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-21584.549 grad(E)=0.483 E(BOND)=692.886 E(ANGL)=232.320 | | E(DIHE)=2820.698 E(IMPR)=53.537 E(VDW )=1893.721 E(ELEC)=-27339.599 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=57.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21585.032 grad(E)=0.692 E(BOND)=693.301 E(ANGL)=232.508 | | E(DIHE)=2820.582 E(IMPR)=53.538 E(VDW )=1894.551 E(ELEC)=-27341.430 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=57.337 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21585.073 grad(E)=0.531 E(BOND)=693.180 E(ANGL)=232.450 | | E(DIHE)=2820.607 E(IMPR)=53.445 E(VDW )=1894.368 E(ELEC)=-27341.032 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=57.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.681 grad(E)=0.404 E(BOND)=693.183 E(ANGL)=232.356 | | E(DIHE)=2820.508 E(IMPR)=53.319 E(VDW )=1894.960 E(ELEC)=-27342.039 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=57.316 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21585.698 grad(E)=0.471 E(BOND)=693.213 E(ANGL)=232.356 | | E(DIHE)=2820.490 E(IMPR)=53.343 E(VDW )=1895.076 E(ELEC)=-27342.232 | | E(HARM)=0.000 E(CDIH)=4.745 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21586.280 grad(E)=0.444 E(BOND)=693.074 E(ANGL)=232.040 | | E(DIHE)=2820.316 E(IMPR)=53.487 E(VDW )=1895.632 E(ELEC)=-27342.907 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=57.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21586.302 grad(E)=0.538 E(BOND)=693.072 E(ANGL)=231.983 | | E(DIHE)=2820.275 E(IMPR)=53.583 E(VDW )=1895.768 E(ELEC)=-27343.068 | | E(HARM)=0.000 E(CDIH)=4.792 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21586.691 grad(E)=0.713 E(BOND)=693.101 E(ANGL)=231.793 | | E(DIHE)=2820.204 E(IMPR)=53.817 E(VDW )=1896.439 E(ELEC)=-27344.056 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=57.288 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21586.748 grad(E)=0.506 E(BOND)=693.063 E(ANGL)=231.825 | | E(DIHE)=2820.222 E(IMPR)=53.652 E(VDW )=1896.261 E(ELEC)=-27343.798 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=57.289 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21587.253 grad(E)=0.361 E(BOND)=693.063 E(ANGL)=231.886 | | E(DIHE)=2820.227 E(IMPR)=53.550 E(VDW )=1896.712 E(ELEC)=-27344.670 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=57.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21587.304 grad(E)=0.467 E(BOND)=693.105 E(ANGL)=231.939 | | E(DIHE)=2820.230 E(IMPR)=53.599 E(VDW )=1896.911 E(ELEC)=-27345.048 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=57.310 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21587.807 grad(E)=0.532 E(BOND)=692.995 E(ANGL)=231.992 | | E(DIHE)=2820.117 E(IMPR)=53.639 E(VDW )=1897.500 E(ELEC)=-27346.075 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=57.343 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21587.809 grad(E)=0.560 E(BOND)=692.995 E(ANGL)=231.998 | | E(DIHE)=2820.111 E(IMPR)=53.656 E(VDW )=1897.532 E(ELEC)=-27346.130 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=57.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21588.293 grad(E)=0.465 E(BOND)=692.833 E(ANGL)=231.974 | | E(DIHE)=2819.975 E(IMPR)=53.577 E(VDW )=1898.150 E(ELEC)=-27346.930 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=57.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21588.294 grad(E)=0.447 E(BOND)=692.835 E(ANGL)=231.972 | | E(DIHE)=2819.980 E(IMPR)=53.568 E(VDW )=1898.126 E(ELEC)=-27346.900 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=57.393 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21588.771 grad(E)=0.306 E(BOND)=692.591 E(ANGL)=231.789 | | E(DIHE)=2819.949 E(IMPR)=53.431 E(VDW )=1898.479 E(ELEC)=-27347.143 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=57.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-21588.979 grad(E)=0.401 E(BOND)=692.445 E(ANGL)=231.658 | | E(DIHE)=2819.914 E(IMPR)=53.365 E(VDW )=1898.921 E(ELEC)=-27347.438 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=57.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-21589.531 grad(E)=0.499 E(BOND)=692.455 E(ANGL)=231.520 | | E(DIHE)=2819.965 E(IMPR)=53.425 E(VDW )=1899.458 E(ELEC)=-27348.560 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=57.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21589.531 grad(E)=0.498 E(BOND)=692.455 E(ANGL)=231.520 | | E(DIHE)=2819.965 E(IMPR)=53.425 E(VDW )=1899.456 E(ELEC)=-27348.557 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=57.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21589.863 grad(E)=0.684 E(BOND)=692.688 E(ANGL)=231.644 | | E(DIHE)=2819.932 E(IMPR)=53.535 E(VDW )=1899.907 E(ELEC)=-27349.826 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=57.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21589.925 grad(E)=0.469 E(BOND)=692.595 E(ANGL)=231.590 | | E(DIHE)=2819.940 E(IMPR)=53.397 E(VDW )=1899.777 E(ELEC)=-27349.467 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=57.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21590.394 grad(E)=0.325 E(BOND)=692.661 E(ANGL)=231.688 | | E(DIHE)=2819.873 E(IMPR)=53.350 E(VDW )=1899.971 E(ELEC)=-27350.172 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=57.544 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21590.458 grad(E)=0.428 E(BOND)=692.747 E(ANGL)=231.771 | | E(DIHE)=2819.841 E(IMPR)=53.414 E(VDW )=1900.076 E(ELEC)=-27350.542 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=57.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21590.929 grad(E)=0.427 E(BOND)=692.723 E(ANGL)=231.696 | | E(DIHE)=2819.845 E(IMPR)=53.375 E(VDW )=1900.239 E(ELEC)=-27350.993 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=57.523 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21590.931 grad(E)=0.453 E(BOND)=692.729 E(ANGL)=231.696 | | E(DIHE)=2819.845 E(IMPR)=53.387 E(VDW )=1900.250 E(ELEC)=-27351.021 | | E(HARM)=0.000 E(CDIH)=4.661 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21591.276 grad(E)=0.628 E(BOND)=692.669 E(ANGL)=231.560 | | E(DIHE)=2819.884 E(IMPR)=53.421 E(VDW )=1900.353 E(ELEC)=-27351.305 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=57.489 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21591.303 grad(E)=0.485 E(BOND)=692.663 E(ANGL)=231.577 | | E(DIHE)=2819.875 E(IMPR)=53.346 E(VDW )=1900.329 E(ELEC)=-27351.245 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=57.496 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21591.741 grad(E)=0.377 E(BOND)=692.663 E(ANGL)=231.580 | | E(DIHE)=2819.882 E(IMPR)=53.241 E(VDW )=1900.360 E(ELEC)=-27351.600 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=57.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21591.755 grad(E)=0.445 E(BOND)=692.684 E(ANGL)=231.593 | | E(DIHE)=2819.885 E(IMPR)=53.260 E(VDW )=1900.368 E(ELEC)=-27351.675 | | E(HARM)=0.000 E(CDIH)=4.673 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.134 grad(E)=0.467 E(BOND)=692.824 E(ANGL)=231.728 | | E(DIHE)=2819.903 E(IMPR)=53.291 E(VDW )=1900.322 E(ELEC)=-27352.291 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=57.413 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.135 grad(E)=0.462 E(BOND)=692.822 E(ANGL)=231.726 | | E(DIHE)=2819.903 E(IMPR)=53.288 E(VDW )=1900.322 E(ELEC)=-27352.284 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=57.413 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.595 grad(E)=0.319 E(BOND)=692.966 E(ANGL)=231.868 | | E(DIHE)=2819.926 E(IMPR)=53.190 E(VDW )=1900.224 E(ELEC)=-27352.800 | | E(HARM)=0.000 E(CDIH)=4.658 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21592.617 grad(E)=0.384 E(BOND)=693.035 E(ANGL)=231.924 | | E(DIHE)=2819.934 E(IMPR)=53.210 E(VDW )=1900.200 E(ELEC)=-27352.939 | | E(HARM)=0.000 E(CDIH)=4.655 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21593.063 grad(E)=0.297 E(BOND)=692.806 E(ANGL)=231.742 | | E(DIHE)=2819.938 E(IMPR)=53.220 E(VDW )=1900.098 E(ELEC)=-27352.843 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=57.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21593.117 grad(E)=0.400 E(BOND)=692.751 E(ANGL)=231.689 | | E(DIHE)=2819.941 E(IMPR)=53.284 E(VDW )=1900.051 E(ELEC)=-27352.794 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=57.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-21593.296 grad(E)=0.808 E(BOND)=692.372 E(ANGL)=231.471 | | E(DIHE)=2819.947 E(IMPR)=53.571 E(VDW )=1899.924 E(ELEC)=-27352.570 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=57.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21593.422 grad(E)=0.468 E(BOND)=692.488 E(ANGL)=231.536 | | E(DIHE)=2819.944 E(IMPR)=53.321 E(VDW )=1899.971 E(ELEC)=-27352.659 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=57.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21593.818 grad(E)=0.304 E(BOND)=692.323 E(ANGL)=231.497 | | E(DIHE)=2819.920 E(IMPR)=53.184 E(VDW )=1899.929 E(ELEC)=-27352.706 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=57.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21593.856 grad(E)=0.384 E(BOND)=692.288 E(ANGL)=231.505 | | E(DIHE)=2819.911 E(IMPR)=53.188 E(VDW )=1899.912 E(ELEC)=-27352.724 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=57.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.228 grad(E)=0.357 E(BOND)=692.394 E(ANGL)=231.578 | | E(DIHE)=2819.820 E(IMPR)=53.118 E(VDW )=1899.911 E(ELEC)=-27353.198 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=57.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21594.255 grad(E)=0.465 E(BOND)=692.459 E(ANGL)=231.620 | | E(DIHE)=2819.789 E(IMPR)=53.150 E(VDW )=1899.912 E(ELEC)=-27353.366 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.889 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.378 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.238 E(NOE)= 2.831 ========== spectrum 1 restraint 94 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.270 E(NOE)= 3.652 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.258 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.268 E(NOE)= 3.604 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 4 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 4 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.132 E(NOE)= 0.869 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.909 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.999 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.139 E(NOE)= 0.966 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.934 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.754 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.889 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.126 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.573 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.123 E(NOE)= 0.754 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.378 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.238 E(NOE)= 2.831 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.260 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.150 E(NOE)= 1.126 ========== spectrum 1 restraint 94 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.270 E(NOE)= 3.652 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.629 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.109 E(NOE)= 0.599 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.452 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.152 E(NOE)= 1.154 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.879 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.179 E(NOE)= 1.606 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.200 E(NOE)= 1.995 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.710 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.160 E(NOE)= 1.282 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.888 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.128 E(NOE)= 0.813 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.332 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.162 E(NOE)= 1.320 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.829 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.129 E(NOE)= 0.837 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.258 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.268 E(NOE)= 3.604 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.283 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.906 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.196 E(NOE)= 1.930 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.661 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.698 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.128 E(NOE)= 0.816 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.548 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.128 E(NOE)= 0.815 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.469 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.154 E(NOE)= 1.190 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.579 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.662 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.182 E(NOE)= 1.660 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.346 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.136 E(NOE)= 0.928 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.426 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.186 E(NOE)= 1.731 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.330 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.190 E(NOE)= 1.804 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 35 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 35 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 35.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.280009E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 106.369 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.631 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.641 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.640958 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.265 1.329 -0.064 1.016 250.000 ( 40 N | 40 CA ) 1.386 1.458 -0.072 1.279 250.000 ( 39 C | 40 N ) 1.268 1.329 -0.061 0.935 250.000 ( 111 N | 111 CA ) 1.403 1.458 -0.055 0.754 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188441E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 N | 9 CA | 9 C ) 105.231 111.140 -5.909 2.659 250.000 ( 31 HN | 31 N | 31 CA ) 113.531 119.237 -5.706 0.496 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.561 109.283 -5.722 0.499 50.000 ( 30 C | 31 N | 31 HN ) 124.587 119.249 5.338 0.434 50.000 ( 39 N | 39 CA | 39 C ) 106.079 111.140 -5.061 1.951 250.000 ( 39 HB | 39 CB | 39 OG1 ) 114.728 108.693 6.035 0.555 50.000 ( 46 CA | 46 CB | 46 HB ) 100.874 108.278 -7.403 0.835 50.000 ( 65 HA | 65 CA | 65 C ) 103.203 108.991 -5.789 0.510 50.000 ( 74 N | 74 CA | 74 HA ) 115.212 108.051 7.161 0.781 50.000 ( 74 CD | 74 CE | 74 HE1 ) 98.351 108.724 -10.373 1.639 50.000 ( 80 HN | 80 N | 80 CA ) 113.304 119.237 -5.932 0.536 50.000 ( 97 HN | 97 N | 97 CA ) 113.651 119.237 -5.586 0.475 50.000 ( 100 N | 100 CA | 100 HA ) 102.364 108.051 -5.687 0.493 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.452 109.283 -6.831 0.711 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.133 109.283 -7.151 0.779 50.000 ( 123 CB | 123 CG | 123 HG ) 101.989 109.249 -7.260 0.803 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.048 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04757 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 174.607 180.000 5.393 0.886 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -172.636 180.000 -7.364 1.652 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 171.705 180.000 8.295 2.096 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -171.729 180.000 -8.271 2.084 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.221 180.000 6.779 1.400 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.836 180.000 5.164 0.812 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.324 180.000 -6.676 1.358 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.598 180.000 6.402 1.249 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.642 180.000 -5.358 0.874 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.819 180.000 -6.181 1.164 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.107 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10692 (real) X-PLOR> evaluate ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5884 SELRPN: 1960 atoms have been selected out of 5884 SELRPN: 1960 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 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 5884 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11772 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21750.922 grad(E)=2.500 E(BOND)=692.459 E(ANGL)=126.178 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.912 E(ELEC)=-27353.366 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 2 ------ stepsize= 0.4393 ----------------------- | Etotal =-1913.143 grad(E)=95.971 E(BOND)=8664.393 E(ANGL)=11288.429 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=2509.470 E(ELEC)=-27259.329 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 3 ------ stepsize= 0.0011 ----------------------- | Etotal =-21751.048 grad(E)=2.507 E(BOND)=692.567 E(ANGL)=126.004 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.844 E(ELEC)=-27353.357 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21751.261 grad(E)=2.504 E(BOND)=693.012 E(ANGL)=126.015 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.803 E(ELEC)=-27353.985 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-21751.466 grad(E)=2.514 E(BOND)=694.214 E(ANGL)=126.135 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.737 E(ELEC)=-27355.447 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21752.126 grad(E)=2.504 E(BOND)=694.319 E(ANGL)=126.070 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.693 E(ELEC)=-27356.102 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-21752.456 grad(E)=2.504 E(BOND)=694.805 E(ANGL)=126.047 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.772 E(ELEC)=-27356.974 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-21752.434 grad(E)=2.540 E(BOND)=691.196 E(ANGL)=125.820 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.474 E(ELEC)=-27352.818 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-21752.617 grad(E)=2.507 E(BOND)=692.996 E(ANGL)=125.834 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.621 E(ELEC)=-27354.962 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21752.822 grad(E)=2.501 E(BOND)=691.739 E(ANGL)=126.138 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.380 E(ELEC)=-27353.973 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.839 grad(E)=2.502 E(BOND)=691.301 E(ANGL)=126.274 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.291 E(ELEC)=-27353.599 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21753.020 grad(E)=2.501 E(BOND)=691.321 E(ANGL)=126.299 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1899.047 E(ELEC)=-27353.581 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 13 ------ stepsize= 0.0046 ----------------------- | Etotal =-21753.678 grad(E)=2.515 E(BOND)=691.921 E(ANGL)=126.570 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1897.308 E(ELEC)=-27353.371 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 14 ------ stepsize= 0.0012 ----------------------- | Etotal =-21753.313 grad(E)=2.587 E(BOND)=692.164 E(ANGL)=125.443 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1895.741 E(ELEC)=-27350.556 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-21754.022 grad(E)=2.508 E(BOND)=691.832 E(ANGL)=125.861 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1896.623 E(ELEC)=-27352.232 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21754.174 grad(E)=2.502 E(BOND)=692.975 E(ANGL)=126.150 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1896.209 E(ELEC)=-27353.402 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-21754.184 grad(E)=2.500 E(BOND)=692.725 E(ANGL)=126.078 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1896.289 E(ELEC)=-27353.170 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-21754.251 grad(E)=2.500 E(BOND)=692.882 E(ANGL)=126.115 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1896.178 E(ELEC)=-27353.320 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 19 ------ stepsize= 0.0035 ----------------------- | Etotal =-21754.720 grad(E)=2.504 E(BOND)=694.367 E(ANGL)=126.477 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1895.195 E(ELEC)=-27354.654 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 20 ------ stepsize= 0.0047 ----------------------- | Etotal =-21754.956 grad(E)=2.522 E(BOND)=696.601 E(ANGL)=127.082 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1893.916 E(ELEC)=-27356.450 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-21754.755 grad(E)=2.563 E(BOND)=693.469 E(ANGL)=124.523 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1891.574 E(ELEC)=-27348.215 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 22 ------ stepsize= 0.0003 ----------------------- | Etotal =-21755.297 grad(E)=2.504 E(BOND)=695.110 E(ANGL)=125.676 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1892.846 E(ELEC)=-27352.824 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21755.414 grad(E)=2.500 E(BOND)=694.072 E(ANGL)=125.747 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1892.634 E(ELEC)=-27351.761 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 0.0004 ----------------------- | Etotal =-21755.463 grad(E)=2.501 E(BOND)=692.908 E(ANGL)=125.847 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1892.385 E(ELEC)=-27350.497 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-21755.607 grad(E)=2.501 E(BOND)=691.965 E(ANGL)=126.435 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1892.064 E(ELEC)=-27349.965 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21755.638 grad(E)=2.504 E(BOND)=691.324 E(ANGL)=126.887 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1891.832 E(ELEC)=-27349.576 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-21755.857 grad(E)=2.505 E(BOND)=688.177 E(ANGL)=125.676 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1891.288 E(ELEC)=-27344.893 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-21755.872 grad(E)=2.509 E(BOND)=687.156 E(ANGL)=125.302 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1891.110 E(ELEC)=-27343.334 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-21756.191 grad(E)=2.504 E(BOND)=688.381 E(ANGL)=126.198 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1890.599 E(ELEC)=-27345.264 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-21756.241 grad(E)=2.509 E(BOND)=689.155 E(ANGL)=126.768 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1890.317 E(ELEC)=-27346.374 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 31 ------ stepsize= 0.0007 ----------------------- | Etotal =-21756.674 grad(E)=2.500 E(BOND)=692.186 E(ANGL)=126.390 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1889.836 E(ELEC)=-27348.980 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21756.698 grad(E)=2.500 E(BOND)=693.164 E(ANGL)=126.292 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1889.704 E(ELEC)=-27349.752 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-21756.753 grad(E)=2.508 E(BOND)=691.701 E(ANGL)=124.769 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1889.448 E(ELEC)=-27346.565 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 34 ------ stepsize= -0.0003 ----------------------- | Etotal =-21756.763 grad(E)=2.503 E(BOND)=692.108 E(ANGL)=125.177 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1889.520 E(ELEC)=-27347.461 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21756.887 grad(E)=2.502 E(BOND)=692.334 E(ANGL)=125.228 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1889.363 E(ELEC)=-27347.706 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 36 ------ stepsize= 0.0026 ----------------------- | Etotal =-21757.560 grad(E)=2.504 E(BOND)=694.635 E(ANGL)=125.742 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1888.015 E(ELEC)=-27349.846 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-21757.604 grad(E)=2.507 E(BOND)=695.506 E(ANGL)=125.935 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1887.593 E(ELEC)=-27350.533 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 38 ------ stepsize= 0.0020 ----------------------- | Etotal =-21756.758 grad(E)=2.576 E(BOND)=691.381 E(ANGL)=126.065 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1885.950 E(ELEC)=-27344.048 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-21757.884 grad(E)=2.502 E(BOND)=693.729 E(ANGL)=125.878 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1887.016 E(ELEC)=-27348.402 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-21757.934 grad(E)=2.509 E(BOND)=692.080 E(ANGL)=125.986 | | E(DIHE)=2819.789 E(IMPR)=1.926 E(VDW )=1886.638 E(ELEC)=-27346.532 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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 | ------------------------------------------------------------------------------- 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 5884 X-PLOR> vector do (refx=x) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14972 exclusions, 5050 interactions(1-4) and 9922 GB exclusions NBONDS: found 782003 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 =-24013.765 grad(E)=2.311 E(BOND)=692.080 E(ANGL)=125.986 | | E(DIHE)=563.958 E(IMPR)=1.926 E(VDW )=1886.638 E(ELEC)=-27346.532 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=57.549 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24022.883 grad(E)=1.949 E(BOND)=688.305 E(ANGL)=126.340 | | E(DIHE)=564.206 E(IMPR)=2.016 E(VDW )=1885.307 E(ELEC)=-27350.202 | | E(HARM)=0.010 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=57.268 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24042.451 grad(E)=2.352 E(BOND)=685.123 E(ANGL)=133.851 | | E(DIHE)=565.503 E(IMPR)=2.586 E(VDW )=1879.391 E(ELEC)=-27367.335 | | E(HARM)=0.322 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=55.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24073.544 grad(E)=1.702 E(BOND)=677.988 E(ANGL)=149.490 | | E(DIHE)=565.594 E(IMPR)=4.329 E(VDW )=1871.905 E(ELEC)=-27396.314 | | E(HARM)=1.428 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=49.321 | | 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= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-24073.824 grad(E)=1.880 E(BOND)=679.195 E(ANGL)=151.825 | | E(DIHE)=565.612 E(IMPR)=4.564 E(VDW )=1871.197 E(ELEC)=-27399.336 | | E(HARM)=1.598 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=48.672 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24099.566 grad(E)=1.606 E(BOND)=675.331 E(ANGL)=157.220 | | E(DIHE)=566.456 E(IMPR)=7.151 E(VDW )=1861.668 E(ELEC)=-27417.004 | | E(HARM)=3.131 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=43.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24102.225 grad(E)=2.121 E(BOND)=678.318 E(ANGL)=161.804 | | E(DIHE)=566.890 E(IMPR)=8.577 E(VDW )=1857.859 E(ELEC)=-27424.776 | | E(HARM)=4.075 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=41.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24117.816 grad(E)=2.261 E(BOND)=680.328 E(ANGL)=171.438 | | E(DIHE)=567.689 E(IMPR)=14.205 E(VDW )=1844.176 E(ELEC)=-27446.489 | | E(HARM)=7.997 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=37.250 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24121.796 grad(E)=1.464 E(BOND)=673.928 E(ANGL)=166.783 | | E(DIHE)=567.411 E(IMPR)=12.266 E(VDW )=1848.120 E(ELEC)=-27439.793 | | E(HARM)=6.570 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=38.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24134.659 grad(E)=1.143 E(BOND)=673.384 E(ANGL)=164.319 | | E(DIHE)=567.401 E(IMPR)=13.912 E(VDW )=1844.182 E(ELEC)=-27446.217 | | E(HARM)=7.713 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=37.589 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24136.789 grad(E)=1.572 E(BOND)=676.261 E(ANGL)=164.198 | | E(DIHE)=567.413 E(IMPR)=15.000 E(VDW )=1841.961 E(ELEC)=-27450.092 | | E(HARM)=8.527 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=37.071 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24147.925 grad(E)=1.590 E(BOND)=677.154 E(ANGL)=165.151 | | E(DIHE)=567.815 E(IMPR)=18.191 E(VDW )=1839.155 E(ELEC)=-27464.606 | | E(HARM)=11.126 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=35.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24148.657 grad(E)=1.238 E(BOND)=675.156 E(ANGL)=164.169 | | E(DIHE)=567.726 E(IMPR)=17.509 E(VDW )=1839.637 E(ELEC)=-27461.699 | | E(HARM)=10.540 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=35.691 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24158.579 grad(E)=0.978 E(BOND)=672.653 E(ANGL)=164.924 | | E(DIHE)=567.686 E(IMPR)=19.112 E(VDW )=1839.255 E(ELEC)=-27471.698 | | E(HARM)=12.092 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=34.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24159.963 grad(E)=1.338 E(BOND)=673.705 E(ANGL)=166.345 | | E(DIHE)=567.678 E(IMPR)=20.035 E(VDW )=1839.174 E(ELEC)=-27477.114 | | E(HARM)=13.043 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=34.554 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24168.042 grad(E)=1.495 E(BOND)=672.179 E(ANGL)=169.080 | | E(DIHE)=567.976 E(IMPR)=22.420 E(VDW )=1839.452 E(ELEC)=-27492.605 | | E(HARM)=16.124 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=34.549 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24168.761 grad(E)=1.131 E(BOND)=670.907 E(ANGL)=167.882 | | E(DIHE)=567.903 E(IMPR)=21.862 E(VDW )=1839.318 E(ELEC)=-27489.154 | | E(HARM)=15.373 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=34.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24176.984 grad(E)=0.881 E(BOND)=668.917 E(ANGL)=167.318 | | E(DIHE)=568.096 E(IMPR)=22.945 E(VDW )=1839.045 E(ELEC)=-27497.114 | | E(HARM)=17.201 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=34.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24177.845 grad(E)=1.151 E(BOND)=669.621 E(ANGL)=167.767 | | E(DIHE)=568.187 E(IMPR)=23.456 E(VDW )=1839.003 E(ELEC)=-27500.634 | | E(HARM)=18.093 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=34.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24184.366 grad(E)=1.394 E(BOND)=672.944 E(ANGL)=171.269 | | E(DIHE)=568.578 E(IMPR)=25.364 E(VDW )=1836.281 E(ELEC)=-27516.462 | | E(HARM)=21.473 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=33.473 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24184.939 grad(E)=1.051 E(BOND)=670.827 E(ANGL)=170.089 | | E(DIHE)=568.485 E(IMPR)=24.923 E(VDW )=1836.840 E(ELEC)=-27512.959 | | E(HARM)=20.673 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=33.633 | | 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= 0.0006 ----------------------- | Etotal =-24192.406 grad(E)=0.830 E(BOND)=669.373 E(ANGL)=172.520 | | E(DIHE)=568.796 E(IMPR)=25.982 E(VDW )=1834.073 E(ELEC)=-27522.094 | | E(HARM)=23.055 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=33.399 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24193.089 grad(E)=1.082 E(BOND)=670.141 E(ANGL)=174.123 | | E(DIHE)=568.929 E(IMPR)=26.441 E(VDW )=1833.020 E(ELEC)=-27525.807 | | E(HARM)=24.108 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=33.327 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24199.835 grad(E)=1.220 E(BOND)=668.937 E(ANGL)=175.929 | | E(DIHE)=569.565 E(IMPR)=27.457 E(VDW )=1828.657 E(ELEC)=-27533.947 | | E(HARM)=27.636 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=33.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24200.047 grad(E)=1.038 E(BOND)=668.386 E(ANGL)=175.370 | | E(DIHE)=569.467 E(IMPR)=27.293 E(VDW )=1829.267 E(ELEC)=-27532.738 | | E(HARM)=27.073 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=33.342 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24205.447 grad(E)=1.059 E(BOND)=668.367 E(ANGL)=177.206 | | E(DIHE)=570.179 E(IMPR)=27.930 E(VDW )=1825.678 E(ELEC)=-27540.543 | | E(HARM)=29.947 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=33.628 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24205.608 grad(E)=0.895 E(BOND)=667.760 E(ANGL)=176.730 | | E(DIHE)=570.074 E(IMPR)=27.830 E(VDW )=1826.176 E(ELEC)=-27539.406 | | E(HARM)=29.502 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=33.581 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24210.528 grad(E)=0.713 E(BOND)=665.277 E(ANGL)=178.530 | | E(DIHE)=570.549 E(IMPR)=28.282 E(VDW )=1824.835 E(ELEC)=-27544.897 | | E(HARM)=31.460 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=33.470 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24210.686 grad(E)=0.839 E(BOND)=665.300 E(ANGL)=179.117 | | E(DIHE)=570.652 E(IMPR)=28.386 E(VDW )=1824.570 E(ELEC)=-27546.067 | | E(HARM)=31.900 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=33.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24214.679 grad(E)=0.897 E(BOND)=665.479 E(ANGL)=181.934 | | E(DIHE)=571.246 E(IMPR)=28.934 E(VDW )=1823.591 E(ELEC)=-27555.065 | | E(HARM)=34.052 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=33.019 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24214.714 grad(E)=0.820 E(BOND)=665.241 E(ANGL)=181.600 | | E(DIHE)=571.195 E(IMPR)=28.884 E(VDW )=1823.666 E(ELEC)=-27554.301 | | E(HARM)=33.860 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=33.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24218.451 grad(E)=0.729 E(BOND)=666.153 E(ANGL)=181.697 | | E(DIHE)=571.581 E(IMPR)=29.113 E(VDW )=1822.999 E(ELEC)=-27560.623 | | E(HARM)=35.523 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=32.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24218.452 grad(E)=0.735 E(BOND)=666.182 E(ANGL)=181.707 | | E(DIHE)=571.585 E(IMPR)=29.115 E(VDW )=1822.994 E(ELEC)=-27560.682 | | E(HARM)=35.539 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=32.776 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24221.730 grad(E)=0.701 E(BOND)=666.414 E(ANGL)=181.216 | | E(DIHE)=571.915 E(IMPR)=29.323 E(VDW )=1822.793 E(ELEC)=-27564.738 | | E(HARM)=36.779 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=32.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24221.747 grad(E)=0.751 E(BOND)=666.585 E(ANGL)=181.233 | | E(DIHE)=571.941 E(IMPR)=29.342 E(VDW )=1822.783 E(ELEC)=-27565.054 | | E(HARM)=36.882 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=32.483 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24225.004 grad(E)=0.681 E(BOND)=666.560 E(ANGL)=182.358 | | E(DIHE)=572.194 E(IMPR)=29.812 E(VDW )=1822.431 E(ELEC)=-27570.727 | | E(HARM)=38.303 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=31.896 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24225.005 grad(E)=0.674 E(BOND)=666.539 E(ANGL)=182.338 | | E(DIHE)=572.191 E(IMPR)=29.806 E(VDW )=1822.434 E(ELEC)=-27570.665 | | E(HARM)=38.287 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=31.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24227.856 grad(E)=0.637 E(BOND)=665.318 E(ANGL)=182.060 | | E(DIHE)=572.492 E(IMPR)=30.123 E(VDW )=1822.308 E(ELEC)=-27572.976 | | E(HARM)=39.348 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=31.496 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24227.898 grad(E)=0.716 E(BOND)=665.371 E(ANGL)=182.104 | | E(DIHE)=572.534 E(IMPR)=30.171 E(VDW )=1822.299 E(ELEC)=-27573.297 | | E(HARM)=39.504 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=31.443 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24230.577 grad(E)=0.663 E(BOND)=664.669 E(ANGL)=182.305 | | E(DIHE)=572.866 E(IMPR)=30.409 E(VDW )=1821.711 E(ELEC)=-27576.608 | | E(HARM)=40.597 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=31.320 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24271.174 grad(E)=0.735 E(BOND)=664.669 E(ANGL)=182.305 | | E(DIHE)=572.866 E(IMPR)=30.409 E(VDW )=1821.711 E(ELEC)=-27576.608 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=31.320 | | 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= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-24268.670 grad(E)=1.855 E(BOND)=667.785 E(ANGL)=186.913 | | E(DIHE)=573.274 E(IMPR)=31.353 E(VDW )=1820.151 E(ELEC)=-27581.566 | | E(HARM)=0.083 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=31.274 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24273.136 grad(E)=0.619 E(BOND)=663.800 E(ANGL)=183.546 | | E(DIHE)=573.023 E(IMPR)=30.773 E(VDW )=1821.077 E(ELEC)=-27578.557 | | E(HARM)=0.013 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=31.299 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24275.182 grad(E)=0.432 E(BOND)=663.646 E(ANGL)=185.236 | | E(DIHE)=573.126 E(IMPR)=31.459 E(VDW )=1820.413 E(ELEC)=-27582.375 | | E(HARM)=0.048 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=31.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24275.735 grad(E)=0.598 E(BOND)=664.155 E(ANGL)=187.044 | | E(DIHE)=573.217 E(IMPR)=32.058 E(VDW )=1819.868 E(ELEC)=-27585.644 | | E(HARM)=0.101 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=31.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24278.438 grad(E)=0.643 E(BOND)=663.898 E(ANGL)=190.682 | | E(DIHE)=573.467 E(IMPR)=33.706 E(VDW )=1818.016 E(ELEC)=-27591.411 | | E(HARM)=0.292 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=30.807 | | 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= 0.0001 ----------------------- | Etotal =-24278.479 grad(E)=0.724 E(BOND)=664.047 E(ANGL)=191.274 | | E(DIHE)=573.503 E(IMPR)=33.940 E(VDW )=1817.771 E(ELEC)=-27592.213 | | E(HARM)=0.329 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=30.760 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24281.542 grad(E)=0.597 E(BOND)=662.820 E(ANGL)=196.268 | | E(DIHE)=573.918 E(IMPR)=36.096 E(VDW )=1814.876 E(ELEC)=-27599.251 | | E(HARM)=0.748 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=30.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24281.582 grad(E)=0.665 E(BOND)=662.849 E(ANGL)=196.999 | | E(DIHE)=573.973 E(IMPR)=36.380 E(VDW )=1814.520 E(ELEC)=-27600.156 | | E(HARM)=0.818 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=30.622 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24284.365 grad(E)=0.597 E(BOND)=662.368 E(ANGL)=201.296 | | E(DIHE)=574.242 E(IMPR)=38.415 E(VDW )=1811.980 E(ELEC)=-27606.435 | | E(HARM)=1.431 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=30.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24284.382 grad(E)=0.643 E(BOND)=662.449 E(ANGL)=201.707 | | E(DIHE)=574.265 E(IMPR)=38.592 E(VDW )=1811.773 E(ELEC)=-27606.968 | | E(HARM)=1.493 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=30.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24286.640 grad(E)=0.695 E(BOND)=662.246 E(ANGL)=203.999 | | E(DIHE)=574.591 E(IMPR)=40.501 E(VDW )=1810.165 E(ELEC)=-27612.437 | | E(HARM)=2.337 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=29.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24286.688 grad(E)=0.604 E(BOND)=662.068 E(ANGL)=203.643 | | E(DIHE)=574.549 E(IMPR)=40.256 E(VDW )=1810.357 E(ELEC)=-27611.748 | | E(HARM)=2.217 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=29.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24289.106 grad(E)=0.519 E(BOND)=662.946 E(ANGL)=205.187 | | E(DIHE)=574.796 E(IMPR)=41.541 E(VDW )=1809.921 E(ELEC)=-27618.084 | | E(HARM)=2.988 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=29.584 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24289.191 grad(E)=0.622 E(BOND)=663.405 E(ANGL)=205.650 | | E(DIHE)=574.853 E(IMPR)=41.838 E(VDW )=1809.838 E(ELEC)=-27619.522 | | E(HARM)=3.186 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=29.516 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24291.597 grad(E)=0.664 E(BOND)=663.236 E(ANGL)=207.057 | | E(DIHE)=575.045 E(IMPR)=43.023 E(VDW )=1810.443 E(ELEC)=-27626.348 | | E(HARM)=4.356 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=29.385 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24291.600 grad(E)=0.641 E(BOND)=663.191 E(ANGL)=206.989 | | E(DIHE)=575.038 E(IMPR)=42.981 E(VDW )=1810.420 E(ELEC)=-27626.112 | | E(HARM)=4.312 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=29.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24294.323 grad(E)=0.563 E(BOND)=663.288 E(ANGL)=207.608 | | E(DIHE)=575.418 E(IMPR)=43.809 E(VDW )=1811.412 E(ELEC)=-27632.814 | | E(HARM)=5.618 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=29.203 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24294.368 grad(E)=0.638 E(BOND)=663.514 E(ANGL)=207.786 | | E(DIHE)=575.475 E(IMPR)=43.934 E(VDW )=1811.570 E(ELEC)=-27633.802 | | E(HARM)=5.832 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=29.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24296.665 grad(E)=0.749 E(BOND)=663.832 E(ANGL)=208.918 | | E(DIHE)=575.818 E(IMPR)=44.526 E(VDW )=1812.305 E(ELEC)=-27640.980 | | E(HARM)=7.584 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=29.126 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24296.726 grad(E)=0.639 E(BOND)=663.554 E(ANGL)=208.684 | | E(DIHE)=575.770 E(IMPR)=44.440 E(VDW )=1812.193 E(ELEC)=-27639.979 | | E(HARM)=7.320 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=29.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24299.817 grad(E)=0.542 E(BOND)=662.606 E(ANGL)=209.428 | | E(DIHE)=576.178 E(IMPR)=44.690 E(VDW )=1812.113 E(ELEC)=-27645.122 | | E(HARM)=8.980 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=29.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24300.140 grad(E)=0.727 E(BOND)=662.788 E(ANGL)=210.004 | | E(DIHE)=576.363 E(IMPR)=44.816 E(VDW )=1812.116 E(ELEC)=-27647.419 | | E(HARM)=9.801 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=29.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24303.153 grad(E)=0.743 E(BOND)=663.019 E(ANGL)=211.183 | | E(DIHE)=577.057 E(IMPR)=45.180 E(VDW )=1810.824 E(ELEC)=-27655.003 | | E(HARM)=12.662 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=29.883 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24303.200 grad(E)=0.655 E(BOND)=662.776 E(ANGL)=210.968 | | E(DIHE)=576.980 E(IMPR)=45.135 E(VDW )=1810.953 E(ELEC)=-27654.169 | | E(HARM)=12.322 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=29.839 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24305.318 grad(E)=0.620 E(BOND)=662.779 E(ANGL)=212.128 | | E(DIHE)=577.416 E(IMPR)=45.425 E(VDW )=1809.464 E(ELEC)=-27658.878 | | E(HARM)=14.514 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=29.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24305.358 grad(E)=0.542 E(BOND)=662.596 E(ANGL)=211.927 | | E(DIHE)=577.363 E(IMPR)=45.387 E(VDW )=1809.634 E(ELEC)=-27658.312 | | E(HARM)=14.237 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=29.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24306.984 grad(E)=0.398 E(BOND)=662.166 E(ANGL)=212.912 | | E(DIHE)=577.693 E(IMPR)=45.671 E(VDW )=1808.417 E(ELEC)=-27661.393 | | E(HARM)=15.574 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=29.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24306.999 grad(E)=0.436 E(BOND)=662.219 E(ANGL)=213.051 | | E(DIHE)=577.728 E(IMPR)=45.703 E(VDW )=1808.291 E(ELEC)=-27661.724 | | E(HARM)=15.723 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=30.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24308.140 grad(E)=0.424 E(BOND)=662.024 E(ANGL)=214.292 | | E(DIHE)=577.968 E(IMPR)=45.947 E(VDW )=1807.206 E(ELEC)=-27663.981 | | E(HARM)=16.606 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=29.869 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24308.146 grad(E)=0.455 E(BOND)=662.063 E(ANGL)=214.407 | | E(DIHE)=577.986 E(IMPR)=45.967 E(VDW )=1807.123 E(ELEC)=-27664.158 | | E(HARM)=16.677 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=29.858 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24309.317 grad(E)=0.368 E(BOND)=661.758 E(ANGL)=216.043 | | E(DIHE)=578.210 E(IMPR)=46.297 E(VDW )=1805.916 E(ELEC)=-27666.776 | | E(HARM)=17.552 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=29.760 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24309.318 grad(E)=0.379 E(BOND)=661.770 E(ANGL)=216.103 | | E(DIHE)=578.217 E(IMPR)=46.308 E(VDW )=1805.880 E(ELEC)=-27666.857 | | E(HARM)=17.580 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=29.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24310.266 grad(E)=0.378 E(BOND)=661.619 E(ANGL)=216.866 | | E(DIHE)=578.350 E(IMPR)=46.578 E(VDW )=1805.262 E(ELEC)=-27668.747 | | E(HARM)=18.080 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=29.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24310.289 grad(E)=0.442 E(BOND)=661.681 E(ANGL)=217.039 | | E(DIHE)=578.375 E(IMPR)=46.630 E(VDW )=1805.152 E(ELEC)=-27669.093 | | E(HARM)=18.176 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=29.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24311.312 grad(E)=0.359 E(BOND)=661.572 E(ANGL)=217.482 | | E(DIHE)=578.470 E(IMPR)=46.936 E(VDW )=1804.467 E(ELEC)=-27670.733 | | E(HARM)=18.687 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=29.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24311.315 grad(E)=0.378 E(BOND)=661.597 E(ANGL)=217.522 | | E(DIHE)=578.475 E(IMPR)=46.955 E(VDW )=1804.428 E(ELEC)=-27670.829 | | E(HARM)=18.719 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=29.763 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24312.192 grad(E)=0.333 E(BOND)=661.865 E(ANGL)=216.821 | | E(DIHE)=578.599 E(IMPR)=47.202 E(VDW )=1803.838 E(ELEC)=-27671.446 | | E(HARM)=19.049 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=29.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24312.217 grad(E)=0.390 E(BOND)=662.009 E(ANGL)=216.715 | | E(DIHE)=578.623 E(IMPR)=47.253 E(VDW )=1803.726 E(ELEC)=-27671.567 | | E(HARM)=19.118 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=29.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24312.956 grad(E)=0.391 E(BOND)=662.626 E(ANGL)=214.945 | | E(DIHE)=578.714 E(IMPR)=47.521 E(VDW )=1803.517 E(ELEC)=-27671.805 | | E(HARM)=19.428 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=30.005 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85466 28.85027 -3.28505 velocity [A/ps] : -0.02670 -0.01116 -0.01799 ang. mom. [amu A/ps] : -70619.68804 15184.61856 7441.10217 kin. ener. [Kcal/mol] : 0.40808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85466 28.85027 -3.28505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22576.738 E(kin)=1755.646 temperature=100.100 | | Etotal =-24332.384 grad(E)=0.429 E(BOND)=662.626 E(ANGL)=214.945 | | E(DIHE)=578.714 E(IMPR)=47.521 E(VDW )=1803.517 E(ELEC)=-27671.805 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=30.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20515.188 E(kin)=1441.918 temperature=82.212 | | Etotal =-21957.107 grad(E)=16.906 E(BOND)=1264.598 E(ANGL)=657.979 | | E(DIHE)=593.825 E(IMPR)=71.360 E(VDW )=1802.140 E(ELEC)=-26820.333 | | E(HARM)=431.167 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=38.210 | | 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)=-21375.756 E(kin)=1417.619 temperature=80.827 | | Etotal =-22793.375 grad(E)=13.130 E(BOND)=1009.129 E(ANGL)=519.524 | | E(DIHE)=584.997 E(IMPR)=61.574 E(VDW )=1833.898 E(ELEC)=-27195.995 | | E(HARM)=356.178 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=32.769 | | 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)=659.323 E(kin)=180.768 temperature=10.307 | | Etotal =575.401 grad(E)=2.578 E(BOND)=108.651 E(ANGL)=107.923 | | E(DIHE)=4.505 E(IMPR)=8.395 E(VDW )=37.656 E(ELEC)=295.263 | | E(HARM)=144.394 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20816.646 E(kin)=1802.586 temperature=102.776 | | Etotal =-22619.231 grad(E)=15.452 E(BOND)=1004.313 E(ANGL)=623.434 | | E(DIHE)=612.158 E(IMPR)=62.857 E(VDW )=1906.553 E(ELEC)=-27246.040 | | E(HARM)=377.469 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=35.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20595.719 E(kin)=1816.919 temperature=103.593 | | Etotal =-22412.639 grad(E)=14.961 E(BOND)=1079.041 E(ANGL)=605.143 | | E(DIHE)=605.921 E(IMPR)=74.360 E(VDW )=1837.643 E(ELEC)=-27071.870 | | E(HARM)=419.377 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=32.906 | | 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)=141.202 E(kin)=153.815 temperature=8.770 | | Etotal =215.549 grad(E)=1.854 E(BOND)=100.384 E(ANGL)=80.655 | | E(DIHE)=5.529 E(IMPR)=5.400 E(VDW )=42.191 E(ELEC)=136.852 | | E(HARM)=29.425 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=2.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20985.738 E(kin)=1617.269 temperature=92.210 | | Etotal =-22603.007 grad(E)=14.046 E(BOND)=1044.085 E(ANGL)=562.334 | | E(DIHE)=595.459 E(IMPR)=67.967 E(VDW )=1835.770 E(ELEC)=-27133.933 | | E(HARM)=387.778 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=32.837 | | 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 100 steps ----------------------- | E(kin)+E(total)=615.985 E(kin)=260.822 temperature=14.871 | | Etotal =474.356 grad(E)=2.425 E(BOND)=110.286 E(ANGL)=104.446 | | E(DIHE)=11.614 E(IMPR)=9.523 E(VDW )=40.032 E(ELEC)=238.341 | | E(HARM)=108.887 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=2.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20723.957 E(kin)=1790.654 temperature=102.096 | | Etotal =-22514.611 grad(E)=14.045 E(BOND)=1075.375 E(ANGL)=557.883 | | E(DIHE)=614.384 E(IMPR)=70.695 E(VDW )=1871.301 E(ELEC)=-27153.121 | | E(HARM)=406.959 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=36.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20780.314 E(kin)=1738.473 temperature=99.121 | | Etotal =-22518.787 grad(E)=14.545 E(BOND)=1084.631 E(ANGL)=582.520 | | E(DIHE)=615.025 E(IMPR)=63.519 E(VDW )=1902.636 E(ELEC)=-27212.505 | | E(HARM)=404.903 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=35.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.362 E(kin)=109.390 temperature=6.237 | | Etotal =112.606 grad(E)=1.437 E(BOND)=86.308 E(ANGL)=50.533 | | E(DIHE)=2.232 E(IMPR)=2.347 E(VDW )=15.903 E(ELEC)=39.107 | | E(HARM)=16.466 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=2.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20917.263 E(kin)=1657.671 temperature=94.514 | | Etotal =-22574.934 grad(E)=14.212 E(BOND)=1057.600 E(ANGL)=569.062 | | E(DIHE)=601.981 E(IMPR)=66.484 E(VDW )=1858.059 E(ELEC)=-27160.123 | | E(HARM)=393.486 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=33.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=512.743 E(kin)=229.359 temperature=13.077 | | Etotal =394.730 grad(E)=2.160 E(BOND)=104.676 E(ANGL)=90.633 | | E(DIHE)=13.291 E(IMPR)=8.167 E(VDW )=46.327 E(ELEC)=199.380 | | E(HARM)=89.776 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=3.058 | | 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 782012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20815.295 E(kin)=1729.589 temperature=98.614 | | Etotal =-22544.884 grad(E)=14.522 E(BOND)=1009.299 E(ANGL)=575.735 | | E(DIHE)=603.499 E(IMPR)=69.449 E(VDW )=1848.188 E(ELEC)=-27098.024 | | E(HARM)=408.201 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=33.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20770.659 E(kin)=1769.854 temperature=100.910 | | Etotal =-22540.513 grad(E)=14.582 E(BOND)=1051.236 E(ANGL)=581.032 | | E(DIHE)=610.597 E(IMPR)=73.201 E(VDW )=1845.026 E(ELEC)=-27143.735 | | E(HARM)=403.175 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=33.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.014 E(kin)=73.514 temperature=4.191 | | Etotal =70.978 grad(E)=0.757 E(BOND)=64.352 E(ANGL)=27.208 | | E(DIHE)=4.492 E(IMPR)=3.487 E(VDW )=19.329 E(ELEC)=44.321 | | E(HARM)=7.387 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=2.863 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20880.612 E(kin)=1685.716 temperature=96.113 | | Etotal =-22566.328 grad(E)=14.305 E(BOND)=1056.009 E(ANGL)=572.055 | | E(DIHE)=604.135 E(IMPR)=68.163 E(VDW )=1854.800 E(ELEC)=-27156.026 | | E(HARM)=395.908 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=33.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=448.711 E(kin)=207.761 temperature=11.846 | | Etotal =344.007 grad(E)=1.915 E(BOND)=96.232 E(ANGL)=79.829 | | E(DIHE)=12.307 E(IMPR)=7.844 E(VDW )=41.652 E(ELEC)=174.229 | | E(HARM)=77.949 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=3.011 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85384 28.85286 -3.28312 velocity [A/ps] : 0.02298 -0.01061 0.00357 ang. mom. [amu A/ps] : -47264.81243 -14316.20275-181240.70341 kin. ener. [Kcal/mol] : 0.22970 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85384 28.85286 -3.28312 velocity [A/ps] : -0.01684 -0.01250 -0.02097 ang. mom. [amu A/ps] : -76208.74134 -54971.76778 -5425.29534 kin. ener. [Kcal/mol] : 0.30917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85384 28.85286 -3.28312 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19430.105 E(kin)=3522.980 temperature=200.866 | | Etotal =-22953.085 grad(E)=14.152 E(BOND)=1009.299 E(ANGL)=575.735 | | E(DIHE)=603.499 E(IMPR)=69.449 E(VDW )=1848.188 E(ELEC)=-27098.024 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=33.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16865.383 E(kin)=3260.910 temperature=185.924 | | Etotal =-20126.293 grad(E)=22.652 E(BOND)=1781.334 E(ANGL)=1045.920 | | E(DIHE)=623.325 E(IMPR)=87.036 E(VDW )=1863.739 E(ELEC)=-26389.634 | | E(HARM)=812.174 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=41.886 | | 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)=-17909.322 E(kin)=3084.874 temperature=175.887 | | Etotal =-20994.196 grad(E)=20.419 E(BOND)=1501.069 E(ANGL)=915.433 | | E(DIHE)=611.718 E(IMPR)=78.711 E(VDW )=1898.732 E(ELEC)=-26740.224 | | E(HARM)=695.864 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=37.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=840.332 E(kin)=221.052 temperature=12.603 | | Etotal =719.184 grad(E)=1.811 E(BOND)=134.296 E(ANGL)=112.935 | | E(DIHE)=5.053 E(IMPR)=6.118 E(VDW )=45.862 E(ELEC)=304.086 | | E(HARM)=275.317 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=3.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17186.067 E(kin)=3579.276 temperature=204.076 | | Etotal =-20765.343 grad(E)=22.112 E(BOND)=1575.073 E(ANGL)=989.724 | | E(DIHE)=627.368 E(IMPR)=79.742 E(VDW )=1894.533 E(ELEC)=-26747.671 | | E(HARM)=760.634 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=47.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16945.861 E(kin)=3570.972 temperature=203.602 | | Etotal =-20516.832 grad(E)=22.009 E(BOND)=1635.552 E(ANGL)=1012.496 | | E(DIHE)=626.732 E(IMPR)=84.047 E(VDW )=1866.247 E(ELEC)=-26577.505 | | E(HARM)=788.197 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=39.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.184 E(kin)=127.309 temperature=7.259 | | Etotal =209.159 grad(E)=1.007 E(BOND)=114.279 E(ANGL)=69.602 | | E(DIHE)=1.844 E(IMPR)=1.974 E(VDW )=26.215 E(ELEC)=138.818 | | E(HARM)=28.709 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=4.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17427.591 E(kin)=3327.923 temperature=189.745 | | Etotal =-20755.514 grad(E)=21.214 E(BOND)=1568.311 E(ANGL)=963.965 | | E(DIHE)=619.225 E(IMPR)=81.379 E(VDW )=1882.489 E(ELEC)=-26658.864 | | E(HARM)=742.030 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=38.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=771.994 E(kin)=302.669 temperature=17.257 | | Etotal =580.910 grad(E)=1.667 E(BOND)=141.665 E(ANGL)=105.616 | | E(DIHE)=8.416 E(IMPR)=5.271 E(VDW )=40.732 E(ELEC)=249.978 | | E(HARM)=201.105 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=4.208 | | 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 781657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16991.522 E(kin)=3453.123 temperature=196.883 | | Etotal =-20444.645 grad(E)=22.451 E(BOND)=1593.920 E(ANGL)=1035.304 | | E(DIHE)=621.540 E(IMPR)=83.080 E(VDW )=1960.973 E(ELEC)=-26569.372 | | E(HARM)=779.799 E(CDIH)=9.226 E(NCS )=0.000 E(NOE )=40.885 | | 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)=-17114.791 E(kin)=3471.859 temperature=197.951 | | Etotal =-20586.650 grad(E)=21.769 E(BOND)=1606.493 E(ANGL)=1004.278 | | E(DIHE)=626.536 E(IMPR)=80.454 E(VDW )=1912.989 E(ELEC)=-26651.417 | | E(HARM)=786.785 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=39.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.641 E(kin)=89.698 temperature=5.114 | | Etotal =116.782 grad(E)=0.878 E(BOND)=106.671 E(ANGL)=54.502 | | E(DIHE)=2.507 E(IMPR)=3.344 E(VDW )=42.442 E(ELEC)=83.875 | | E(HARM)=21.317 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=1.771 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17323.324 E(kin)=3375.902 temperature=192.480 | | Etotal =-20699.226 grad(E)=21.399 E(BOND)=1581.038 E(ANGL)=977.403 | | E(DIHE)=621.662 E(IMPR)=81.071 E(VDW )=1892.656 E(ELEC)=-26656.382 | | E(HARM)=756.949 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=39.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=648.595 E(kin)=261.454 temperature=14.907 | | Etotal =485.647 grad(E)=1.476 E(BOND)=132.273 E(ANGL)=93.743 | | E(DIHE)=7.822 E(IMPR)=4.737 E(VDW )=43.741 E(ELEC)=209.801 | | E(HARM)=166.008 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=3.640 | | 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 781542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17215.016 E(kin)=3738.907 temperature=213.177 | | Etotal =-20953.923 grad(E)=20.017 E(BOND)=1415.225 E(ANGL)=904.534 | | E(DIHE)=613.850 E(IMPR)=76.403 E(VDW )=1913.359 E(ELEC)=-26667.862 | | E(HARM)=739.577 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=44.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17084.566 E(kin)=3551.225 temperature=202.477 | | Etotal =-20635.791 grad(E)=21.774 E(BOND)=1600.491 E(ANGL)=1006.475 | | E(DIHE)=619.868 E(IMPR)=81.782 E(VDW )=1908.089 E(ELEC)=-26657.808 | | E(HARM)=755.978 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=41.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.376 E(kin)=75.037 temperature=4.278 | | Etotal =104.161 grad(E)=0.734 E(BOND)=108.903 E(ANGL)=42.600 | | E(DIHE)=3.778 E(IMPR)=2.058 E(VDW )=24.166 E(ELEC)=99.634 | | E(HARM)=8.584 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=5.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17263.635 E(kin)=3419.733 temperature=194.979 | | Etotal =-20683.367 grad(E)=21.493 E(BOND)=1585.901 E(ANGL)=984.671 | | E(DIHE)=621.214 E(IMPR)=81.249 E(VDW )=1896.514 E(ELEC)=-26656.738 | | E(HARM)=756.706 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=39.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=571.959 E(kin)=241.743 temperature=13.783 | | Etotal =424.684 grad(E)=1.339 E(BOND)=127.114 E(ANGL)=84.870 | | E(DIHE)=7.075 E(IMPR)=4.241 E(VDW )=40.319 E(ELEC)=188.400 | | E(HARM)=143.832 E(CDIH)=1.851 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85344 28.85281 -3.28331 velocity [A/ps] : 0.01153 0.00643 0.00069 ang. mom. [amu A/ps] : 53941.76481 71577.60284 -36261.62816 kin. ener. [Kcal/mol] : 0.06146 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85344 28.85281 -3.28331 velocity [A/ps] : 0.00188 0.00858 0.00139 ang. mom. [amu A/ps] :-263594.23883-110717.68967 -29554.11551 kin. ener. [Kcal/mol] : 0.02783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85344 28.85281 -3.28331 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16403.356 E(kin)=5290.144 temperature=301.623 | | Etotal =-21693.500 grad(E)=19.506 E(BOND)=1415.225 E(ANGL)=904.534 | | E(DIHE)=613.850 E(IMPR)=76.403 E(VDW )=1913.359 E(ELEC)=-26667.862 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=44.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13137.756 E(kin)=5039.031 temperature=287.305 | | Etotal =-18176.787 grad(E)=27.645 E(BOND)=2307.983 E(ANGL)=1429.914 | | E(DIHE)=628.976 E(IMPR)=104.935 E(VDW )=1834.919 E(ELEC)=-25794.708 | | E(HARM)=1244.169 E(CDIH)=14.524 E(NCS )=0.000 E(NOE )=52.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14501.145 E(kin)=4723.683 temperature=269.325 | | Etotal =-19224.828 grad(E)=25.335 E(BOND)=1994.588 E(ANGL)=1279.425 | | E(DIHE)=622.824 E(IMPR)=90.510 E(VDW )=1913.525 E(ELEC)=-26205.565 | | E(HARM)=1025.113 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=45.874 | | 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 50 steps ----------------------- | E(kin)+E(total)=1085.195 E(kin)=267.432 temperature=15.248 | | Etotal =945.037 grad(E)=1.720 E(BOND)=164.379 E(ANGL)=136.068 | | E(DIHE)=6.410 E(IMPR)=8.417 E(VDW )=76.389 E(ELEC)=369.784 | | E(HARM)=409.466 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=4.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13439.828 E(kin)=5295.946 temperature=301.953 | | Etotal =-18735.774 grad(E)=27.453 E(BOND)=2236.103 E(ANGL)=1441.474 | | E(DIHE)=632.145 E(IMPR)=91.375 E(VDW )=1998.035 E(ELEC)=-26302.275 | | E(HARM)=1107.735 E(CDIH)=14.918 E(NCS )=0.000 E(NOE )=44.716 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13164.147 E(kin)=5319.900 temperature=303.319 | | Etotal =-18484.047 grad(E)=27.116 E(BOND)=2193.151 E(ANGL)=1419.966 | | E(DIHE)=632.732 E(IMPR)=96.130 E(VDW )=1915.785 E(ELEC)=-25947.598 | | E(HARM)=1151.209 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=44.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.056 E(kin)=130.139 temperature=7.420 | | Etotal =214.168 grad(E)=0.858 E(BOND)=119.852 E(ANGL)=69.695 | | E(DIHE)=4.679 E(IMPR)=3.151 E(VDW )=42.418 E(ELEC)=166.721 | | E(HARM)=41.028 E(CDIH)=2.548 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13832.646 E(kin)=5021.791 temperature=286.322 | | Etotal =-18854.437 grad(E)=26.226 E(BOND)=2093.869 E(ANGL)=1349.695 | | E(DIHE)=627.778 E(IMPR)=93.320 E(VDW )=1914.655 E(ELEC)=-26076.582 | | E(HARM)=1088.161 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=45.337 | | 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 100 steps ----------------------- | E(kin)+E(total)=1022.172 E(kin)=364.824 temperature=20.801 | | Etotal =778.890 grad(E)=1.625 E(BOND)=174.784 E(ANGL)=128.934 | | E(DIHE)=7.486 E(IMPR)=6.949 E(VDW )=61.794 E(ELEC)=314.491 | | E(HARM)=297.738 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=5.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13310.888 E(kin)=5179.051 temperature=295.289 | | Etotal =-18489.940 grad(E)=27.076 E(BOND)=2165.365 E(ANGL)=1425.433 | | E(DIHE)=643.674 E(IMPR)=91.593 E(VDW )=1956.052 E(ELEC)=-26003.039 | | E(HARM)=1159.288 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=61.282 | | 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)=-13410.134 E(kin)=5235.421 temperature=298.503 | | Etotal =-18645.555 grad(E)=26.780 E(BOND)=2153.528 E(ANGL)=1394.307 | | E(DIHE)=638.862 E(IMPR)=88.342 E(VDW )=1954.228 E(ELEC)=-26087.853 | | E(HARM)=1156.912 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=46.719 | | 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)=49.343 E(kin)=104.892 temperature=5.981 | | Etotal =121.292 grad(E)=0.879 E(BOND)=119.555 E(ANGL)=62.416 | | E(DIHE)=2.813 E(IMPR)=2.194 E(VDW )=26.361 E(ELEC)=89.329 | | E(HARM)=15.089 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=6.394 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13691.809 E(kin)=5093.001 temperature=290.382 | | Etotal =-18784.810 grad(E)=26.410 E(BOND)=2113.756 E(ANGL)=1364.566 | | E(DIHE)=631.473 E(IMPR)=91.661 E(VDW )=1927.846 E(ELEC)=-26080.339 | | E(HARM)=1111.078 E(CDIH)=9.352 E(NCS )=0.000 E(NOE )=45.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=858.509 E(kin)=320.219 temperature=18.258 | | Etotal =647.338 grad(E)=1.444 E(BOND)=161.002 E(ANGL)=113.241 | | E(DIHE)=8.204 E(IMPR)=6.269 E(VDW )=55.905 E(ELEC)=261.963 | | E(HARM)=245.408 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=5.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13448.150 E(kin)=5590.624 temperature=318.755 | | Etotal =-19038.773 grad(E)=25.244 E(BOND)=1965.777 E(ANGL)=1274.672 | | E(DIHE)=628.373 E(IMPR)=90.129 E(VDW )=2011.176 E(ELEC)=-26170.884 | | E(HARM)=1113.897 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=38.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13320.369 E(kin)=5295.114 temperature=301.906 | | Etotal =-18615.483 grad(E)=26.844 E(BOND)=2147.228 E(ANGL)=1398.991 | | E(DIHE)=634.610 E(IMPR)=95.017 E(VDW )=1982.333 E(ELEC)=-26094.655 | | E(HARM)=1163.997 E(CDIH)=11.309 E(NCS )=0.000 E(NOE )=45.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.853 E(kin)=106.040 temperature=6.046 | | Etotal =127.034 grad(E)=0.871 E(BOND)=123.441 E(ANGL)=57.648 | | E(DIHE)=3.885 E(IMPR)=2.953 E(VDW )=42.135 E(ELEC)=122.903 | | E(HARM)=16.175 E(CDIH)=2.871 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 200 steps ----------------------------- | E(kin)+E(total)=-13598.949 E(kin)=5143.529 temperature=293.263 | | Etotal =-18742.478 grad(E)=26.519 E(BOND)=2122.124 E(ANGL)=1373.172 | | E(DIHE)=632.257 E(IMPR)=92.500 E(VDW )=1941.468 E(ELEC)=-26083.918 | | E(HARM)=1124.308 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=45.770 | | 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 200 steps ----------------------- | E(kin)+E(total)=760.912 E(kin)=295.594 temperature=16.854 | | Etotal =568.942 grad(E)=1.338 E(BOND)=153.169 E(ANGL)=103.299 | | E(DIHE)=7.490 E(IMPR)=5.811 E(VDW )=57.832 E(ELEC)=235.124 | | E(HARM)=213.914 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=6.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85632 28.85268 -3.27998 velocity [A/ps] : -0.00045 -0.00495 0.00662 ang. mom. [amu A/ps] : 24895.42771-113835.98865-262740.20360 kin. ener. [Kcal/mol] : 0.02410 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85632 28.85268 -3.27998 velocity [A/ps] : 0.01907 -0.01637 -0.02572 ang. mom. [amu A/ps] :-317953.45425-134792.41081 412439.14011 kin. ener. [Kcal/mol] : 0.45466 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85632 28.85268 -3.27998 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13230.390 E(kin)=6922.281 temperature=394.681 | | Etotal =-20152.671 grad(E)=24.682 E(BOND)=1965.777 E(ANGL)=1274.672 | | E(DIHE)=628.373 E(IMPR)=90.129 E(VDW )=2011.176 E(ELEC)=-26170.884 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=38.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9359.503 E(kin)=6746.874 temperature=384.680 | | Etotal =-16106.377 grad(E)=32.165 E(BOND)=2990.722 E(ANGL)=1893.446 | | E(DIHE)=640.928 E(IMPR)=106.334 E(VDW )=1794.238 E(ELEC)=-25251.869 | | E(HARM)=1654.780 E(CDIH)=12.624 E(NCS )=0.000 E(NOE )=52.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10978.324 E(kin)=6378.320 temperature=363.666 | | Etotal =-17356.643 grad(E)=29.880 E(BOND)=2533.117 E(ANGL)=1682.505 | | E(DIHE)=631.651 E(IMPR)=102.135 E(VDW )=1965.523 E(ELEC)=-25676.639 | | E(HARM)=1344.475 E(CDIH)=11.153 E(NCS )=0.000 E(NOE )=49.437 | | 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)=1277.504 E(kin)=308.941 temperature=17.615 | | Etotal =1114.414 grad(E)=1.723 E(BOND)=203.586 E(ANGL)=169.056 | | E(DIHE)=4.718 E(IMPR)=6.154 E(VDW )=138.081 E(ELEC)=395.751 | | E(HARM)=558.946 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=9.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9632.678 E(kin)=7080.181 temperature=403.683 | | Etotal =-16712.859 grad(E)=31.863 E(BOND)=2767.440 E(ANGL)=1898.184 | | E(DIHE)=649.589 E(IMPR)=110.867 E(VDW )=2020.107 E(ELEC)=-25716.890 | | E(HARM)=1495.412 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=56.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9416.187 E(kin)=7070.568 temperature=403.135 | | Etotal =-16486.755 grad(E)=31.701 E(BOND)=2771.773 E(ANGL)=1831.328 | | E(DIHE)=652.377 E(IMPR)=109.142 E(VDW )=1894.683 E(ELEC)=-25332.961 | | E(HARM)=1527.049 E(CDIH)=10.558 E(NCS )=0.000 E(NOE )=49.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.779 E(kin)=135.281 temperature=7.713 | | Etotal =201.405 grad(E)=0.804 E(BOND)=144.374 E(ANGL)=74.843 | | E(DIHE)=6.664 E(IMPR)=3.641 E(VDW )=62.600 E(ELEC)=196.965 | | E(HARM)=32.141 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=3.643 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10197.255 E(kin)=6724.444 temperature=383.401 | | Etotal =-16921.699 grad(E)=30.791 E(BOND)=2652.445 E(ANGL)=1756.917 | | E(DIHE)=642.014 E(IMPR)=105.639 E(VDW )=1930.103 E(ELEC)=-25504.800 | | E(HARM)=1435.762 E(CDIH)=10.855 E(NCS )=0.000 E(NOE )=49.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1197.814 E(kin)=420.327 temperature=23.965 | | Etotal =911.273 grad(E)=1.624 E(BOND)=213.037 E(ANGL)=150.425 | | E(DIHE)=11.863 E(IMPR)=6.151 E(VDW )=112.903 E(ELEC)=356.701 | | E(HARM)=406.276 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=7.105 | | 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 780358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9630.047 E(kin)=6849.370 temperature=390.523 | | Etotal =-16479.417 grad(E)=31.924 E(BOND)=2737.679 E(ANGL)=1807.369 | | E(DIHE)=659.236 E(IMPR)=110.587 E(VDW )=2034.587 E(ELEC)=-25409.372 | | E(HARM)=1508.464 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=60.636 | | 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)=-9651.415 E(kin)=7008.893 temperature=399.619 | | Etotal =-16660.307 grad(E)=31.406 E(BOND)=2718.648 E(ANGL)=1809.503 | | E(DIHE)=656.734 E(IMPR)=110.115 E(VDW )=2012.449 E(ELEC)=-25524.992 | | E(HARM)=1498.658 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=47.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.318 E(kin)=105.525 temperature=6.017 | | Etotal =104.676 grad(E)=0.671 E(BOND)=125.774 E(ANGL)=59.589 | | E(DIHE)=6.272 E(IMPR)=3.668 E(VDW )=30.748 E(ELEC)=95.757 | | E(HARM)=16.475 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10015.308 E(kin)=6819.260 temperature=388.807 | | Etotal =-16834.568 grad(E)=30.996 E(BOND)=2674.513 E(ANGL)=1774.446 | | E(DIHE)=646.920 E(IMPR)=107.131 E(VDW )=1957.552 E(ELEC)=-25511.531 | | E(HARM)=1456.727 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=48.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1011.333 E(kin)=373.464 temperature=21.293 | | Etotal =756.603 grad(E)=1.411 E(BOND)=191.059 E(ANGL)=129.936 | | E(DIHE)=12.453 E(IMPR)=5.845 E(VDW )=101.588 E(ELEC)=296.599 | | E(HARM)=333.181 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=7.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9699.098 E(kin)=7330.544 temperature=417.958 | | Etotal =-17029.642 grad(E)=30.075 E(BOND)=2494.756 E(ANGL)=1734.174 | | E(DIHE)=648.352 E(IMPR)=113.573 E(VDW )=1973.283 E(ELEC)=-25469.677 | | E(HARM)=1400.934 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=57.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9577.294 E(kin)=7037.832 temperature=401.269 | | Etotal =-16615.126 grad(E)=31.437 E(BOND)=2716.904 E(ANGL)=1822.710 | | E(DIHE)=655.987 E(IMPR)=106.139 E(VDW )=2004.484 E(ELEC)=-25492.636 | | E(HARM)=1509.302 E(CDIH)=11.424 E(NCS )=0.000 E(NOE )=50.560 | | 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)=53.374 E(kin)=106.654 temperature=6.081 | | Etotal =130.091 grad(E)=0.576 E(BOND)=147.176 E(ANGL)=55.386 | | E(DIHE)=4.826 E(IMPR)=3.765 E(VDW )=28.440 E(ELEC)=121.374 | | E(HARM)=42.015 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=7.074 | | 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)=-9905.805 E(kin)=6873.903 temperature=391.922 | | Etotal =-16779.708 grad(E)=31.106 E(BOND)=2685.111 E(ANGL)=1786.512 | | E(DIHE)=649.187 E(IMPR)=106.883 E(VDW )=1969.285 E(ELEC)=-25506.807 | | E(HARM)=1469.871 E(CDIH)=11.011 E(NCS )=0.000 E(NOE )=49.241 | | 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 200 steps ----------------------- | E(kin)+E(total)=896.538 E(kin)=341.186 temperature=19.453 | | Etotal =665.279 grad(E)=1.270 E(BOND)=182.016 E(ANGL)=117.755 | | E(DIHE)=11.728 E(IMPR)=5.417 E(VDW )=91.407 E(ELEC)=264.061 | | E(HARM)=290.202 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=7.063 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85620 28.85327 -3.28011 velocity [A/ps] : -0.01853 -0.01707 0.00835 ang. mom. [amu A/ps] : -24791.50535 46645.91969-140195.42916 kin. ener. [Kcal/mol] : 0.24770 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85620 28.85327 -3.28011 velocity [A/ps] : 0.00588 0.01496 0.01855 ang. mom. [amu A/ps] : 35920.12662 216850.29049 -81197.90450 kin. ener. [Kcal/mol] : 0.21186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85620 28.85327 -3.28011 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9767.163 E(kin)=8663.413 temperature=493.953 | | Etotal =-18430.576 grad(E)=29.535 E(BOND)=2494.756 E(ANGL)=1734.174 | | E(DIHE)=648.352 E(IMPR)=113.573 E(VDW )=1973.283 E(ELEC)=-25469.677 | | E(HARM)=0.000 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=57.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5460.565 E(kin)=8485.357 temperature=483.801 | | Etotal =-13945.923 grad(E)=36.154 E(BOND)=3423.010 E(ANGL)=2364.155 | | E(DIHE)=670.585 E(IMPR)=130.381 E(VDW )=1744.017 E(ELEC)=-24446.300 | | E(HARM)=2099.421 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=54.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7364.642 E(kin)=8058.710 temperature=459.475 | | Etotal =-15423.352 grad(E)=33.660 E(BOND)=3029.442 E(ANGL)=2111.693 | | E(DIHE)=658.762 E(IMPR)=116.819 E(VDW )=1962.112 E(ELEC)=-25023.517 | | E(HARM)=1646.525 E(CDIH)=14.376 E(NCS )=0.000 E(NOE )=60.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1439.075 E(kin)=305.780 temperature=17.434 | | Etotal =1306.774 grad(E)=1.569 E(BOND)=199.634 E(ANGL)=166.596 | | E(DIHE)=6.311 E(IMPR)=11.541 E(VDW )=164.406 E(ELEC)=438.956 | | E(HARM)=714.467 E(CDIH)=3.644 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 779701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5743.165 E(kin)=8873.123 temperature=505.910 | | Etotal =-14616.288 grad(E)=35.449 E(BOND)=3227.304 E(ANGL)=2372.090 | | E(DIHE)=672.647 E(IMPR)=133.275 E(VDW )=1888.940 E(ELEC)=-24775.176 | | E(HARM)=1799.537 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=49.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5501.253 E(kin)=8826.266 temperature=503.238 | | Etotal =-14327.519 grad(E)=35.603 E(BOND)=3305.483 E(ANGL)=2308.347 | | E(DIHE)=673.919 E(IMPR)=128.175 E(VDW )=1827.896 E(ELEC)=-24498.358 | | E(HARM)=1856.087 E(CDIH)=16.370 E(NCS )=0.000 E(NOE )=54.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.155 E(kin)=128.014 temperature=7.299 | | Etotal =211.260 grad(E)=0.507 E(BOND)=121.132 E(ANGL)=72.124 | | E(DIHE)=3.553 E(IMPR)=4.898 E(VDW )=48.298 E(ELEC)=132.435 | | E(HARM)=84.871 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=7.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6432.948 E(kin)=8442.488 temperature=481.357 | | Etotal =-14875.436 grad(E)=34.632 E(BOND)=3167.463 E(ANGL)=2210.020 | | E(DIHE)=666.340 E(IMPR)=122.497 E(VDW )=1895.004 E(ELEC)=-24760.938 | | E(HARM)=1751.306 E(CDIH)=15.373 E(NCS )=0.000 E(NOE )=57.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1383.547 E(kin)=449.700 temperature=25.640 | | Etotal =1084.600 grad(E)=1.517 E(BOND)=215.205 E(ANGL)=161.698 | | E(DIHE)=9.147 E(IMPR)=10.528 E(VDW )=138.508 E(ELEC)=417.203 | | E(HARM)=519.434 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5793.033 E(kin)=8598.622 temperature=490.259 | | Etotal =-14391.656 grad(E)=35.906 E(BOND)=3306.015 E(ANGL)=2350.070 | | E(DIHE)=679.984 E(IMPR)=117.735 E(VDW )=2066.210 E(ELEC)=-24781.584 | | E(HARM)=1806.010 E(CDIH)=12.918 E(NCS )=0.000 E(NOE )=50.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5827.981 E(kin)=8771.369 temperature=500.108 | | Etotal =-14599.351 grad(E)=35.232 E(BOND)=3245.189 E(ANGL)=2261.188 | | E(DIHE)=676.404 E(IMPR)=120.655 E(VDW )=1978.071 E(ELEC)=-24775.773 | | E(HARM)=1819.933 E(CDIH)=19.456 E(NCS )=0.000 E(NOE )=55.528 | | 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)=45.695 E(kin)=105.826 temperature=6.034 | | Etotal =109.223 grad(E)=0.549 E(BOND)=86.152 E(ANGL)=71.105 | | E(DIHE)=4.697 E(IMPR)=5.898 E(VDW )=57.573 E(ELEC)=65.581 | | E(HARM)=19.446 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6231.292 E(kin)=8552.115 temperature=487.607 | | Etotal =-14783.407 grad(E)=34.832 E(BOND)=3193.371 E(ANGL)=2227.076 | | E(DIHE)=669.695 E(IMPR)=121.883 E(VDW )=1922.693 E(ELEC)=-24765.883 | | E(HARM)=1774.182 E(CDIH)=16.734 E(NCS )=0.000 E(NOE )=56.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1165.402 E(kin)=403.224 temperature=22.990 | | Etotal =897.303 grad(E)=1.310 E(BOND)=186.258 E(ANGL)=140.350 | | E(DIHE)=9.254 E(IMPR)=9.287 E(VDW )=124.209 E(ELEC)=342.814 | | E(HARM)=425.496 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=5.907 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5832.499 E(kin)=9022.670 temperature=514.436 | | Etotal =-14855.169 grad(E)=33.879 E(BOND)=3138.662 E(ANGL)=2170.987 | | E(DIHE)=664.078 E(IMPR)=119.460 E(VDW )=1909.350 E(ELEC)=-24793.220 | | E(HARM)=1853.426 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=70.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5768.064 E(kin)=8784.032 temperature=500.830 | | Etotal =-14552.096 grad(E)=35.257 E(BOND)=3255.012 E(ANGL)=2274.197 | | E(DIHE)=667.751 E(IMPR)=124.610 E(VDW )=1961.551 E(ELEC)=-24781.800 | | E(HARM)=1873.175 E(CDIH)=16.163 E(NCS )=0.000 E(NOE )=57.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.485 E(kin)=91.809 temperature=5.235 | | Etotal =98.300 grad(E)=0.596 E(BOND)=124.455 E(ANGL)=52.852 | | E(DIHE)=4.794 E(IMPR)=4.718 E(VDW )=40.341 E(ELEC)=98.475 | | E(HARM)=33.665 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=9.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6115.485 E(kin)=8610.094 temperature=490.913 | | Etotal =-14725.579 grad(E)=34.938 E(BOND)=3208.782 E(ANGL)=2238.856 | | E(DIHE)=669.209 E(IMPR)=122.565 E(VDW )=1932.407 E(ELEC)=-24769.862 | | E(HARM)=1798.930 E(CDIH)=16.591 E(NCS )=0.000 E(NOE )=56.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1029.063 E(kin)=366.243 temperature=20.882 | | Etotal =785.056 grad(E)=1.187 E(BOND)=174.939 E(ANGL)=126.048 | | E(DIHE)=8.407 E(IMPR)=8.464 E(VDW )=110.729 E(ELEC)=301.020 | | E(HARM)=371.357 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=7.007 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.02857 -0.00569 -0.00343 ang. mom. [amu A/ps] : 23086.52764 8601.79025 98416.30754 kin. ener. [Kcal/mol] : 0.30257 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.02879 0.06165 -0.00993 ang. mom. [amu A/ps] :-210909.32049 -50227.91004 49486.84617 kin. ener. [Kcal/mol] : 1.66237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/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 14972 exclusions, 5050 interactions(1-4) and 9922 GB exclusions NBONDS: found 780032 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)=-6590.640 E(kin)=8789.799 temperature=501.159 | | Etotal =-15380.439 grad(E)=33.380 E(BOND)=3138.662 E(ANGL)=2170.987 | | E(DIHE)=1992.233 E(IMPR)=119.460 E(VDW )=1909.350 E(ELEC)=-24793.220 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=70.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5275.109 E(kin)=8611.998 temperature=491.021 | | Etotal =-13887.107 grad(E)=34.503 E(BOND)=3290.579 E(ANGL)=2441.563 | | E(DIHE)=1865.529 E(IMPR)=161.713 E(VDW )=1548.669 E(ELEC)=-23273.106 | | E(HARM)=0.000 E(CDIH)=22.134 E(NCS )=0.000 E(NOE )=55.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5931.911 E(kin)=8603.022 temperature=490.510 | | Etotal =-14534.933 grad(E)=34.066 E(BOND)=3158.773 E(ANGL)=2348.896 | | E(DIHE)=1921.237 E(IMPR)=146.152 E(VDW )=1888.306 E(ELEC)=-24081.584 | | E(HARM)=0.000 E(CDIH)=17.366 E(NCS )=0.000 E(NOE )=65.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=464.181 E(kin)=105.361 temperature=6.007 | | Etotal =469.789 grad(E)=0.478 E(BOND)=90.370 E(ANGL)=79.950 | | E(DIHE)=28.740 E(IMPR)=14.041 E(VDW )=152.771 E(ELEC)=477.242 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=9.071 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4506.111 E(kin)=8642.694 temperature=492.772 | | Etotal =-13148.805 grad(E)=35.466 E(BOND)=3248.789 E(ANGL)=2582.881 | | E(DIHE)=1864.490 E(IMPR)=191.890 E(VDW )=848.677 E(ELEC)=-21978.816 | | E(HARM)=0.000 E(CDIH)=19.376 E(NCS )=0.000 E(NOE )=73.909 | | 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)=-4900.735 E(kin)=8677.058 temperature=494.731 | | Etotal =-13577.793 grad(E)=34.988 E(BOND)=3258.177 E(ANGL)=2535.106 | | E(DIHE)=1855.308 E(IMPR)=171.341 E(VDW )=1141.950 E(ELEC)=-22622.212 | | E(HARM)=0.000 E(CDIH)=17.940 E(NCS )=0.000 E(NOE )=64.597 | | 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)=208.612 E(kin)=75.382 temperature=4.298 | | Etotal =232.009 grad(E)=0.305 E(BOND)=66.646 E(ANGL)=50.361 | | E(DIHE)=11.228 E(IMPR)=13.625 E(VDW )=231.172 E(ELEC)=410.456 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=9.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5416.323 E(kin)=8640.040 temperature=492.620 | | Etotal =-14056.363 grad(E)=34.527 E(BOND)=3208.475 E(ANGL)=2442.001 | | E(DIHE)=1888.272 E(IMPR)=158.746 E(VDW )=1515.128 E(ELEC)=-23351.898 | | E(HARM)=0.000 E(CDIH)=17.653 E(NCS )=0.000 E(NOE )=65.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=628.747 E(kin)=98.803 temperature=5.633 | | Etotal =605.222 grad(E)=0.611 E(BOND)=93.672 E(ANGL)=114.598 | | E(DIHE)=39.531 E(IMPR)=18.709 E(VDW )=421.487 E(ELEC)=854.728 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=9.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4028.276 E(kin)=8778.939 temperature=500.540 | | Etotal =-12807.215 grad(E)=35.906 E(BOND)=3284.558 E(ANGL)=2597.175 | | E(DIHE)=1912.914 E(IMPR)=178.523 E(VDW )=607.667 E(ELEC)=-21479.376 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=71.796 | | 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)=-4215.698 E(kin)=8714.002 temperature=496.837 | | Etotal =-12929.700 grad(E)=35.659 E(BOND)=3325.686 E(ANGL)=2631.777 | | E(DIHE)=1871.780 E(IMPR)=183.960 E(VDW )=665.215 E(ELEC)=-21694.305 | | E(HARM)=0.000 E(CDIH)=18.789 E(NCS )=0.000 E(NOE )=67.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.021 E(kin)=76.507 temperature=4.362 | | Etotal =136.608 grad(E)=0.260 E(BOND)=71.752 E(ANGL)=45.472 | | E(DIHE)=16.445 E(IMPR)=5.442 E(VDW )=68.623 E(ELEC)=146.391 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5016.115 E(kin)=8664.694 temperature=494.026 | | Etotal =-13680.809 grad(E)=34.904 E(BOND)=3247.545 E(ANGL)=2505.260 | | E(DIHE)=1882.775 E(IMPR)=167.151 E(VDW )=1231.824 E(ELEC)=-22799.367 | | E(HARM)=0.000 E(CDIH)=18.032 E(NCS )=0.000 E(NOE )=65.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=768.206 E(kin)=98.361 temperature=5.608 | | Etotal =729.725 grad(E)=0.746 E(BOND)=103.047 E(ANGL)=132.090 | | E(DIHE)=34.531 E(IMPR)=19.609 E(VDW )=529.648 E(ELEC)=1051.077 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=8.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3904.729 E(kin)=8748.920 temperature=498.828 | | Etotal =-12653.649 grad(E)=36.337 E(BOND)=3348.764 E(ANGL)=2640.853 | | E(DIHE)=1892.477 E(IMPR)=162.469 E(VDW )=549.123 E(ELEC)=-21349.598 | | E(HARM)=0.000 E(CDIH)=24.072 E(NCS )=0.000 E(NOE )=78.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3924.914 E(kin)=8756.565 temperature=499.264 | | Etotal =-12681.479 grad(E)=35.862 E(BOND)=3338.546 E(ANGL)=2675.581 | | E(DIHE)=1907.788 E(IMPR)=193.351 E(VDW )=546.658 E(ELEC)=-21431.332 | | E(HARM)=0.000 E(CDIH)=18.610 E(NCS )=0.000 E(NOE )=69.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.583 E(kin)=72.219 temperature=4.118 | | Etotal =80.459 grad(E)=0.349 E(BOND)=61.387 E(ANGL)=50.855 | | E(DIHE)=8.312 E(IMPR)=11.130 E(VDW )=31.415 E(ELEC)=65.661 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=9.199 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4743.315 E(kin)=8687.662 temperature=495.335 | | Etotal =-13430.976 grad(E)=35.144 E(BOND)=3270.296 E(ANGL)=2547.840 | | E(DIHE)=1889.028 E(IMPR)=173.701 E(VDW )=1060.532 E(ELEC)=-22457.358 | | E(HARM)=0.000 E(CDIH)=18.176 E(NCS )=0.000 E(NOE )=66.809 | | 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)=816.462 E(kin)=100.710 temperature=5.742 | | Etotal =766.969 grad(E)=0.787 E(BOND)=102.269 E(ANGL)=138.461 | | E(DIHE)=32.076 E(IMPR)=21.167 E(VDW )=546.502 E(ELEC)=1086.536 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=9.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3841.152 E(kin)=8901.689 temperature=507.538 | | Etotal =-12742.840 grad(E)=35.511 E(BOND)=3274.314 E(ANGL)=2615.903 | | E(DIHE)=1857.014 E(IMPR)=193.489 E(VDW )=549.012 E(ELEC)=-21325.194 | | E(HARM)=0.000 E(CDIH)=28.270 E(NCS )=0.000 E(NOE )=64.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3831.825 E(kin)=8762.975 temperature=499.629 | | Etotal =-12594.799 grad(E)=36.045 E(BOND)=3343.916 E(ANGL)=2689.685 | | E(DIHE)=1863.640 E(IMPR)=179.150 E(VDW )=585.864 E(ELEC)=-21345.245 | | E(HARM)=0.000 E(CDIH)=19.199 E(NCS )=0.000 E(NOE )=68.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.553 E(kin)=73.218 temperature=4.175 | | Etotal =74.339 grad(E)=0.311 E(BOND)=51.907 E(ANGL)=53.730 | | E(DIHE)=10.230 E(IMPR)=7.811 E(VDW )=30.765 E(ELEC)=44.287 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4561.017 E(kin)=8702.724 temperature=496.194 | | Etotal =-13263.741 grad(E)=35.324 E(BOND)=3285.020 E(ANGL)=2576.209 | | E(DIHE)=1883.950 E(IMPR)=174.791 E(VDW )=965.599 E(ELEC)=-22234.936 | | E(HARM)=0.000 E(CDIH)=18.381 E(NCS )=0.000 E(NOE )=67.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=816.423 E(kin)=100.468 temperature=5.728 | | Etotal =763.917 grad(E)=0.803 E(BOND)=98.859 E(ANGL)=138.325 | | E(DIHE)=30.776 E(IMPR)=19.375 E(VDW )=524.567 E(ELEC)=1068.985 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=9.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3826.378 E(kin)=8718.411 temperature=497.089 | | Etotal =-12544.790 grad(E)=35.668 E(BOND)=3376.840 E(ANGL)=2647.017 | | E(DIHE)=1885.382 E(IMPR)=203.292 E(VDW )=546.419 E(ELEC)=-21285.433 | | E(HARM)=0.000 E(CDIH)=12.175 E(NCS )=0.000 E(NOE )=69.518 | | 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)=-3825.432 E(kin)=8763.133 temperature=499.638 | | Etotal =-12588.565 grad(E)=35.983 E(BOND)=3338.894 E(ANGL)=2674.425 | | E(DIHE)=1868.809 E(IMPR)=186.860 E(VDW )=533.248 E(ELEC)=-21281.702 | | E(HARM)=0.000 E(CDIH)=20.213 E(NCS )=0.000 E(NOE )=70.689 | | 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)=16.322 E(kin)=69.901 temperature=3.985 | | Etotal =73.914 grad(E)=0.525 E(BOND)=62.665 E(ANGL)=57.404 | | E(DIHE)=14.268 E(IMPR)=6.505 E(VDW )=31.633 E(ELEC)=53.722 | | E(HARM)=0.000 E(CDIH)=5.242 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 300 steps ----------------------------- | E(kin)+E(total)=-4438.419 E(kin)=8712.792 temperature=496.768 | | Etotal =-13151.212 grad(E)=35.434 E(BOND)=3293.999 E(ANGL)=2592.578 | | E(DIHE)=1881.427 E(IMPR)=176.802 E(VDW )=893.540 E(ELEC)=-22076.063 | | E(HARM)=0.000 E(CDIH)=18.686 E(NCS )=0.000 E(NOE )=67.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=794.135 E(kin)=98.654 temperature=5.625 | | Etotal =741.979 grad(E)=0.802 E(BOND)=95.927 E(ANGL)=133.543 | | E(DIHE)=29.242 E(IMPR)=18.442 E(VDW )=505.408 E(ELEC)=1038.728 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=9.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3707.481 E(kin)=8745.318 temperature=498.623 | | Etotal =-12452.799 grad(E)=36.131 E(BOND)=3368.141 E(ANGL)=2674.916 | | E(DIHE)=1857.952 E(IMPR)=191.119 E(VDW )=636.177 E(ELEC)=-21268.485 | | E(HARM)=0.000 E(CDIH)=21.151 E(NCS )=0.000 E(NOE )=66.229 | | 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)=-3734.456 E(kin)=8757.467 temperature=499.315 | | Etotal =-12491.923 grad(E)=36.029 E(BOND)=3332.875 E(ANGL)=2660.881 | | E(DIHE)=1871.681 E(IMPR)=188.707 E(VDW )=614.613 E(ELEC)=-21255.186 | | E(HARM)=0.000 E(CDIH)=20.615 E(NCS )=0.000 E(NOE )=73.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.867 E(kin)=73.867 temperature=4.212 | | Etotal =75.316 grad(E)=0.454 E(BOND)=39.536 E(ANGL)=66.300 | | E(DIHE)=12.285 E(IMPR)=10.294 E(VDW )=26.264 E(ELEC)=48.148 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=8.102 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4337.853 E(kin)=8719.175 temperature=497.132 | | Etotal =-13057.028 grad(E)=35.519 E(BOND)=3299.552 E(ANGL)=2602.336 | | E(DIHE)=1880.035 E(IMPR)=178.503 E(VDW )=853.694 E(ELEC)=-21958.795 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=68.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=775.484 E(kin)=96.779 temperature=5.518 | | Etotal =725.203 grad(E)=0.790 E(BOND)=91.081 E(ANGL)=128.395 | | E(DIHE)=27.679 E(IMPR)=18.000 E(VDW )=478.091 E(ELEC)=1003.824 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=9.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3619.435 E(kin)=8694.375 temperature=495.718 | | Etotal =-12313.810 grad(E)=36.663 E(BOND)=3455.774 E(ANGL)=2751.208 | | E(DIHE)=1845.916 E(IMPR)=192.624 E(VDW )=572.121 E(ELEC)=-21225.445 | | E(HARM)=0.000 E(CDIH)=19.268 E(NCS )=0.000 E(NOE )=74.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3690.657 E(kin)=8759.443 temperature=499.428 | | Etotal =-12450.100 grad(E)=36.069 E(BOND)=3341.898 E(ANGL)=2692.036 | | E(DIHE)=1850.948 E(IMPR)=191.719 E(VDW )=615.115 E(ELEC)=-21230.392 | | E(HARM)=0.000 E(CDIH)=20.169 E(NCS )=0.000 E(NOE )=68.408 | | 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)=34.942 E(kin)=73.643 temperature=4.199 | | Etotal =86.443 grad(E)=0.508 E(BOND)=51.728 E(ANGL)=54.720 | | E(DIHE)=10.612 E(IMPR)=6.417 E(VDW )=38.757 E(ELEC)=51.775 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=5.186 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4256.953 E(kin)=8724.208 temperature=497.419 | | Etotal =-12981.162 grad(E)=35.588 E(BOND)=3304.846 E(ANGL)=2613.548 | | E(DIHE)=1876.399 E(IMPR)=180.155 E(VDW )=823.871 E(ELEC)=-21867.745 | | E(HARM)=0.000 E(CDIH)=19.113 E(NCS )=0.000 E(NOE )=68.652 | | 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 400 steps ----------------------- | E(kin)+E(total)=756.419 E(kin)=95.135 temperature=5.424 | | Etotal =708.098 grad(E)=0.782 E(BOND)=88.257 E(ANGL)=125.216 | | E(DIHE)=27.874 E(IMPR)=17.543 E(VDW )=454.327 E(ELEC)=969.572 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=8.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3603.976 E(kin)=8732.470 temperature=497.890 | | Etotal =-12336.446 grad(E)=36.120 E(BOND)=3334.476 E(ANGL)=2673.504 | | E(DIHE)=1878.604 E(IMPR)=198.116 E(VDW )=697.696 E(ELEC)=-21228.377 | | E(HARM)=0.000 E(CDIH)=26.446 E(NCS )=0.000 E(NOE )=83.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3700.405 E(kin)=8767.116 temperature=499.866 | | Etotal =-12467.521 grad(E)=36.028 E(BOND)=3351.533 E(ANGL)=2675.609 | | E(DIHE)=1851.644 E(IMPR)=194.848 E(VDW )=672.570 E(ELEC)=-21310.999 | | E(HARM)=0.000 E(CDIH)=23.801 E(NCS )=0.000 E(NOE )=73.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.049 E(kin)=69.317 temperature=3.952 | | Etotal =93.520 grad(E)=0.295 E(BOND)=44.003 E(ANGL)=58.658 | | E(DIHE)=10.349 E(IMPR)=6.318 E(VDW )=41.515 E(ELEC)=63.542 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=10.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4195.115 E(kin)=8728.976 temperature=497.691 | | Etotal =-12924.090 grad(E)=35.636 E(BOND)=3310.033 E(ANGL)=2620.444 | | E(DIHE)=1873.648 E(IMPR)=181.788 E(VDW )=807.060 E(ELEC)=-21805.884 | | E(HARM)=0.000 E(CDIH)=19.634 E(NCS )=0.000 E(NOE )=69.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=734.614 E(kin)=93.599 temperature=5.337 | | Etotal =687.546 grad(E)=0.757 E(BOND)=85.757 E(ANGL)=121.242 | | E(DIHE)=27.623 E(IMPR)=17.301 E(VDW )=431.197 E(ELEC)=930.957 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=9.242 | | 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 728660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3599.280 E(kin)=8762.659 temperature=499.611 | | Etotal =-12361.940 grad(E)=36.102 E(BOND)=3416.520 E(ANGL)=2596.203 | | E(DIHE)=1822.065 E(IMPR)=176.653 E(VDW )=601.970 E(ELEC)=-21068.836 | | E(HARM)=0.000 E(CDIH)=22.384 E(NCS )=0.000 E(NOE )=71.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3574.594 E(kin)=8769.657 temperature=500.010 | | Etotal =-12344.250 grad(E)=36.101 E(BOND)=3357.027 E(ANGL)=2667.193 | | E(DIHE)=1837.903 E(IMPR)=187.315 E(VDW )=642.018 E(ELEC)=-21124.542 | | E(HARM)=0.000 E(CDIH)=19.298 E(NCS )=0.000 E(NOE )=69.539 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.167 E(kin)=40.040 temperature=2.283 | | Etotal =46.700 grad(E)=0.130 E(BOND)=45.619 E(ANGL)=28.451 | | E(DIHE)=18.937 E(IMPR)=7.762 E(VDW )=60.217 E(ELEC)=65.212 | | E(HARM)=0.000 E(CDIH)=4.934 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 500 steps ----------------------------- | E(kin)+E(total)=-4133.063 E(kin)=8733.044 temperature=497.923 | | Etotal =-12866.106 grad(E)=35.683 E(BOND)=3314.732 E(ANGL)=2625.119 | | E(DIHE)=1870.074 E(IMPR)=182.340 E(VDW )=790.556 E(ELEC)=-21737.750 | | E(HARM)=0.000 E(CDIH)=19.600 E(NCS )=0.000 E(NOE )=69.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=721.413 E(kin)=90.520 temperature=5.161 | | Etotal =675.222 grad(E)=0.732 E(BOND)=83.820 E(ANGL)=116.221 | | E(DIHE)=28.941 E(IMPR)=16.678 E(VDW )=412.495 E(ELEC)=906.763 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=9.138 | | 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 729033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3606.539 E(kin)=8750.797 temperature=498.935 | | Etotal =-12357.336 grad(E)=36.412 E(BOND)=3389.346 E(ANGL)=2666.801 | | E(DIHE)=1832.588 E(IMPR)=197.960 E(VDW )=624.405 E(ELEC)=-21146.767 | | E(HARM)=0.000 E(CDIH)=14.924 E(NCS )=0.000 E(NOE )=63.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3584.965 E(kin)=8771.269 temperature=500.102 | | Etotal =-12356.234 grad(E)=36.132 E(BOND)=3348.532 E(ANGL)=2661.486 | | E(DIHE)=1841.920 E(IMPR)=194.494 E(VDW )=642.825 E(ELEC)=-21128.911 | | E(HARM)=0.000 E(CDIH)=19.686 E(NCS )=0.000 E(NOE )=63.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.656 E(kin)=44.408 temperature=2.532 | | Etotal =51.522 grad(E)=0.203 E(BOND)=57.700 E(ANGL)=52.533 | | E(DIHE)=13.096 E(IMPR)=9.128 E(VDW )=34.130 E(ELEC)=64.643 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=9.978 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4083.236 E(kin)=8736.519 temperature=498.121 | | Etotal =-12819.754 grad(E)=35.724 E(BOND)=3317.805 E(ANGL)=2628.425 | | E(DIHE)=1867.514 E(IMPR)=183.445 E(VDW )=777.126 E(ELEC)=-21682.401 | | E(HARM)=0.000 E(CDIH)=19.608 E(NCS )=0.000 E(NOE )=68.724 | | 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 550 steps ----------------------- | E(kin)+E(total)=705.717 E(kin)=88.029 temperature=5.019 | | Etotal =660.457 grad(E)=0.713 E(BOND)=82.366 E(ANGL)=112.426 | | E(DIHE)=29.027 E(IMPR)=16.513 E(VDW )=395.719 E(ELEC)=882.319 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=9.352 | | 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 729867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3611.715 E(kin)=8774.418 temperature=500.282 | | Etotal =-12386.132 grad(E)=36.065 E(BOND)=3404.201 E(ANGL)=2646.816 | | E(DIHE)=1830.930 E(IMPR)=203.996 E(VDW )=639.488 E(ELEC)=-21194.306 | | E(HARM)=0.000 E(CDIH)=16.114 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3600.620 E(kin)=8771.584 temperature=500.120 | | Etotal =-12372.204 grad(E)=36.081 E(BOND)=3346.899 E(ANGL)=2652.994 | | E(DIHE)=1836.931 E(IMPR)=194.844 E(VDW )=637.871 E(ELEC)=-21125.884 | | E(HARM)=0.000 E(CDIH)=19.467 E(NCS )=0.000 E(NOE )=64.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.161 E(kin)=55.980 temperature=3.192 | | Etotal =59.904 grad(E)=0.367 E(BOND)=53.443 E(ANGL)=37.827 | | E(DIHE)=11.074 E(IMPR)=8.650 E(VDW )=14.473 E(ELEC)=39.017 | | E(HARM)=0.000 E(CDIH)=5.950 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 600 steps ----------------------------- | E(kin)+E(total)=-4043.018 E(kin)=8739.441 temperature=498.288 | | Etotal =-12782.458 grad(E)=35.754 E(BOND)=3320.230 E(ANGL)=2630.472 | | E(DIHE)=1864.966 E(IMPR)=184.395 E(VDW )=765.521 E(ELEC)=-21636.025 | | E(HARM)=0.000 E(CDIH)=19.596 E(NCS )=0.000 E(NOE )=68.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=688.731 E(kin)=86.362 temperature=4.924 | | Etotal =644.557 grad(E)=0.698 E(BOND)=80.755 E(ANGL)=108.405 | | E(DIHE)=29.224 E(IMPR)=16.313 E(VDW )=380.844 E(ELEC)=858.719 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=9.280 | | 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 730453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3614.728 E(kin)=8705.513 temperature=496.353 | | Etotal =-12320.241 grad(E)=36.095 E(BOND)=3407.353 E(ANGL)=2664.020 | | E(DIHE)=1833.153 E(IMPR)=195.220 E(VDW )=593.819 E(ELEC)=-21101.360 | | E(HARM)=0.000 E(CDIH)=16.935 E(NCS )=0.000 E(NOE )=70.619 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3648.993 E(kin)=8766.404 temperature=499.825 | | Etotal =-12415.397 grad(E)=36.056 E(BOND)=3348.463 E(ANGL)=2632.678 | | E(DIHE)=1845.778 E(IMPR)=180.268 E(VDW )=643.996 E(ELEC)=-21146.011 | | E(HARM)=0.000 E(CDIH)=17.399 E(NCS )=0.000 E(NOE )=62.033 | | 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)=26.654 E(kin)=57.379 temperature=3.272 | | Etotal =60.388 grad(E)=0.187 E(BOND)=58.505 E(ANGL)=34.779 | | E(DIHE)=9.445 E(IMPR)=8.907 E(VDW )=60.406 E(ELEC)=66.985 | | E(HARM)=0.000 E(CDIH)=4.825 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4012.708 E(kin)=8741.515 temperature=498.406 | | Etotal =-12754.223 grad(E)=35.777 E(BOND)=3322.401 E(ANGL)=2630.642 | | E(DIHE)=1863.490 E(IMPR)=184.078 E(VDW )=756.173 E(ELEC)=-21598.331 | | E(HARM)=0.000 E(CDIH)=19.427 E(NCS )=0.000 E(NOE )=67.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=670.031 E(kin)=84.791 temperature=4.834 | | Etotal =627.171 grad(E)=0.677 E(BOND)=79.622 E(ANGL)=104.599 | | E(DIHE)=28.659 E(IMPR)=15.904 E(VDW )=367.716 E(ELEC)=835.506 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=9.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3599.267 E(kin)=8791.003 temperature=501.227 | | Etotal =-12390.269 grad(E)=36.100 E(BOND)=3361.616 E(ANGL)=2653.420 | | E(DIHE)=1808.221 E(IMPR)=183.116 E(VDW )=629.697 E(ELEC)=-21098.357 | | E(HARM)=0.000 E(CDIH)=19.442 E(NCS )=0.000 E(NOE )=52.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3586.292 E(kin)=8771.008 temperature=500.087 | | Etotal =-12357.299 grad(E)=36.096 E(BOND)=3339.578 E(ANGL)=2648.703 | | E(DIHE)=1835.834 E(IMPR)=182.454 E(VDW )=596.573 E(ELEC)=-21048.497 | | E(HARM)=0.000 E(CDIH)=21.465 E(NCS )=0.000 E(NOE )=66.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.495 E(kin)=44.423 temperature=2.533 | | Etotal =44.350 grad(E)=0.199 E(BOND)=42.729 E(ANGL)=32.950 | | E(DIHE)=10.107 E(IMPR)=6.290 E(VDW )=35.845 E(ELEC)=45.962 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=8.341 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3982.250 E(kin)=8743.621 temperature=498.526 | | Etotal =-12725.871 grad(E)=35.800 E(BOND)=3323.628 E(ANGL)=2631.932 | | E(DIHE)=1861.514 E(IMPR)=183.962 E(VDW )=744.773 E(ELEC)=-21559.057 | | E(HARM)=0.000 E(CDIH)=19.573 E(NCS )=0.000 E(NOE )=67.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=654.944 E(kin)=82.913 temperature=4.727 | | Etotal =613.056 grad(E)=0.660 E(BOND)=77.697 E(ANGL)=101.285 | | E(DIHE)=28.648 E(IMPR)=15.423 E(VDW )=356.844 E(ELEC)=817.563 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=9.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3665.384 E(kin)=8801.729 temperature=501.839 | | Etotal =-12467.113 grad(E)=35.867 E(BOND)=3296.982 E(ANGL)=2688.620 | | E(DIHE)=1828.723 E(IMPR)=198.313 E(VDW )=662.618 E(ELEC)=-21232.930 | | E(HARM)=0.000 E(CDIH)=27.145 E(NCS )=0.000 E(NOE )=63.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3652.508 E(kin)=8777.512 temperature=500.458 | | Etotal =-12430.021 grad(E)=36.016 E(BOND)=3329.172 E(ANGL)=2635.461 | | E(DIHE)=1822.462 E(IMPR)=186.298 E(VDW )=697.863 E(ELEC)=-21186.372 | | E(HARM)=0.000 E(CDIH)=19.492 E(NCS )=0.000 E(NOE )=65.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.112 E(kin)=42.756 temperature=2.438 | | Etotal =41.636 grad(E)=0.180 E(BOND)=59.036 E(ANGL)=40.271 | | E(DIHE)=10.012 E(IMPR)=6.032 E(VDW )=36.388 E(ELEC)=53.053 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=5.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3960.267 E(kin)=8745.881 temperature=498.655 | | Etotal =-12706.148 grad(E)=35.814 E(BOND)=3323.998 E(ANGL)=2632.167 | | E(DIHE)=1858.911 E(IMPR)=184.117 E(VDW )=741.646 E(ELEC)=-21534.212 | | E(HARM)=0.000 E(CDIH)=19.567 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 750 steps ----------------------- | E(kin)+E(total)=638.083 E(kin)=81.300 temperature=4.635 | | Etotal =596.945 grad(E)=0.641 E(BOND)=76.607 E(ANGL)=98.406 | | E(DIHE)=29.454 E(IMPR)=14.993 E(VDW )=345.071 E(ELEC)=795.411 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=8.998 | | 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 734821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3644.148 E(kin)=8729.426 temperature=497.717 | | Etotal =-12373.574 grad(E)=36.032 E(BOND)=3295.421 E(ANGL)=2691.759 | | E(DIHE)=1828.073 E(IMPR)=176.360 E(VDW )=746.567 E(ELEC)=-21193.112 | | E(HARM)=0.000 E(CDIH)=18.689 E(NCS )=0.000 E(NOE )=62.668 | | 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)=-3651.123 E(kin)=8764.880 temperature=499.738 | | Etotal =-12416.003 grad(E)=36.021 E(BOND)=3322.807 E(ANGL)=2691.684 | | E(DIHE)=1834.281 E(IMPR)=186.151 E(VDW )=703.860 E(ELEC)=-21245.155 | | E(HARM)=0.000 E(CDIH)=21.393 E(NCS )=0.000 E(NOE )=68.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.209 E(kin)=47.876 temperature=2.730 | | Etotal =50.357 grad(E)=0.149 E(BOND)=58.980 E(ANGL)=47.474 | | E(DIHE)=12.523 E(IMPR)=9.872 E(VDW )=29.506 E(ELEC)=45.517 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=3.185 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3940.945 E(kin)=8747.068 temperature=498.723 | | Etotal =-12688.014 grad(E)=35.827 E(BOND)=3323.924 E(ANGL)=2635.887 | | E(DIHE)=1857.371 E(IMPR)=184.245 E(VDW )=739.284 E(ELEC)=-21516.146 | | E(HARM)=0.000 E(CDIH)=19.681 E(NCS )=0.000 E(NOE )=67.740 | | 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 800 steps ----------------------- | E(kin)+E(total)=622.373 E(kin)=79.756 temperature=4.547 | | Etotal =582.377 grad(E)=0.624 E(BOND)=75.626 E(ANGL)=97.092 | | E(DIHE)=29.303 E(IMPR)=14.733 E(VDW )=334.320 E(ELEC)=773.409 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=8.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3675.564 E(kin)=8807.124 temperature=502.147 | | Etotal =-12482.688 grad(E)=35.843 E(BOND)=3196.491 E(ANGL)=2654.690 | | E(DIHE)=1840.082 E(IMPR)=190.148 E(VDW )=612.051 E(ELEC)=-21060.926 | | E(HARM)=0.000 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=69.397 | | 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)=-3629.777 E(kin)=8775.610 temperature=500.350 | | Etotal =-12405.386 grad(E)=36.025 E(BOND)=3330.531 E(ANGL)=2624.550 | | E(DIHE)=1838.103 E(IMPR)=185.091 E(VDW )=663.976 E(ELEC)=-21135.102 | | E(HARM)=0.000 E(CDIH)=22.195 E(NCS )=0.000 E(NOE )=65.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.143 E(kin)=36.113 temperature=2.059 | | Etotal =42.508 grad(E)=0.110 E(BOND)=48.451 E(ANGL)=31.118 | | E(DIHE)=10.963 E(IMPR)=8.809 E(VDW )=52.174 E(ELEC)=54.030 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=11.811 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3922.641 E(kin)=8748.747 temperature=498.818 | | Etotal =-12671.389 grad(E)=35.839 E(BOND)=3324.312 E(ANGL)=2635.220 | | E(DIHE)=1856.238 E(IMPR)=184.294 E(VDW )=734.854 E(ELEC)=-21493.731 | | E(HARM)=0.000 E(CDIH)=19.829 E(NCS )=0.000 E(NOE )=67.594 | | 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 850 steps ----------------------- | E(kin)+E(total)=608.233 E(kin)=78.158 temperature=4.456 | | Etotal =568.982 grad(E)=0.608 E(BOND)=74.320 E(ANGL)=94.533 | | E(DIHE)=28.910 E(IMPR)=14.454 E(VDW )=325.068 E(ELEC)=755.769 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=8.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3671.194 E(kin)=8803.874 temperature=501.961 | | Etotal =-12475.069 grad(E)=36.113 E(BOND)=3286.937 E(ANGL)=2525.630 | | E(DIHE)=1808.412 E(IMPR)=177.077 E(VDW )=634.631 E(ELEC)=-20992.791 | | E(HARM)=0.000 E(CDIH)=17.374 E(NCS )=0.000 E(NOE )=67.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3633.918 E(kin)=8770.026 temperature=500.031 | | Etotal =-12403.943 grad(E)=35.985 E(BOND)=3324.714 E(ANGL)=2604.825 | | E(DIHE)=1820.311 E(IMPR)=191.207 E(VDW )=662.198 E(ELEC)=-21096.894 | | E(HARM)=0.000 E(CDIH)=19.491 E(NCS )=0.000 E(NOE )=70.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.037 E(kin)=48.776 temperature=2.781 | | Etotal =54.608 grad(E)=0.217 E(BOND)=51.433 E(ANGL)=46.204 | | E(DIHE)=10.508 E(IMPR)=6.072 E(VDW )=39.884 E(ELEC)=49.756 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=11.546 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3906.601 E(kin)=8749.929 temperature=498.886 | | Etotal =-12656.531 grad(E)=35.847 E(BOND)=3324.335 E(ANGL)=2633.532 | | E(DIHE)=1854.242 E(IMPR)=184.678 E(VDW )=730.818 E(ELEC)=-21471.685 | | E(HARM)=0.000 E(CDIH)=19.810 E(NCS )=0.000 E(NOE )=67.740 | | 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 900 steps ----------------------- | E(kin)+E(total)=594.827 E(kin)=76.975 temperature=4.389 | | Etotal =556.483 grad(E)=0.594 E(BOND)=73.236 E(ANGL)=92.774 | | E(DIHE)=29.380 E(IMPR)=14.208 E(VDW )=316.487 E(ELEC)=740.172 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=9.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3604.529 E(kin)=8723.206 temperature=497.362 | | Etotal =-12327.735 grad(E)=35.908 E(BOND)=3303.460 E(ANGL)=2613.462 | | E(DIHE)=1825.359 E(IMPR)=176.731 E(VDW )=607.023 E(ELEC)=-20943.810 | | E(HARM)=0.000 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=79.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3649.319 E(kin)=8758.817 temperature=499.392 | | Etotal =-12408.136 grad(E)=35.958 E(BOND)=3314.624 E(ANGL)=2601.211 | | E(DIHE)=1823.396 E(IMPR)=179.573 E(VDW )=634.538 E(ELEC)=-21052.867 | | E(HARM)=0.000 E(CDIH)=21.045 E(NCS )=0.000 E(NOE )=70.345 | | 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)=30.565 E(kin)=59.899 temperature=3.415 | | Etotal =65.898 grad(E)=0.312 E(BOND)=62.962 E(ANGL)=36.786 | | E(DIHE)=8.055 E(IMPR)=8.877 E(VDW )=26.169 E(ELEC)=51.126 | | E(HARM)=0.000 E(CDIH)=7.527 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3893.060 E(kin)=8750.397 temperature=498.912 | | Etotal =-12643.457 grad(E)=35.853 E(BOND)=3323.823 E(ANGL)=2631.831 | | E(DIHE)=1852.618 E(IMPR)=184.410 E(VDW )=725.750 E(ELEC)=-21449.642 | | E(HARM)=0.000 E(CDIH)=19.875 E(NCS )=0.000 E(NOE )=67.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=581.848 E(kin)=76.198 temperature=4.344 | | Etotal =544.684 grad(E)=0.583 E(BOND)=72.764 E(ANGL)=90.980 | | E(DIHE)=29.473 E(IMPR)=14.024 E(VDW )=308.853 E(ELEC)=726.570 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=9.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3579.334 E(kin)=8793.646 temperature=501.378 | | Etotal =-12372.981 grad(E)=35.806 E(BOND)=3293.171 E(ANGL)=2647.451 | | E(DIHE)=1817.066 E(IMPR)=187.889 E(VDW )=599.885 E(ELEC)=-20991.004 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=58.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3538.597 E(kin)=8767.476 temperature=499.886 | | Etotal =-12306.073 grad(E)=36.049 E(BOND)=3336.114 E(ANGL)=2649.370 | | E(DIHE)=1831.294 E(IMPR)=185.931 E(VDW )=627.418 E(ELEC)=-21027.520 | | E(HARM)=0.000 E(CDIH)=17.860 E(NCS )=0.000 E(NOE )=73.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.164 E(kin)=53.218 temperature=3.034 | | Etotal =58.165 grad(E)=0.245 E(BOND)=51.081 E(ANGL)=31.733 | | E(DIHE)=11.667 E(IMPR)=2.876 E(VDW )=27.276 E(ELEC)=53.581 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=10.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3875.337 E(kin)=8751.251 temperature=498.961 | | Etotal =-12626.588 grad(E)=35.862 E(BOND)=3324.438 E(ANGL)=2632.708 | | E(DIHE)=1851.552 E(IMPR)=184.486 E(VDW )=720.834 E(ELEC)=-21428.536 | | E(HARM)=0.000 E(CDIH)=19.775 E(NCS )=0.000 E(NOE )=68.156 | | 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 1000 steps ----------------------- | E(kin)+E(total)=572.404 E(kin)=75.308 temperature=4.294 | | Etotal =536.118 grad(E)=0.573 E(BOND)=71.885 E(ANGL)=89.042 | | E(DIHE)=29.217 E(IMPR)=13.688 E(VDW )=301.857 E(ELEC)=714.224 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=9.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3614.674 E(kin)=8756.595 temperature=499.266 | | Etotal =-12371.270 grad(E)=36.021 E(BOND)=3301.460 E(ANGL)=2628.244 | | E(DIHE)=1821.878 E(IMPR)=170.418 E(VDW )=649.818 E(ELEC)=-21034.209 | | E(HARM)=0.000 E(CDIH)=16.398 E(NCS )=0.000 E(NOE )=74.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3619.351 E(kin)=8773.148 temperature=500.209 | | Etotal =-12392.499 grad(E)=35.948 E(BOND)=3325.541 E(ANGL)=2613.651 | | E(DIHE)=1818.152 E(IMPR)=181.159 E(VDW )=580.213 E(ELEC)=-20994.256 | | E(HARM)=0.000 E(CDIH)=16.199 E(NCS )=0.000 E(NOE )=66.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.964 E(kin)=45.775 temperature=2.610 | | Etotal =44.263 grad(E)=0.182 E(BOND)=47.502 E(ANGL)=34.501 | | E(DIHE)=9.544 E(IMPR)=6.966 E(VDW )=48.242 E(ELEC)=68.217 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=6.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3863.147 E(kin)=8752.294 temperature=499.020 | | Etotal =-12615.441 grad(E)=35.867 E(BOND)=3324.490 E(ANGL)=2631.800 | | E(DIHE)=1849.962 E(IMPR)=184.327 E(VDW )=714.138 E(ELEC)=-21407.856 | | E(HARM)=0.000 E(CDIH)=19.604 E(NCS )=0.000 E(NOE )=68.093 | | 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 1050 steps ----------------------- | E(kin)+E(total)=561.279 E(kin)=74.315 temperature=4.237 | | Etotal =525.656 grad(E)=0.560 E(BOND)=70.915 E(ANGL)=87.316 | | E(DIHE)=29.460 E(IMPR)=13.463 E(VDW )=296.287 E(ELEC)=703.277 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=9.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3623.305 E(kin)=8785.320 temperature=500.903 | | Etotal =-12408.625 grad(E)=36.089 E(BOND)=3290.321 E(ANGL)=2577.135 | | E(DIHE)=1827.566 E(IMPR)=177.584 E(VDW )=663.857 E(ELEC)=-21012.784 | | E(HARM)=0.000 E(CDIH)=20.860 E(NCS )=0.000 E(NOE )=46.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3632.830 E(kin)=8772.634 temperature=500.180 | | Etotal =-12405.465 grad(E)=35.957 E(BOND)=3324.571 E(ANGL)=2589.169 | | E(DIHE)=1831.520 E(IMPR)=172.020 E(VDW )=649.176 E(ELEC)=-21060.689 | | E(HARM)=0.000 E(CDIH)=18.498 E(NCS )=0.000 E(NOE )=70.271 | | 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)=20.833 E(kin)=42.406 temperature=2.418 | | Etotal =42.398 grad(E)=0.129 E(BOND)=39.815 E(ANGL)=33.762 | | E(DIHE)=7.544 E(IMPR)=5.368 E(VDW )=12.984 E(ELEC)=32.687 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=8.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3852.678 E(kin)=8753.218 temperature=499.073 | | Etotal =-12605.896 grad(E)=35.871 E(BOND)=3324.494 E(ANGL)=2629.862 | | E(DIHE)=1849.124 E(IMPR)=183.768 E(VDW )=711.185 E(ELEC)=-21392.075 | | E(HARM)=0.000 E(CDIH)=19.554 E(NCS )=0.000 E(NOE )=68.192 | | 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 1100 steps ----------------------- | E(kin)+E(total)=550.487 E(kin)=73.290 temperature=4.179 | | Etotal =515.508 grad(E)=0.549 E(BOND)=69.803 E(ANGL)=86.071 | | E(DIHE)=29.082 E(IMPR)=13.450 E(VDW )=289.804 E(ELEC)=690.938 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=9.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3670.065 E(kin)=8776.564 temperature=500.404 | | Etotal =-12446.629 grad(E)=35.806 E(BOND)=3259.723 E(ANGL)=2534.332 | | E(DIHE)=1828.071 E(IMPR)=186.735 E(VDW )=578.127 E(ELEC)=-20918.558 | | E(HARM)=0.000 E(CDIH)=24.100 E(NCS )=0.000 E(NOE )=60.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3665.139 E(kin)=8774.539 temperature=500.289 | | Etotal =-12439.678 grad(E)=35.931 E(BOND)=3307.386 E(ANGL)=2577.146 | | E(DIHE)=1823.730 E(IMPR)=185.316 E(VDW )=631.773 E(ELEC)=-21044.680 | | E(HARM)=0.000 E(CDIH)=19.520 E(NCS )=0.000 E(NOE )=60.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.292 E(kin)=53.749 temperature=3.065 | | Etotal =62.523 grad(E)=0.162 E(BOND)=52.658 E(ANGL)=39.089 | | E(DIHE)=6.008 E(IMPR)=4.317 E(VDW )=30.583 E(ELEC)=52.767 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3844.524 E(kin)=8754.145 temperature=499.126 | | Etotal =-12598.670 grad(E)=35.873 E(BOND)=3323.750 E(ANGL)=2627.570 | | E(DIHE)=1848.019 E(IMPR)=183.835 E(VDW )=707.732 E(ELEC)=-21376.971 | | E(HARM)=0.000 E(CDIH)=19.553 E(NCS )=0.000 E(NOE )=67.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=539.816 E(kin)=72.680 temperature=4.144 | | Etotal =505.483 grad(E)=0.538 E(BOND)=69.234 E(ANGL)=85.253 | | E(DIHE)=28.938 E(IMPR)=13.189 E(VDW )=283.968 E(ELEC)=679.543 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3611.939 E(kin)=8693.525 temperature=495.670 | | Etotal =-12305.464 grad(E)=36.248 E(BOND)=3338.664 E(ANGL)=2600.495 | | E(DIHE)=1825.481 E(IMPR)=172.313 E(VDW )=731.644 E(ELEC)=-21065.548 | | E(HARM)=0.000 E(CDIH)=25.386 E(NCS )=0.000 E(NOE )=66.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3606.978 E(kin)=8761.129 temperature=499.524 | | Etotal =-12368.107 grad(E)=35.987 E(BOND)=3312.042 E(ANGL)=2589.977 | | E(DIHE)=1832.238 E(IMPR)=180.898 E(VDW )=666.360 E(ELEC)=-21035.759 | | E(HARM)=0.000 E(CDIH)=18.803 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)=33.874 E(kin)=56.558 temperature=3.225 | | Etotal =58.337 grad(E)=0.272 E(BOND)=46.189 E(ANGL)=36.372 | | E(DIHE)=7.248 E(IMPR)=5.059 E(VDW )=77.749 E(ELEC)=99.141 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3834.627 E(kin)=8754.436 temperature=499.143 | | Etotal =-12589.063 grad(E)=35.878 E(BOND)=3323.262 E(ANGL)=2626.004 | | E(DIHE)=1847.362 E(IMPR)=183.713 E(VDW )=706.008 E(ELEC)=-21362.754 | | E(HARM)=0.000 E(CDIH)=19.521 E(NCS )=0.000 E(NOE )=67.821 | | 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 1200 steps ----------------------- | E(kin)+E(total)=530.623 E(kin)=72.094 temperature=4.110 | | Etotal =497.123 grad(E)=0.530 E(BOND)=68.468 E(ANGL)=84.124 | | E(DIHE)=28.542 E(IMPR)=12.966 E(VDW )=278.565 E(ELEC)=669.027 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=9.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3526.856 E(kin)=8767.886 temperature=499.909 | | Etotal =-12294.742 grad(E)=36.299 E(BOND)=3436.598 E(ANGL)=2611.374 | | E(DIHE)=1835.322 E(IMPR)=186.828 E(VDW )=565.614 E(ELEC)=-21018.231 | | E(HARM)=0.000 E(CDIH)=18.744 E(NCS )=0.000 E(NOE )=69.009 | | 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)=-3572.641 E(kin)=8761.500 temperature=499.545 | | Etotal =-12334.141 grad(E)=35.960 E(BOND)=3331.101 E(ANGL)=2607.433 | | E(DIHE)=1827.709 E(IMPR)=179.022 E(VDW )=588.825 E(ELEC)=-20953.939 | | E(HARM)=0.000 E(CDIH)=17.196 E(NCS )=0.000 E(NOE )=68.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.453 E(kin)=43.920 temperature=2.504 | | Etotal =55.274 grad(E)=0.216 E(BOND)=42.537 E(ANGL)=44.189 | | E(DIHE)=7.484 E(IMPR)=5.487 E(VDW )=64.320 E(ELEC)=72.462 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3824.147 E(kin)=8754.719 temperature=499.159 | | Etotal =-12578.866 grad(E)=35.881 E(BOND)=3323.576 E(ANGL)=2625.261 | | E(DIHE)=1846.576 E(IMPR)=183.525 E(VDW )=701.321 E(ELEC)=-21346.401 | | E(HARM)=0.000 E(CDIH)=19.428 E(NCS )=0.000 E(NOE )=67.848 | | 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 1250 steps ----------------------- | E(kin)+E(total)=522.481 E(kin)=71.195 temperature=4.059 | | Etotal =489.759 grad(E)=0.521 E(BOND)=67.640 E(ANGL)=82.976 | | E(DIHE)=28.269 E(IMPR)=12.784 E(VDW )=274.203 E(ELEC)=660.546 | | E(HARM)=0.000 E(CDIH)=5.385 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 738499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3557.668 E(kin)=8710.324 temperature=496.628 | | Etotal =-12267.992 grad(E)=36.145 E(BOND)=3358.736 E(ANGL)=2601.588 | | E(DIHE)=1849.771 E(IMPR)=196.780 E(VDW )=612.731 E(ELEC)=-20975.595 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=74.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3623.894 E(kin)=8770.694 temperature=500.070 | | Etotal =-12394.588 grad(E)=35.930 E(BOND)=3318.281 E(ANGL)=2607.934 | | E(DIHE)=1837.589 E(IMPR)=184.298 E(VDW )=584.939 E(ELEC)=-21009.261 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=62.125 | | 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)=56.424 E(kin)=51.802 temperature=2.954 | | Etotal =70.007 grad(E)=0.137 E(BOND)=40.260 E(ANGL)=31.459 | | E(DIHE)=11.887 E(IMPR)=6.525 E(VDW )=55.094 E(ELEC)=44.290 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=4.385 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3816.445 E(kin)=8755.333 temperature=499.194 | | Etotal =-12571.778 grad(E)=35.883 E(BOND)=3323.372 E(ANGL)=2624.595 | | E(DIHE)=1846.230 E(IMPR)=183.555 E(VDW )=696.845 E(ELEC)=-21333.434 | | E(HARM)=0.000 E(CDIH)=19.431 E(NCS )=0.000 E(NOE )=67.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=513.900 E(kin)=70.614 temperature=4.026 | | Etotal =481.750 grad(E)=0.512 E(BOND)=66.802 E(ANGL)=81.667 | | E(DIHE)=27.871 E(IMPR)=12.602 E(VDW )=270.024 E(ELEC)=651.013 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=8.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3546.258 E(kin)=8794.334 temperature=501.417 | | Etotal =-12340.592 grad(E)=36.107 E(BOND)=3382.998 E(ANGL)=2494.560 | | E(DIHE)=1837.206 E(IMPR)=168.643 E(VDW )=532.176 E(ELEC)=-20839.681 | | E(HARM)=0.000 E(CDIH)=25.141 E(NCS )=0.000 E(NOE )=58.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3512.368 E(kin)=8771.564 temperature=500.119 | | Etotal =-12283.932 grad(E)=36.087 E(BOND)=3316.119 E(ANGL)=2604.787 | | E(DIHE)=1832.329 E(IMPR)=184.866 E(VDW )=547.070 E(ELEC)=-20853.765 | | E(HARM)=0.000 E(CDIH)=19.409 E(NCS )=0.000 E(NOE )=65.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.283 E(kin)=50.168 temperature=2.860 | | Etotal =51.618 grad(E)=0.153 E(BOND)=43.253 E(ANGL)=38.597 | | E(DIHE)=11.961 E(IMPR)=6.643 E(VDW )=54.513 E(ELEC)=51.297 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3805.183 E(kin)=8755.934 temperature=499.228 | | Etotal =-12561.117 grad(E)=35.891 E(BOND)=3323.104 E(ANGL)=2623.861 | | E(DIHE)=1845.715 E(IMPR)=183.603 E(VDW )=691.297 E(ELEC)=-21315.669 | | E(HARM)=0.000 E(CDIH)=19.431 E(NCS )=0.000 E(NOE )=67.540 | | 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 1350 steps ----------------------- | E(kin)+E(total)=507.572 E(kin)=70.031 temperature=3.993 | | Etotal =475.963 grad(E)=0.505 E(BOND)=66.094 E(ANGL)=80.570 | | E(DIHE)=27.572 E(IMPR)=12.435 E(VDW )=266.688 E(ELEC)=645.310 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=8.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3572.502 E(kin)=8893.185 temperature=507.053 | | Etotal =-12465.687 grad(E)=35.787 E(BOND)=3267.156 E(ANGL)=2538.213 | | E(DIHE)=1834.497 E(IMPR)=200.079 E(VDW )=545.715 E(ELEC)=-20939.677 | | E(HARM)=0.000 E(CDIH)=20.969 E(NCS )=0.000 E(NOE )=67.362 | | 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)=-3583.466 E(kin)=8774.306 temperature=500.276 | | Etotal =-12357.772 grad(E)=35.965 E(BOND)=3298.142 E(ANGL)=2561.053 | | E(DIHE)=1831.295 E(IMPR)=183.281 E(VDW )=559.549 E(ELEC)=-20868.080 | | E(HARM)=0.000 E(CDIH)=17.950 E(NCS )=0.000 E(NOE )=59.039 | | 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)=37.038 E(kin)=61.911 temperature=3.530 | | Etotal =65.547 grad(E)=0.181 E(BOND)=54.115 E(ANGL)=56.279 | | E(DIHE)=15.053 E(IMPR)=9.078 E(VDW )=22.790 E(ELEC)=28.506 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=4.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3797.264 E(kin)=8756.591 temperature=499.265 | | Etotal =-12553.855 grad(E)=35.893 E(BOND)=3322.212 E(ANGL)=2621.618 | | E(DIHE)=1845.200 E(IMPR)=183.592 E(VDW )=686.592 E(ELEC)=-21299.684 | | E(HARM)=0.000 E(CDIH)=19.378 E(NCS )=0.000 E(NOE )=67.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=500.170 E(kin)=69.840 temperature=3.982 | | Etotal =469.071 grad(E)=0.497 E(BOND)=65.867 E(ANGL)=80.677 | | E(DIHE)=27.356 E(IMPR)=12.331 E(VDW )=263.057 E(ELEC)=639.125 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=8.766 | | 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 738695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3625.444 E(kin)=8720.214 temperature=497.191 | | Etotal =-12345.658 grad(E)=35.894 E(BOND)=3317.457 E(ANGL)=2582.697 | | E(DIHE)=1826.622 E(IMPR)=201.615 E(VDW )=646.380 E(ELEC)=-21009.383 | | E(HARM)=0.000 E(CDIH)=23.744 E(NCS )=0.000 E(NOE )=65.210 | | 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)=-3681.156 E(kin)=8771.584 temperature=500.120 | | Etotal =-12452.741 grad(E)=35.821 E(BOND)=3288.185 E(ANGL)=2599.782 | | E(DIHE)=1825.479 E(IMPR)=187.351 E(VDW )=613.768 E(ELEC)=-21054.279 | | E(HARM)=0.000 E(CDIH)=17.707 E(NCS )=0.000 E(NOE )=69.266 | | 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)=35.168 E(kin)=47.282 temperature=2.696 | | Etotal =51.372 grad(E)=0.151 E(BOND)=45.863 E(ANGL)=39.355 | | E(DIHE)=11.265 E(IMPR)=9.507 E(VDW )=55.229 E(ELEC)=61.950 | | E(HARM)=0.000 E(CDIH)=5.882 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3793.261 E(kin)=8757.108 temperature=499.295 | | Etotal =-12550.368 grad(E)=35.891 E(BOND)=3321.039 E(ANGL)=2620.865 | | E(DIHE)=1844.520 E(IMPR)=183.722 E(VDW )=684.081 E(ELEC)=-21291.221 | | E(HARM)=0.000 E(CDIH)=19.320 E(NCS )=0.000 E(NOE )=67.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=491.971 E(kin)=69.239 temperature=3.948 | | Etotal =461.380 grad(E)=0.489 E(BOND)=65.574 E(ANGL)=79.709 | | E(DIHE)=27.200 E(IMPR)=12.263 E(VDW )=259.026 E(ELEC)=629.708 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=8.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3540.745 E(kin)=8776.753 temperature=500.415 | | Etotal =-12317.499 grad(E)=35.621 E(BOND)=3309.037 E(ANGL)=2558.934 | | E(DIHE)=1835.589 E(IMPR)=190.467 E(VDW )=533.623 E(ELEC)=-20825.465 | | E(HARM)=0.000 E(CDIH)=9.508 E(NCS )=0.000 E(NOE )=70.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3589.662 E(kin)=8759.744 temperature=499.445 | | Etotal =-12349.407 grad(E)=35.859 E(BOND)=3286.179 E(ANGL)=2594.680 | | E(DIHE)=1823.265 E(IMPR)=192.651 E(VDW )=627.691 E(ELEC)=-20961.782 | | E(HARM)=0.000 E(CDIH)=16.850 E(NCS )=0.000 E(NOE )=71.060 | | 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)=51.641 E(kin)=54.536 temperature=3.109 | | Etotal =72.384 grad(E)=0.151 E(BOND)=49.457 E(ANGL)=39.676 | | E(DIHE)=9.192 E(IMPR)=5.337 E(VDW )=39.601 E(ELEC)=82.573 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=9.385 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3786.474 E(kin)=8757.195 temperature=499.300 | | Etotal =-12543.670 grad(E)=35.890 E(BOND)=3319.877 E(ANGL)=2619.992 | | E(DIHE)=1843.812 E(IMPR)=184.019 E(VDW )=682.201 E(ELEC)=-21280.240 | | E(HARM)=0.000 E(CDIH)=19.238 E(NCS )=0.000 E(NOE )=67.432 | | 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 1500 steps ----------------------- | E(kin)+E(total)=485.172 E(kin)=68.801 temperature=3.923 | | Etotal =455.249 grad(E)=0.482 E(BOND)=65.401 E(ANGL)=78.844 | | E(DIHE)=27.066 E(IMPR)=12.202 E(VDW )=254.976 E(ELEC)=622.125 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=8.711 | | 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 739242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3668.316 E(kin)=8806.470 temperature=502.109 | | Etotal =-12474.786 grad(E)=35.698 E(BOND)=3283.478 E(ANGL)=2528.291 | | E(DIHE)=1836.111 E(IMPR)=167.725 E(VDW )=522.830 E(ELEC)=-20909.208 | | E(HARM)=0.000 E(CDIH)=23.895 E(NCS )=0.000 E(NOE )=72.093 | | 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)=-3561.943 E(kin)=8786.309 temperature=500.960 | | Etotal =-12348.252 grad(E)=35.900 E(BOND)=3292.068 E(ANGL)=2573.463 | | E(DIHE)=1826.620 E(IMPR)=188.212 E(VDW )=579.541 E(ELEC)=-20905.023 | | E(HARM)=0.000 E(CDIH)=19.744 E(NCS )=0.000 E(NOE )=77.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.547 E(kin)=50.590 temperature=2.884 | | Etotal =72.754 grad(E)=0.143 E(BOND)=47.934 E(ANGL)=39.777 | | E(DIHE)=8.907 E(IMPR)=9.139 E(VDW )=44.525 E(ELEC)=40.250 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=8.474 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3779.231 E(kin)=8758.135 temperature=499.353 | | Etotal =-12537.366 grad(E)=35.890 E(BOND)=3318.980 E(ANGL)=2618.491 | | E(DIHE)=1843.257 E(IMPR)=184.154 E(VDW )=678.890 E(ELEC)=-21268.136 | | E(HARM)=0.000 E(CDIH)=19.254 E(NCS )=0.000 E(NOE )=67.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=478.995 E(kin)=68.483 temperature=3.905 | | Etotal =449.366 grad(E)=0.475 E(BOND)=65.097 E(ANGL)=78.323 | | E(DIHE)=26.846 E(IMPR)=12.138 E(VDW )=251.612 E(ELEC)=615.631 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=8.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3571.312 E(kin)=8674.825 temperature=494.604 | | Etotal =-12246.138 grad(E)=36.038 E(BOND)=3320.359 E(ANGL)=2666.782 | | E(DIHE)=1800.160 E(IMPR)=169.613 E(VDW )=575.005 E(ELEC)=-20862.496 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=70.670 | | 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)=-3585.499 E(kin)=8755.223 temperature=499.187 | | Etotal =-12340.722 grad(E)=35.802 E(BOND)=3275.174 E(ANGL)=2616.856 | | E(DIHE)=1808.289 E(IMPR)=175.345 E(VDW )=474.563 E(ELEC)=-20779.470 | | E(HARM)=0.000 E(CDIH)=20.247 E(NCS )=0.000 E(NOE )=68.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.783 E(kin)=67.981 temperature=3.876 | | Etotal =70.543 grad(E)=0.336 E(BOND)=57.492 E(ANGL)=45.105 | | E(DIHE)=12.457 E(IMPR)=5.465 E(VDW )=40.318 E(ELEC)=58.431 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=9.928 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3773.177 E(kin)=8758.044 temperature=499.348 | | Etotal =-12531.221 grad(E)=35.887 E(BOND)=3317.611 E(ANGL)=2618.440 | | E(DIHE)=1842.164 E(IMPR)=183.879 E(VDW )=672.504 E(ELEC)=-21252.865 | | E(HARM)=0.000 E(CDIH)=19.285 E(NCS )=0.000 E(NOE )=67.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=472.710 E(kin)=68.469 temperature=3.904 | | Etotal =443.785 grad(E)=0.471 E(BOND)=65.319 E(ANGL)=77.501 | | E(DIHE)=27.204 E(IMPR)=12.084 E(VDW )=250.289 E(ELEC)=611.959 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=8.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3600.281 E(kin)=8772.684 temperature=500.183 | | Etotal =-12372.966 grad(E)=35.934 E(BOND)=3255.235 E(ANGL)=2540.796 | | E(DIHE)=1825.911 E(IMPR)=184.316 E(VDW )=538.828 E(ELEC)=-20803.146 | | E(HARM)=0.000 E(CDIH)=13.698 E(NCS )=0.000 E(NOE )=71.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3568.036 E(kin)=8776.496 temperature=500.400 | | Etotal =-12344.532 grad(E)=35.805 E(BOND)=3277.514 E(ANGL)=2562.271 | | E(DIHE)=1820.745 E(IMPR)=181.778 E(VDW )=586.597 E(ELEC)=-20859.456 | | E(HARM)=0.000 E(CDIH)=19.946 E(NCS )=0.000 E(NOE )=66.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.904 E(kin)=58.554 temperature=3.339 | | Etotal =62.250 grad(E)=0.364 E(BOND)=48.284 E(ANGL)=60.885 | | E(DIHE)=11.715 E(IMPR)=3.966 E(VDW )=19.003 E(ELEC)=47.238 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=9.085 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3766.961 E(kin)=8758.603 temperature=499.380 | | Etotal =-12525.563 grad(E)=35.885 E(BOND)=3316.396 E(ANGL)=2616.738 | | E(DIHE)=1841.515 E(IMPR)=183.815 E(VDW )=669.901 E(ELEC)=-21240.944 | | E(HARM)=0.000 E(CDIH)=19.305 E(NCS )=0.000 E(NOE )=67.710 | | 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 1650 steps ----------------------- | E(kin)+E(total)=466.829 E(kin)=68.263 temperature=3.892 | | Etotal =438.314 grad(E)=0.469 E(BOND)=65.232 E(ANGL)=77.649 | | E(DIHE)=27.116 E(IMPR)=11.925 E(VDW )=246.930 E(ELEC)=606.433 | | E(HARM)=0.000 E(CDIH)=5.417 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 740610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3417.231 E(kin)=8644.118 temperature=492.853 | | Etotal =-12061.348 grad(E)=36.585 E(BOND)=3403.263 E(ANGL)=2627.174 | | E(DIHE)=1827.456 E(IMPR)=188.775 E(VDW )=544.203 E(ELEC)=-20761.110 | | E(HARM)=0.000 E(CDIH)=30.858 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)=-3484.618 E(kin)=8745.067 temperature=498.608 | | Etotal =-12229.685 grad(E)=35.859 E(BOND)=3276.762 E(ANGL)=2572.528 | | E(DIHE)=1835.090 E(IMPR)=182.263 E(VDW )=540.968 E(ELEC)=-20724.705 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=70.338 | | 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)=54.921 E(kin)=55.866 temperature=3.185 | | Etotal =66.192 grad(E)=0.240 E(BOND)=50.259 E(ANGL)=46.186 | | E(DIHE)=10.513 E(IMPR)=7.797 E(VDW )=14.439 E(ELEC)=55.067 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=6.774 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3758.656 E(kin)=8758.205 temperature=499.357 | | Etotal =-12516.861 grad(E)=35.884 E(BOND)=3315.230 E(ANGL)=2615.438 | | E(DIHE)=1841.326 E(IMPR)=183.770 E(VDW )=666.109 E(ELEC)=-21225.760 | | E(HARM)=0.000 E(CDIH)=19.239 E(NCS )=0.000 E(NOE )=67.787 | | 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 1700 steps ----------------------- | E(kin)+E(total)=462.476 E(kin)=67.969 temperature=3.875 | | Etotal =434.852 grad(E)=0.463 E(BOND)=65.185 E(ANGL)=77.270 | | E(DIHE)=26.797 E(IMPR)=11.827 E(VDW )=244.257 E(ELEC)=603.855 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=8.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3585.229 E(kin)=8771.364 temperature=500.108 | | Etotal =-12356.593 grad(E)=36.007 E(BOND)=3311.685 E(ANGL)=2528.031 | | E(DIHE)=1830.958 E(IMPR)=184.756 E(VDW )=603.264 E(ELEC)=-20896.585 | | E(HARM)=0.000 E(CDIH)=21.545 E(NCS )=0.000 E(NOE )=59.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3539.055 E(kin)=8792.494 temperature=501.313 | | Etotal =-12331.549 grad(E)=35.804 E(BOND)=3251.871 E(ANGL)=2578.237 | | E(DIHE)=1822.165 E(IMPR)=190.235 E(VDW )=573.984 E(ELEC)=-20834.854 | | E(HARM)=0.000 E(CDIH)=19.716 E(NCS )=0.000 E(NOE )=67.097 | | 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)=57.484 E(kin)=63.075 temperature=3.596 | | Etotal =67.854 grad(E)=0.255 E(BOND)=35.515 E(ANGL)=56.284 | | E(DIHE)=6.922 E(IMPR)=3.055 E(VDW )=22.852 E(ELEC)=31.046 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=10.578 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3752.382 E(kin)=8759.184 temperature=499.413 | | Etotal =-12511.567 grad(E)=35.882 E(BOND)=3313.420 E(ANGL)=2614.375 | | E(DIHE)=1840.779 E(IMPR)=183.955 E(VDW )=663.477 E(ELEC)=-21214.592 | | E(HARM)=0.000 E(CDIH)=19.253 E(NCS )=0.000 E(NOE )=67.767 | | 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 1750 steps ----------------------- | E(kin)+E(total)=457.391 E(kin)=68.075 temperature=3.881 | | Etotal =429.858 grad(E)=0.459 E(BOND)=65.385 E(ANGL)=77.000 | | E(DIHE)=26.629 E(IMPR)=11.718 E(VDW )=241.262 E(ELEC)=598.742 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=8.926 | | 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 741999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3675.653 E(kin)=8784.654 temperature=500.866 | | Etotal =-12460.307 grad(E)=35.386 E(BOND)=3243.070 E(ANGL)=2548.115 | | E(DIHE)=1816.438 E(IMPR)=194.793 E(VDW )=670.552 E(ELEC)=-21011.588 | | E(HARM)=0.000 E(CDIH)=11.514 E(NCS )=0.000 E(NOE )=66.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3617.840 E(kin)=8779.108 temperature=500.549 | | Etotal =-12396.947 grad(E)=35.732 E(BOND)=3260.364 E(ANGL)=2574.067 | | E(DIHE)=1828.538 E(IMPR)=190.394 E(VDW )=634.530 E(ELEC)=-20966.719 | | E(HARM)=0.000 E(CDIH)=17.974 E(NCS )=0.000 E(NOE )=63.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.866 E(kin)=56.427 temperature=3.217 | | Etotal =67.908 grad(E)=0.410 E(BOND)=43.206 E(ANGL)=50.765 | | E(DIHE)=4.762 E(IMPR)=6.544 E(VDW )=31.823 E(ELEC)=66.114 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=9.573 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3748.645 E(kin)=8759.738 temperature=499.445 | | Etotal =-12508.383 grad(E)=35.878 E(BOND)=3311.946 E(ANGL)=2613.255 | | E(DIHE)=1840.439 E(IMPR)=184.133 E(VDW )=662.673 E(ELEC)=-21207.706 | | E(HARM)=0.000 E(CDIH)=19.217 E(NCS )=0.000 E(NOE )=67.660 | | 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 1800 steps ----------------------- | E(kin)+E(total)=451.564 E(kin)=67.857 temperature=3.869 | | Etotal =424.415 grad(E)=0.458 E(BOND)=65.455 E(ANGL)=76.679 | | E(DIHE)=26.346 E(IMPR)=11.653 E(VDW )=237.994 E(ELEC)=591.873 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=8.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3576.186 E(kin)=8801.959 temperature=501.852 | | Etotal =-12378.145 grad(E)=35.255 E(BOND)=3174.276 E(ANGL)=2559.466 | | E(DIHE)=1817.133 E(IMPR)=188.249 E(VDW )=616.585 E(ELEC)=-20815.946 | | E(HARM)=0.000 E(CDIH)=22.004 E(NCS )=0.000 E(NOE )=60.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3669.831 E(kin)=8757.370 temperature=499.310 | | Etotal =-12427.201 grad(E)=35.642 E(BOND)=3236.757 E(ANGL)=2555.830 | | E(DIHE)=1811.009 E(IMPR)=185.161 E(VDW )=638.281 E(ELEC)=-20942.151 | | E(HARM)=0.000 E(CDIH)=19.553 E(NCS )=0.000 E(NOE )=68.359 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.288 E(kin)=54.955 temperature=3.133 | | Etotal =72.605 grad(E)=0.288 E(BOND)=43.021 E(ANGL)=39.723 | | E(DIHE)=6.512 E(IMPR)=10.033 E(VDW )=17.754 E(ELEC)=64.473 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=3.703 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3746.515 E(kin)=8759.674 temperature=499.441 | | Etotal =-12506.189 grad(E)=35.871 E(BOND)=3309.914 E(ANGL)=2611.703 | | E(DIHE)=1839.643 E(IMPR)=184.161 E(VDW )=662.014 E(ELEC)=-21200.529 | | E(HARM)=0.000 E(CDIH)=19.227 E(NCS )=0.000 E(NOE )=67.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=445.646 E(kin)=67.542 temperature=3.851 | | Etotal =419.018 grad(E)=0.456 E(BOND)=66.085 E(ANGL)=76.486 | | E(DIHE)=26.444 E(IMPR)=11.614 E(VDW )=234.808 E(ELEC)=585.502 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=8.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3443.502 E(kin)=8814.381 temperature=502.560 | | Etotal =-12257.882 grad(E)=35.752 E(BOND)=3232.532 E(ANGL)=2563.272 | | E(DIHE)=1833.008 E(IMPR)=184.012 E(VDW )=542.174 E(ELEC)=-20689.963 | | E(HARM)=0.000 E(CDIH)=16.476 E(NCS )=0.000 E(NOE )=60.606 | | 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)=-3475.301 E(kin)=8755.688 temperature=499.214 | | Etotal =-12230.989 grad(E)=35.763 E(BOND)=3246.342 E(ANGL)=2613.688 | | E(DIHE)=1823.682 E(IMPR)=187.956 E(VDW )=548.655 E(ELEC)=-20735.835 | | E(HARM)=0.000 E(CDIH)=21.023 E(NCS )=0.000 E(NOE )=63.499 | | 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)=34.146 E(kin)=68.170 temperature=3.887 | | Etotal =62.155 grad(E)=0.264 E(BOND)=42.948 E(ANGL)=35.522 | | E(DIHE)=6.098 E(IMPR)=5.767 E(VDW )=53.345 E(ELEC)=71.350 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=4.643 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3739.378 E(kin)=8759.569 temperature=499.435 | | Etotal =-12498.946 grad(E)=35.868 E(BOND)=3308.241 E(ANGL)=2611.755 | | E(DIHE)=1839.223 E(IMPR)=184.261 E(VDW )=659.030 E(ELEC)=-21188.300 | | E(HARM)=0.000 E(CDIH)=19.274 E(NCS )=0.000 E(NOE )=67.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=441.916 E(kin)=67.562 temperature=3.852 | | Etotal =415.930 grad(E)=0.452 E(BOND)=66.365 E(ANGL)=75.694 | | E(DIHE)=26.237 E(IMPR)=11.514 E(VDW )=232.568 E(ELEC)=582.631 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=8.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3619.282 E(kin)=8731.605 temperature=497.841 | | Etotal =-12350.886 grad(E)=35.932 E(BOND)=3206.921 E(ANGL)=2620.540 | | E(DIHE)=1807.387 E(IMPR)=219.967 E(VDW )=582.716 E(ELEC)=-20875.542 | | E(HARM)=0.000 E(CDIH)=21.394 E(NCS )=0.000 E(NOE )=65.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3541.557 E(kin)=8789.777 temperature=501.158 | | Etotal =-12331.334 grad(E)=35.652 E(BOND)=3238.008 E(ANGL)=2596.633 | | E(DIHE)=1801.621 E(IMPR)=199.961 E(VDW )=559.890 E(ELEC)=-20816.109 | | E(HARM)=0.000 E(CDIH)=19.942 E(NCS )=0.000 E(NOE )=68.720 | | 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)=45.460 E(kin)=48.368 temperature=2.758 | | Etotal =61.827 grad(E)=0.233 E(BOND)=34.780 E(ANGL)=33.928 | | E(DIHE)=8.367 E(IMPR)=9.456 E(VDW )=24.978 E(ELEC)=51.905 | | E(HARM)=0.000 E(CDIH)=6.565 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 1950 steps ----------------------------- | E(kin)+E(total)=-3734.305 E(kin)=8760.344 temperature=499.479 | | Etotal =-12494.649 grad(E)=35.863 E(BOND)=3306.440 E(ANGL)=2611.368 | | E(DIHE)=1838.259 E(IMPR)=184.664 E(VDW )=656.488 E(ELEC)=-21178.757 | | E(HARM)=0.000 E(CDIH)=19.291 E(NCS )=0.000 E(NOE )=67.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=437.393 E(kin)=67.308 temperature=3.838 | | Etotal =411.536 grad(E)=0.450 E(BOND)=66.676 E(ANGL)=74.952 | | E(DIHE)=26.605 E(IMPR)=11.731 E(VDW )=230.136 E(ELEC)=578.173 | | E(HARM)=0.000 E(CDIH)=5.413 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 | ------------------------------------------------------------------------------- NBONDS: found 742024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3470.806 E(kin)=8783.648 temperature=500.808 | | Etotal =-12254.453 grad(E)=35.618 E(BOND)=3257.463 E(ANGL)=2557.907 | | E(DIHE)=1857.920 E(IMPR)=189.612 E(VDW )=538.695 E(ELEC)=-20730.954 | | E(HARM)=0.000 E(CDIH)=16.307 E(NCS )=0.000 E(NOE )=58.595 | | 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)=-3549.720 E(kin)=8751.356 temperature=498.967 | | Etotal =-12301.076 grad(E)=35.658 E(BOND)=3241.590 E(ANGL)=2600.358 | | E(DIHE)=1838.083 E(IMPR)=186.683 E(VDW )=579.386 E(ELEC)=-20829.313 | | E(HARM)=0.000 E(CDIH)=21.585 E(NCS )=0.000 E(NOE )=60.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.199 E(kin)=44.542 temperature=2.540 | | Etotal =59.605 grad(E)=0.198 E(BOND)=45.149 E(ANGL)=35.293 | | E(DIHE)=16.072 E(IMPR)=12.015 E(VDW )=33.034 E(ELEC)=66.288 | | E(HARM)=0.000 E(CDIH)=5.194 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 2000 steps ----------------------------- | E(kin)+E(total)=-3729.691 E(kin)=8760.119 temperature=499.467 | | Etotal =-12489.809 grad(E)=35.858 E(BOND)=3304.819 E(ANGL)=2611.092 | | E(DIHE)=1838.255 E(IMPR)=184.714 E(VDW )=654.561 E(ELEC)=-21170.021 | | E(HARM)=0.000 E(CDIH)=19.348 E(NCS )=0.000 E(NOE )=67.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=432.903 E(kin)=66.848 temperature=3.811 | | Etotal =407.590 grad(E)=0.446 E(BOND)=66.993 E(ANGL)=74.239 | | E(DIHE)=26.393 E(IMPR)=11.743 E(VDW )=227.620 E(ELEC)=573.597 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=8.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.00871 0.01623 0.01179 ang. mom. [amu A/ps] : 18862.25961 74335.55000 251752.15314 kin. ener. [Kcal/mol] : 0.16815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/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 14972 exclusions, 5050 interactions(1-4) and 9922 GB exclusions NBONDS: found 741449 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)=-617.641 E(kin)=8759.738 temperature=499.445 | | Etotal =-9377.379 grad(E)=45.626 E(BOND)=4760.071 E(ANGL)=2617.916 | | E(DIHE)=3096.533 E(IMPR)=265.457 E(VDW )=538.695 E(ELEC)=-20730.954 | | E(HARM)=0.000 E(CDIH)=16.307 E(NCS )=0.000 E(NOE )=58.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2164.369 E(kin)=8908.004 temperature=507.898 | | Etotal =-11072.373 grad(E)=39.596 E(BOND)=3379.217 E(ANGL)=2471.782 | | E(DIHE)=2902.094 E(IMPR)=233.297 E(VDW )=575.947 E(ELEC)=-20730.873 | | E(HARM)=0.000 E(CDIH)=20.876 E(NCS )=0.000 E(NOE )=75.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.997 E(kin)=8950.678 temperature=510.332 | | Etotal =-10804.675 grad(E)=40.128 E(BOND)=3505.437 E(ANGL)=2507.605 | | E(DIHE)=2962.910 E(IMPR)=246.165 E(VDW )=610.002 E(ELEC)=-20727.903 | | E(HARM)=0.000 E(CDIH)=22.008 E(NCS )=0.000 E(NOE )=69.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=353.528 E(kin)=291.438 temperature=16.617 | | Etotal =210.570 grad(E)=1.180 E(BOND)=168.147 E(ANGL)=81.881 | | E(DIHE)=48.082 E(IMPR)=8.655 E(VDW )=35.710 E(ELEC)=39.032 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=5.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2168.825 E(kin)=8799.736 temperature=501.725 | | Etotal =-10968.562 grad(E)=39.667 E(BOND)=3412.520 E(ANGL)=2453.895 | | E(DIHE)=2912.955 E(IMPR)=218.577 E(VDW )=534.114 E(ELEC)=-20602.098 | | E(HARM)=0.000 E(CDIH)=26.569 E(NCS )=0.000 E(NOE )=74.905 | | 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)=-2252.725 E(kin)=8769.568 temperature=500.005 | | Etotal =-11022.293 grad(E)=39.606 E(BOND)=3419.892 E(ANGL)=2463.189 | | E(DIHE)=2896.032 E(IMPR)=230.615 E(VDW )=573.072 E(ELEC)=-20703.054 | | E(HARM)=0.000 E(CDIH)=20.188 E(NCS )=0.000 E(NOE )=77.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.409 E(kin)=91.809 temperature=5.235 | | Etotal =103.376 grad(E)=0.496 E(BOND)=71.453 E(ANGL)=53.452 | | E(DIHE)=9.479 E(IMPR)=9.426 E(VDW )=22.109 E(ELEC)=64.357 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=5.990 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2053.361 E(kin)=8860.123 temperature=505.168 | | Etotal =-10913.484 grad(E)=39.867 E(BOND)=3462.664 E(ANGL)=2485.397 | | E(DIHE)=2929.471 E(IMPR)=238.390 E(VDW )=591.537 E(ELEC)=-20715.478 | | E(HARM)=0.000 E(CDIH)=21.098 E(NCS )=0.000 E(NOE )=73.437 | | 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)=321.805 E(kin)=234.271 temperature=13.357 | | Etotal =198.375 grad(E)=0.942 E(BOND)=136.084 E(ANGL)=72.622 | | E(DIHE)=48.156 E(IMPR)=11.930 E(VDW )=34.971 E(ELEC)=54.654 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=7.194 | | 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 742187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2235.032 E(kin)=8787.056 temperature=501.002 | | Etotal =-11022.087 grad(E)=39.460 E(BOND)=3399.636 E(ANGL)=2486.760 | | E(DIHE)=2898.317 E(IMPR)=223.822 E(VDW )=688.069 E(ELEC)=-20814.847 | | E(HARM)=0.000 E(CDIH)=27.781 E(NCS )=0.000 E(NOE )=68.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.616 E(kin)=8776.928 temperature=500.425 | | Etotal =-10994.544 grad(E)=39.596 E(BOND)=3405.333 E(ANGL)=2468.810 | | E(DIHE)=2901.375 E(IMPR)=228.603 E(VDW )=651.083 E(ELEC)=-20746.683 | | E(HARM)=0.000 E(CDIH)=20.793 E(NCS )=0.000 E(NOE )=76.142 | | 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)=29.635 E(kin)=79.928 temperature=4.557 | | Etotal =84.782 grad(E)=0.484 E(BOND)=75.900 E(ANGL)=54.431 | | E(DIHE)=8.056 E(IMPR)=4.583 E(VDW )=47.892 E(ELEC)=55.235 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=5.674 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2108.113 E(kin)=8832.391 temperature=503.587 | | Etotal =-10940.504 grad(E)=39.777 E(BOND)=3443.554 E(ANGL)=2479.868 | | E(DIHE)=2920.106 E(IMPR)=235.128 E(VDW )=611.385 E(ELEC)=-20725.880 | | E(HARM)=0.000 E(CDIH)=20.996 E(NCS )=0.000 E(NOE )=74.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=274.458 E(kin)=200.639 temperature=11.440 | | Etotal =173.468 grad(E)=0.828 E(BOND)=122.461 E(ANGL)=67.563 | | E(DIHE)=41.750 E(IMPR)=11.098 E(VDW )=48.660 E(ELEC)=56.787 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=6.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2231.676 E(kin)=8778.661 temperature=500.524 | | Etotal =-11010.337 grad(E)=39.322 E(BOND)=3415.816 E(ANGL)=2470.595 | | E(DIHE)=2914.781 E(IMPR)=229.585 E(VDW )=626.373 E(ELEC)=-20768.578 | | E(HARM)=0.000 E(CDIH)=20.150 E(NCS )=0.000 E(NOE )=80.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2221.924 E(kin)=8769.605 temperature=500.007 | | Etotal =-10991.529 grad(E)=39.406 E(BOND)=3374.555 E(ANGL)=2519.176 | | E(DIHE)=2905.094 E(IMPR)=218.788 E(VDW )=628.495 E(ELEC)=-20734.776 | | E(HARM)=0.000 E(CDIH)=22.921 E(NCS )=0.000 E(NOE )=74.217 | | 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)=11.878 E(kin)=62.342 temperature=3.554 | | Etotal =63.307 grad(E)=0.362 E(BOND)=52.439 E(ANGL)=52.000 | | E(DIHE)=12.932 E(IMPR)=5.727 E(VDW )=38.480 E(ELEC)=42.160 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2136.565 E(kin)=8816.695 temperature=502.692 | | Etotal =-10953.260 grad(E)=39.684 E(BOND)=3426.304 E(ANGL)=2489.695 | | E(DIHE)=2916.353 E(IMPR)=231.043 E(VDW )=615.663 E(ELEC)=-20728.104 | | E(HARM)=0.000 E(CDIH)=21.477 E(NCS )=0.000 E(NOE )=74.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=242.815 E(kin)=178.614 temperature=10.184 | | Etotal =155.108 grad(E)=0.757 E(BOND)=113.259 E(ANGL)=66.251 | | E(DIHE)=37.301 E(IMPR)=12.273 E(VDW )=46.914 E(ELEC)=53.644 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=6.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.02822 0.05472 -0.01230 ang. mom. [amu A/ps] : 91366.41252 125839.88570-356073.53942 kin. ener. [Kcal/mol] : 1.38594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2815.905 E(kin)=8112.780 temperature=462.558 | | Etotal =-10928.685 grad(E)=38.625 E(BOND)=3343.220 E(ANGL)=2533.010 | | E(DIHE)=2914.781 E(IMPR)=321.418 E(VDW )=626.373 E(ELEC)=-20768.578 | | E(HARM)=0.000 E(CDIH)=20.150 E(NCS )=0.000 E(NOE )=80.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3146.939 E(kin)=8354.770 temperature=476.355 | | Etotal =-11501.709 grad(E)=36.635 E(BOND)=2983.733 E(ANGL)=2372.850 | | E(DIHE)=2852.970 E(IMPR)=260.181 E(VDW )=552.209 E(ELEC)=-20637.447 | | E(HARM)=0.000 E(CDIH)=20.096 E(NCS )=0.000 E(NOE )=93.697 | | 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)=-3105.240 E(kin)=8372.090 temperature=477.343 | | Etotal =-11477.330 grad(E)=36.420 E(BOND)=2997.876 E(ANGL)=2345.618 | | E(DIHE)=2898.798 E(IMPR)=270.640 E(VDW )=625.143 E(ELEC)=-20715.893 | | E(HARM)=0.000 E(CDIH)=19.166 E(NCS )=0.000 E(NOE )=81.321 | | 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)=99.866 E(kin)=95.502 temperature=5.445 | | Etotal =90.240 grad(E)=0.487 E(BOND)=72.144 E(ANGL)=36.573 | | E(DIHE)=19.410 E(IMPR)=14.758 E(VDW )=18.772 E(ELEC)=39.655 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=10.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2996.351 E(kin)=8281.130 temperature=472.157 | | Etotal =-11277.481 grad(E)=36.680 E(BOND)=2980.121 E(ANGL)=2365.637 | | E(DIHE)=2908.524 E(IMPR)=258.650 E(VDW )=592.653 E(ELEC)=-20472.853 | | E(HARM)=0.000 E(CDIH)=20.758 E(NCS )=0.000 E(NOE )=69.028 | | 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)=-3150.949 E(kin)=8311.407 temperature=473.883 | | Etotal =-11462.356 grad(E)=36.333 E(BOND)=2985.057 E(ANGL)=2325.965 | | E(DIHE)=2898.085 E(IMPR)=258.682 E(VDW )=524.601 E(ELEC)=-20551.375 | | E(HARM)=0.000 E(CDIH)=18.541 E(NCS )=0.000 E(NOE )=78.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.040 E(kin)=64.358 temperature=3.669 | | Etotal =108.107 grad(E)=0.243 E(BOND)=46.230 E(ANGL)=44.632 | | E(DIHE)=16.273 E(IMPR)=9.142 E(VDW )=53.296 E(ELEC)=41.155 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=6.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3128.094 E(kin)=8341.748 temperature=475.613 | | Etotal =-11469.843 grad(E)=36.377 E(BOND)=2991.467 E(ANGL)=2335.792 | | E(DIHE)=2898.442 E(IMPR)=264.661 E(VDW )=574.872 E(ELEC)=-20633.634 | | E(HARM)=0.000 E(CDIH)=18.854 E(NCS )=0.000 E(NOE )=79.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.423 E(kin)=86.902 temperature=4.955 | | Etotal =99.856 grad(E)=0.387 E(BOND)=60.927 E(ANGL)=41.968 | | E(DIHE)=17.913 E(IMPR)=13.654 E(VDW )=64.215 E(ELEC)=91.650 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=8.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3089.048 E(kin)=8414.712 temperature=479.773 | | Etotal =-11503.760 grad(E)=35.967 E(BOND)=2866.449 E(ANGL)=2347.831 | | E(DIHE)=2881.667 E(IMPR)=246.232 E(VDW )=600.894 E(ELEC)=-20539.120 | | E(HARM)=0.000 E(CDIH)=23.665 E(NCS )=0.000 E(NOE )=68.622 | | 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)=-3033.255 E(kin)=8344.373 temperature=475.762 | | Etotal =-11377.628 grad(E)=36.319 E(BOND)=2982.874 E(ANGL)=2332.375 | | E(DIHE)=2880.225 E(IMPR)=261.213 E(VDW )=558.203 E(ELEC)=-20479.178 | | E(HARM)=0.000 E(CDIH)=17.896 E(NCS )=0.000 E(NOE )=68.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.389 E(kin)=56.785 temperature=3.238 | | Etotal =63.686 grad(E)=0.296 E(BOND)=52.244 E(ANGL)=29.093 | | E(DIHE)=11.486 E(IMPR)=15.407 E(VDW )=23.885 E(ELEC)=42.976 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3096.481 E(kin)=8342.623 temperature=475.663 | | Etotal =-11439.104 grad(E)=36.357 E(BOND)=2988.602 E(ANGL)=2334.653 | | E(DIHE)=2892.369 E(IMPR)=263.512 E(VDW )=569.316 E(ELEC)=-20582.149 | | E(HARM)=0.000 E(CDIH)=18.534 E(NCS )=0.000 E(NOE )=76.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=87.748 E(kin)=78.173 temperature=4.457 | | Etotal =99.444 grad(E)=0.360 E(BOND)=58.318 E(ANGL)=38.196 | | E(DIHE)=18.211 E(IMPR)=14.355 E(VDW )=54.781 E(ELEC)=107.317 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=9.421 | | 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 738206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2984.291 E(kin)=8326.099 temperature=474.721 | | Etotal =-11310.390 grad(E)=36.418 E(BOND)=3013.810 E(ANGL)=2340.754 | | E(DIHE)=2937.377 E(IMPR)=260.448 E(VDW )=622.927 E(ELEC)=-20562.060 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=69.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3061.625 E(kin)=8317.275 temperature=474.217 | | Etotal =-11378.900 grad(E)=36.295 E(BOND)=2980.047 E(ANGL)=2325.554 | | E(DIHE)=2911.670 E(IMPR)=253.458 E(VDW )=522.586 E(ELEC)=-20465.079 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=76.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.564 E(kin)=54.773 temperature=3.123 | | Etotal =70.619 grad(E)=0.228 E(BOND)=50.104 E(ANGL)=36.828 | | E(DIHE)=16.188 E(IMPR)=7.556 E(VDW )=57.448 E(ELEC)=44.710 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=8.359 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3087.767 E(kin)=8336.286 temperature=475.301 | | Etotal =-11424.053 grad(E)=36.342 E(BOND)=2986.464 E(ANGL)=2332.378 | | E(DIHE)=2897.195 E(IMPR)=260.998 E(VDW )=557.633 E(ELEC)=-20552.881 | | E(HARM)=0.000 E(CDIH)=17.899 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 200 steps ----------------------- | E(kin)+E(total)=80.617 E(kin)=73.849 temperature=4.211 | | Etotal =96.660 grad(E)=0.333 E(BOND)=56.498 E(ANGL)=38.063 | | E(DIHE)=19.598 E(IMPR)=13.703 E(VDW )=59.036 E(ELEC)=108.200 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=9.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.01391 -0.01781 -0.07814 ang. mom. [amu A/ps] : -61799.79267-163696.43952 354540.88108 kin. ener. [Kcal/mol] : 2.32627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3166.465 E(kin)=8038.559 temperature=458.326 | | Etotal =-11205.024 grad(E)=35.910 E(BOND)=2954.776 E(ANGL)=2400.975 | | E(DIHE)=2937.377 E(IMPR)=364.627 E(VDW )=622.927 E(ELEC)=-20562.060 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=69.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3836.203 E(kin)=7894.559 temperature=450.116 | | Etotal =-11730.761 grad(E)=34.615 E(BOND)=2700.583 E(ANGL)=2245.910 | | E(DIHE)=2891.620 E(IMPR)=293.294 E(VDW )=524.374 E(ELEC)=-20474.501 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=80.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.360 E(kin)=7970.159 temperature=454.426 | | Etotal =-11655.519 grad(E)=34.667 E(BOND)=2749.182 E(ANGL)=2244.779 | | E(DIHE)=2914.951 E(IMPR)=305.211 E(VDW )=510.657 E(ELEC)=-20475.087 | | E(HARM)=0.000 E(CDIH)=14.635 E(NCS )=0.000 E(NOE )=80.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.453 E(kin)=96.970 temperature=5.529 | | Etotal =138.165 grad(E)=0.356 E(BOND)=50.933 E(ANGL)=55.209 | | E(DIHE)=14.354 E(IMPR)=22.210 E(VDW )=60.698 E(ELEC)=30.148 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=8.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3829.719 E(kin)=7810.858 temperature=445.344 | | Etotal =-11640.577 grad(E)=35.211 E(BOND)=2817.436 E(ANGL)=2269.148 | | E(DIHE)=2878.358 E(IMPR)=306.493 E(VDW )=476.858 E(ELEC)=-20481.511 | | E(HARM)=0.000 E(CDIH)=23.879 E(NCS )=0.000 E(NOE )=68.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3838.225 E(kin)=7892.009 temperature=449.970 | | Etotal =-11730.234 grad(E)=34.525 E(BOND)=2737.063 E(ANGL)=2221.022 | | E(DIHE)=2887.626 E(IMPR)=288.698 E(VDW )=521.108 E(ELEC)=-20471.338 | | E(HARM)=0.000 E(CDIH)=17.083 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 50 steps ----------------------- | E(kin)+E(total)=15.639 E(kin)=59.437 temperature=3.389 | | Etotal =63.448 grad(E)=0.444 E(BOND)=42.538 E(ANGL)=43.755 | | E(DIHE)=5.780 E(IMPR)=9.369 E(VDW )=24.430 E(ELEC)=30.925 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=7.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3761.793 E(kin)=7931.084 temperature=452.198 | | Etotal =-11692.876 grad(E)=34.596 E(BOND)=2743.123 E(ANGL)=2232.901 | | E(DIHE)=2901.289 E(IMPR)=296.955 E(VDW )=515.882 E(ELEC)=-20473.212 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=74.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.175 E(kin)=89.413 temperature=5.098 | | Etotal =113.812 grad(E)=0.409 E(BOND)=47.313 E(ANGL)=51.209 | | E(DIHE)=17.504 E(IMPR)=18.939 E(VDW )=46.560 E(ELEC)=30.597 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=10.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3929.962 E(kin)=7840.651 temperature=447.042 | | Etotal =-11770.613 grad(E)=35.043 E(BOND)=2764.030 E(ANGL)=2253.546 | | E(DIHE)=2873.781 E(IMPR)=288.630 E(VDW )=553.422 E(ELEC)=-20595.614 | | E(HARM)=0.000 E(CDIH)=16.848 E(NCS )=0.000 E(NOE )=74.743 | | 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)=-3859.354 E(kin)=7905.896 temperature=450.762 | | Etotal =-11765.251 grad(E)=34.550 E(BOND)=2730.003 E(ANGL)=2203.380 | | E(DIHE)=2886.315 E(IMPR)=286.705 E(VDW )=522.890 E(ELEC)=-20482.870 | | E(HARM)=0.000 E(CDIH)=16.670 E(NCS )=0.000 E(NOE )=71.658 | | 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)=36.198 E(kin)=53.594 temperature=3.056 | | Etotal =69.548 grad(E)=0.377 E(BOND)=37.793 E(ANGL)=50.588 | | E(DIHE)=9.847 E(IMPR)=8.651 E(VDW )=18.078 E(ELEC)=41.471 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=3.690 | | 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)=-3794.313 E(kin)=7922.688 temperature=451.720 | | Etotal =-11717.001 grad(E)=34.581 E(BOND)=2738.749 E(ANGL)=2223.061 | | E(DIHE)=2896.297 E(IMPR)=293.538 E(VDW )=518.218 E(ELEC)=-20476.432 | | E(HARM)=0.000 E(CDIH)=16.129 E(NCS )=0.000 E(NOE )=73.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.200 E(kin)=80.176 temperature=4.571 | | Etotal =106.826 grad(E)=0.399 E(BOND)=44.796 E(ANGL)=52.867 | | E(DIHE)=16.924 E(IMPR)=16.954 E(VDW )=39.561 E(ELEC)=34.902 | | E(HARM)=0.000 E(CDIH)=4.664 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 | ------------------------------------------------------------------------------- NBONDS: found 734360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3882.694 E(kin)=7936.534 temperature=452.509 | | Etotal =-11819.228 grad(E)=34.370 E(BOND)=2706.306 E(ANGL)=2224.997 | | E(DIHE)=2885.121 E(IMPR)=306.508 E(VDW )=416.562 E(ELEC)=-20457.609 | | E(HARM)=0.000 E(CDIH)=11.549 E(NCS )=0.000 E(NOE )=87.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3883.230 E(kin)=7887.377 temperature=449.706 | | Etotal =-11770.607 grad(E)=34.476 E(BOND)=2721.357 E(ANGL)=2222.842 | | E(DIHE)=2876.893 E(IMPR)=299.861 E(VDW )=513.506 E(ELEC)=-20501.906 | | E(HARM)=0.000 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=81.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.580 E(kin)=55.154 temperature=3.145 | | Etotal =62.962 grad(E)=0.420 E(BOND)=38.764 E(ANGL)=44.245 | | E(DIHE)=8.780 E(IMPR)=8.817 E(VDW )=38.694 E(ELEC)=33.296 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=7.102 | | 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)=-3816.543 E(kin)=7913.860 temperature=451.216 | | Etotal =-11730.403 grad(E)=34.554 E(BOND)=2734.401 E(ANGL)=2223.006 | | E(DIHE)=2891.446 E(IMPR)=295.119 E(VDW )=517.040 E(ELEC)=-20482.800 | | E(HARM)=0.000 E(CDIH)=15.870 E(NCS )=0.000 E(NOE )=75.515 | | 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)=128.477 E(kin)=76.259 temperature=4.348 | | Etotal =100.442 grad(E)=0.407 E(BOND)=44.016 E(ANGL)=50.849 | | E(DIHE)=17.455 E(IMPR)=15.572 E(VDW )=39.399 E(ELEC)=36.227 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.03417 -0.02551 0.03212 ang. mom. [amu A/ps] :-180390.36902-168988.74238 250476.40404 kin. ener. [Kcal/mol] : 1.00185 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4228.315 E(kin)=7457.805 temperature=425.214 | | Etotal =-11686.119 grad(E)=34.047 E(BOND)=2659.841 E(ANGL)=2281.966 | | E(DIHE)=2885.121 E(IMPR)=429.112 E(VDW )=416.562 E(ELEC)=-20457.609 | | E(HARM)=0.000 E(CDIH)=11.549 E(NCS )=0.000 E(NOE )=87.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4719.470 E(kin)=7500.279 temperature=427.636 | | Etotal =-12219.749 grad(E)=33.204 E(BOND)=2490.307 E(ANGL)=2149.041 | | E(DIHE)=2882.616 E(IMPR)=328.706 E(VDW )=506.210 E(ELEC)=-20666.276 | | E(HARM)=0.000 E(CDIH)=23.081 E(NCS )=0.000 E(NOE )=66.566 | | 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)=-4554.649 E(kin)=7514.909 temperature=428.470 | | Etotal =-12069.558 grad(E)=33.227 E(BOND)=2554.988 E(ANGL)=2119.554 | | E(DIHE)=2883.838 E(IMPR)=352.120 E(VDW )=527.836 E(ELEC)=-20600.673 | | E(HARM)=0.000 E(CDIH)=15.105 E(NCS )=0.000 E(NOE )=77.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.764 E(kin)=68.433 temperature=3.902 | | Etotal =111.330 grad(E)=0.351 E(BOND)=48.143 E(ANGL)=36.305 | | E(DIHE)=8.263 E(IMPR)=24.405 E(VDW )=43.715 E(ELEC)=73.848 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=7.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4825.842 E(kin)=7328.089 temperature=417.818 | | Etotal =-12153.931 grad(E)=33.606 E(BOND)=2577.633 E(ANGL)=2134.126 | | E(DIHE)=2919.052 E(IMPR)=332.157 E(VDW )=586.182 E(ELEC)=-20783.908 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=68.863 | | 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)=-4797.122 E(kin)=7463.763 temperature=425.554 | | Etotal =-12260.885 grad(E)=32.994 E(BOND)=2525.919 E(ANGL)=2061.758 | | E(DIHE)=2896.087 E(IMPR)=304.546 E(VDW )=539.679 E(ELEC)=-20678.845 | | E(HARM)=0.000 E(CDIH)=16.804 E(NCS )=0.000 E(NOE )=73.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.887 E(kin)=51.360 temperature=2.928 | | Etotal =51.671 grad(E)=0.262 E(BOND)=46.435 E(ANGL)=32.547 | | E(DIHE)=15.866 E(IMPR)=9.068 E(VDW )=37.614 E(ELEC)=70.242 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=6.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4675.886 E(kin)=7489.336 temperature=427.012 | | Etotal =-12165.221 grad(E)=33.110 E(BOND)=2540.453 E(ANGL)=2090.656 | | E(DIHE)=2889.963 E(IMPR)=328.333 E(VDW )=533.757 E(ELEC)=-20639.759 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=75.420 | | 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)=154.423 E(kin)=65.684 temperature=3.745 | | Etotal =129.165 grad(E)=0.331 E(BOND)=49.480 E(ANGL)=44.986 | | E(DIHE)=14.054 E(IMPR)=30.079 E(VDW )=41.207 E(ELEC)=81.984 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=7.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4935.931 E(kin)=7539.927 temperature=429.896 | | Etotal =-12475.858 grad(E)=32.738 E(BOND)=2475.905 E(ANGL)=1982.146 | | E(DIHE)=2880.417 E(IMPR)=328.895 E(VDW )=545.661 E(ELEC)=-20794.567 | | E(HARM)=0.000 E(CDIH)=15.130 E(NCS )=0.000 E(NOE )=90.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4887.675 E(kin)=7472.119 temperature=426.030 | | Etotal =-12359.793 grad(E)=32.849 E(BOND)=2516.515 E(ANGL)=2061.100 | | E(DIHE)=2888.428 E(IMPR)=306.704 E(VDW )=527.720 E(ELEC)=-20748.911 | | E(HARM)=0.000 E(CDIH)=15.436 E(NCS )=0.000 E(NOE )=73.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.501 E(kin)=60.079 temperature=3.425 | | Etotal =68.148 grad(E)=0.459 E(BOND)=45.940 E(ANGL)=44.227 | | E(DIHE)=11.073 E(IMPR)=12.958 E(VDW )=25.279 E(ELEC)=21.449 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=11.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4746.482 E(kin)=7483.597 temperature=426.684 | | Etotal =-12230.079 grad(E)=33.023 E(BOND)=2532.474 E(ANGL)=2080.804 | | E(DIHE)=2889.451 E(IMPR)=321.124 E(VDW )=531.745 E(ELEC)=-20676.143 | | E(HARM)=0.000 E(CDIH)=15.782 E(NCS )=0.000 E(NOE )=74.685 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.918 E(kin)=64.384 temperature=3.671 | | Etotal =145.201 grad(E)=0.398 E(BOND)=49.629 E(ANGL)=46.854 | | E(DIHE)=13.156 E(IMPR)=27.624 E(VDW )=36.785 E(ELEC)=85.334 | | E(HARM)=0.000 E(CDIH)=4.233 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 735010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4859.979 E(kin)=7452.353 temperature=424.903 | | Etotal =-12312.332 grad(E)=32.901 E(BOND)=2594.025 E(ANGL)=2065.499 | | E(DIHE)=2899.515 E(IMPR)=316.536 E(VDW )=454.536 E(ELEC)=-20713.049 | | E(HARM)=0.000 E(CDIH)=14.743 E(NCS )=0.000 E(NOE )=55.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4903.088 E(kin)=7442.814 temperature=424.359 | | Etotal =-12345.902 grad(E)=32.773 E(BOND)=2510.439 E(ANGL)=2057.623 | | E(DIHE)=2901.489 E(IMPR)=306.185 E(VDW )=514.815 E(ELEC)=-20725.983 | | E(HARM)=0.000 E(CDIH)=15.611 E(NCS )=0.000 E(NOE )=73.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.132 E(kin)=42.906 temperature=2.446 | | Etotal =46.572 grad(E)=0.228 E(BOND)=35.225 E(ANGL)=45.467 | | E(DIHE)=6.892 E(IMPR)=12.859 E(VDW )=41.193 E(ELEC)=42.608 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=10.185 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4785.634 E(kin)=7473.401 temperature=426.103 | | Etotal =-12259.035 grad(E)=32.961 E(BOND)=2526.965 E(ANGL)=2075.009 | | E(DIHE)=2892.461 E(IMPR)=317.389 E(VDW )=527.512 E(ELEC)=-20688.603 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=74.493 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.351 E(kin)=62.298 temperature=3.552 | | Etotal =137.369 grad(E)=0.379 E(BOND)=47.418 E(ANGL)=47.582 | | E(DIHE)=12.994 E(IMPR)=25.603 E(VDW )=38.636 E(ELEC)=79.881 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=9.181 | | 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] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.03882 0.05932 0.04154 ang. mom. [amu A/ps] :-150653.33502-253365.37130 348382.84566 kin. ener. [Kcal/mol] : 2.37380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5134.134 E(kin)=7039.969 temperature=401.391 | | Etotal =-12174.103 grad(E)=32.665 E(BOND)=2549.795 E(ANGL)=2121.344 | | E(DIHE)=2899.515 E(IMPR)=443.151 E(VDW )=454.536 E(ELEC)=-20713.049 | | E(HARM)=0.000 E(CDIH)=14.743 E(NCS )=0.000 E(NOE )=55.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5606.170 E(kin)=6999.302 temperature=399.072 | | Etotal =-12605.472 grad(E)=31.832 E(BOND)=2437.370 E(ANGL)=1950.335 | | E(DIHE)=2878.342 E(IMPR)=319.879 E(VDW )=517.499 E(ELEC)=-20804.896 | | E(HARM)=0.000 E(CDIH)=17.489 E(NCS )=0.000 E(NOE )=78.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5478.600 E(kin)=7072.471 temperature=403.244 | | Etotal =-12551.071 grad(E)=31.738 E(BOND)=2413.090 E(ANGL)=1961.919 | | E(DIHE)=2888.543 E(IMPR)=344.711 E(VDW )=483.554 E(ELEC)=-20728.253 | | E(HARM)=0.000 E(CDIH)=14.496 E(NCS )=0.000 E(NOE )=70.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.776 E(kin)=74.791 temperature=4.264 | | Etotal =128.280 grad(E)=0.340 E(BOND)=54.689 E(ANGL)=63.296 | | E(DIHE)=10.846 E(IMPR)=29.300 E(VDW )=33.752 E(ELEC)=49.413 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=6.162 | | 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 735069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5600.892 E(kin)=6944.999 temperature=395.976 | | Etotal =-12545.892 grad(E)=31.675 E(BOND)=2470.344 E(ANGL)=1962.877 | | E(DIHE)=2892.903 E(IMPR)=307.714 E(VDW )=577.271 E(ELEC)=-20841.737 | | E(HARM)=0.000 E(CDIH)=14.393 E(NCS )=0.000 E(NOE )=70.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5650.792 E(kin)=7012.149 temperature=399.804 | | Etotal =-12662.941 grad(E)=31.594 E(BOND)=2395.665 E(ANGL)=1939.748 | | E(DIHE)=2893.701 E(IMPR)=316.476 E(VDW )=500.486 E(ELEC)=-20794.253 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=70.487 | | 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)=22.467 E(kin)=63.866 temperature=3.641 | | Etotal =66.543 grad(E)=0.294 E(BOND)=53.632 E(ANGL)=37.787 | | E(DIHE)=9.117 E(IMPR)=12.078 E(VDW )=38.546 E(ELEC)=33.904 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=9.024 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5564.696 E(kin)=7042.310 temperature=401.524 | | Etotal =-12607.006 grad(E)=31.666 E(BOND)=2404.378 E(ANGL)=1950.833 | | E(DIHE)=2891.122 E(IMPR)=330.594 E(VDW )=492.020 E(ELEC)=-20761.253 | | E(HARM)=0.000 E(CDIH)=14.622 E(NCS )=0.000 E(NOE )=70.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.152 E(kin)=75.802 temperature=4.322 | | Etotal =116.493 grad(E)=0.326 E(BOND)=54.859 E(ANGL)=53.291 | | E(DIHE)=10.346 E(IMPR)=26.485 E(VDW )=37.204 E(ELEC)=53.708 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=7.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5781.661 E(kin)=7006.852 temperature=399.502 | | Etotal =-12788.513 grad(E)=31.205 E(BOND)=2468.794 E(ANGL)=1881.037 | | E(DIHE)=2852.895 E(IMPR)=326.941 E(VDW )=634.543 E(ELEC)=-21048.580 | | E(HARM)=0.000 E(CDIH)=13.030 E(NCS )=0.000 E(NOE )=82.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5696.770 E(kin)=7039.213 temperature=401.348 | | Etotal =-12735.983 grad(E)=31.598 E(BOND)=2398.503 E(ANGL)=1942.569 | | E(DIHE)=2882.259 E(IMPR)=302.591 E(VDW )=587.278 E(ELEC)=-20936.772 | | E(HARM)=0.000 E(CDIH)=12.928 E(NCS )=0.000 E(NOE )=74.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.607 E(kin)=49.281 temperature=2.810 | | Etotal =75.587 grad(E)=0.280 E(BOND)=47.930 E(ANGL)=31.274 | | E(DIHE)=11.914 E(IMPR)=9.456 E(VDW )=52.164 E(ELEC)=89.739 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5608.721 E(kin)=7041.278 temperature=401.465 | | Etotal =-12649.998 grad(E)=31.643 E(BOND)=2402.419 E(ANGL)=1948.079 | | E(DIHE)=2888.168 E(IMPR)=321.259 E(VDW )=523.773 E(ELEC)=-20819.759 | | E(HARM)=0.000 E(CDIH)=14.057 E(NCS )=0.000 E(NOE )=72.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.996 E(kin)=68.134 temperature=3.885 | | Etotal =121.030 grad(E)=0.313 E(BOND)=52.724 E(ANGL)=47.271 | | E(DIHE)=11.667 E(IMPR)=25.917 E(VDW )=62.018 E(ELEC)=107.020 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=7.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5820.563 E(kin)=7093.193 temperature=404.425 | | Etotal =-12913.755 grad(E)=31.230 E(BOND)=2452.496 E(ANGL)=1862.430 | | E(DIHE)=2873.160 E(IMPR)=320.797 E(VDW )=650.727 E(ELEC)=-21162.981 | | E(HARM)=0.000 E(CDIH)=16.596 E(NCS )=0.000 E(NOE )=73.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5769.617 E(kin)=7022.548 temperature=400.397 | | Etotal =-12792.165 grad(E)=31.547 E(BOND)=2404.504 E(ANGL)=1925.303 | | E(DIHE)=2869.340 E(IMPR)=317.784 E(VDW )=675.909 E(ELEC)=-21079.528 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=80.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.400 E(kin)=46.943 temperature=2.677 | | Etotal =54.560 grad(E)=0.258 E(BOND)=46.465 E(ANGL)=32.332 | | E(DIHE)=8.244 E(IMPR)=11.374 E(VDW )=12.347 E(ELEC)=52.135 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=9.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5648.945 E(kin)=7036.595 temperature=401.198 | | Etotal =-12685.540 grad(E)=31.619 E(BOND)=2402.941 E(ANGL)=1942.385 | | E(DIHE)=2883.461 E(IMPR)=320.390 E(VDW )=561.807 E(ELEC)=-20884.702 | | E(HARM)=0.000 E(CDIH)=13.973 E(NCS )=0.000 E(NOE )=74.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.339 E(kin)=64.019 temperature=3.650 | | Etotal =124.579 grad(E)=0.303 E(BOND)=51.239 E(ANGL)=45.105 | | E(DIHE)=13.622 E(IMPR)=23.203 E(VDW )=85.221 E(ELEC)=148.061 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=8.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.05904 0.02055 0.01840 ang. mom. [amu A/ps] :-109463.37082 106049.67481 196779.74755 kin. ener. [Kcal/mol] : 1.49287 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6083.079 E(kin)=6690.053 temperature=381.440 | | Etotal =-12773.133 grad(E)=31.083 E(BOND)=2411.400 E(ANGL)=1915.829 | | E(DIHE)=2873.160 E(IMPR)=449.116 E(VDW )=650.727 E(ELEC)=-21162.981 | | E(HARM)=0.000 E(CDIH)=16.596 E(NCS )=0.000 E(NOE )=73.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6624.249 E(kin)=6577.310 temperature=375.012 | | Etotal =-13201.559 grad(E)=30.423 E(BOND)=2338.491 E(ANGL)=1814.913 | | E(DIHE)=2878.588 E(IMPR)=315.162 E(VDW )=628.614 E(ELEC)=-21245.999 | | E(HARM)=0.000 E(CDIH)=9.123 E(NCS )=0.000 E(NOE )=59.548 | | 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)=-6448.342 E(kin)=6640.927 temperature=378.639 | | Etotal =-13089.269 grad(E)=30.554 E(BOND)=2288.788 E(ANGL)=1825.348 | | E(DIHE)=2886.495 E(IMPR)=345.653 E(VDW )=624.469 E(ELEC)=-21143.244 | | E(HARM)=0.000 E(CDIH)=14.334 E(NCS )=0.000 E(NOE )=68.890 | | 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)=145.475 E(kin)=55.923 temperature=3.188 | | Etotal =106.481 grad(E)=0.218 E(BOND)=49.011 E(ANGL)=31.116 | | E(DIHE)=8.533 E(IMPR)=28.484 E(VDW )=23.186 E(ELEC)=49.952 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=5.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6707.433 E(kin)=6568.651 temperature=374.518 | | Etotal =-13276.084 grad(E)=30.368 E(BOND)=2333.773 E(ANGL)=1786.437 | | E(DIHE)=2899.079 E(IMPR)=352.880 E(VDW )=686.520 E(ELEC)=-21418.887 | | E(HARM)=0.000 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=69.969 | | 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)=-6676.660 E(kin)=6587.513 temperature=375.593 | | Etotal =-13264.173 grad(E)=30.302 E(BOND)=2260.997 E(ANGL)=1807.851 | | E(DIHE)=2889.975 E(IMPR)=314.368 E(VDW )=616.334 E(ELEC)=-21231.424 | | E(HARM)=0.000 E(CDIH)=11.400 E(NCS )=0.000 E(NOE )=66.326 | | 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)=24.981 E(kin)=38.073 temperature=2.171 | | Etotal =40.368 grad(E)=0.218 E(BOND)=52.207 E(ANGL)=19.255 | | E(DIHE)=7.296 E(IMPR)=15.631 E(VDW )=49.668 E(ELEC)=94.516 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6562.501 E(kin)=6614.220 temperature=377.116 | | Etotal =-13176.721 grad(E)=30.428 E(BOND)=2274.892 E(ANGL)=1816.599 | | E(DIHE)=2888.235 E(IMPR)=330.010 E(VDW )=620.401 E(ELEC)=-21187.334 | | E(HARM)=0.000 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=67.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.680 E(kin)=54.788 temperature=3.124 | | Etotal =118.877 grad(E)=0.252 E(BOND)=52.506 E(ANGL)=27.313 | | E(DIHE)=8.127 E(IMPR)=27.794 E(VDW )=38.972 E(ELEC)=87.511 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6770.761 E(kin)=6587.840 temperature=375.612 | | Etotal =-13358.601 grad(E)=30.210 E(BOND)=2302.912 E(ANGL)=1755.525 | | E(DIHE)=2856.003 E(IMPR)=332.040 E(VDW )=782.866 E(ELEC)=-21485.331 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=85.887 | | 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)=-6748.951 E(kin)=6584.550 temperature=375.424 | | Etotal =-13333.501 grad(E)=30.241 E(BOND)=2251.188 E(ANGL)=1791.651 | | E(DIHE)=2885.409 E(IMPR)=326.316 E(VDW )=717.693 E(ELEC)=-21390.325 | | E(HARM)=0.000 E(CDIH)=14.007 E(NCS )=0.000 E(NOE )=70.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.207 E(kin)=31.400 temperature=1.790 | | Etotal =44.820 grad(E)=0.146 E(BOND)=51.380 E(ANGL)=27.165 | | E(DIHE)=14.783 E(IMPR)=15.224 E(VDW )=31.758 E(ELEC)=49.344 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=8.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6624.651 E(kin)=6604.330 temperature=376.552 | | Etotal =-13228.981 grad(E)=30.366 E(BOND)=2266.991 E(ANGL)=1808.283 | | E(DIHE)=2887.293 E(IMPR)=328.779 E(VDW )=652.832 E(ELEC)=-21254.997 | | E(HARM)=0.000 E(CDIH)=13.247 E(NCS )=0.000 E(NOE )=68.592 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.362 E(kin)=50.254 temperature=2.865 | | Etotal =124.712 grad(E)=0.239 E(BOND)=53.318 E(ANGL)=29.693 | | E(DIHE)=10.893 E(IMPR)=24.399 E(VDW )=58.756 E(ELEC)=122.776 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=6.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6797.769 E(kin)=6584.273 temperature=375.409 | | Etotal =-13382.041 grad(E)=30.096 E(BOND)=2245.170 E(ANGL)=1815.743 | | E(DIHE)=2890.746 E(IMPR)=309.234 E(VDW )=745.363 E(ELEC)=-21464.394 | | E(HARM)=0.000 E(CDIH)=14.527 E(NCS )=0.000 E(NOE )=61.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6804.853 E(kin)=6581.069 temperature=375.226 | | Etotal =-13385.922 grad(E)=30.138 E(BOND)=2251.415 E(ANGL)=1789.953 | | E(DIHE)=2867.776 E(IMPR)=315.771 E(VDW )=764.704 E(ELEC)=-21462.293 | | E(HARM)=0.000 E(CDIH)=12.648 E(NCS )=0.000 E(NOE )=74.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.922 E(kin)=27.929 temperature=1.592 | | Etotal =27.219 grad(E)=0.141 E(BOND)=44.191 E(ANGL)=27.946 | | E(DIHE)=8.891 E(IMPR)=11.855 E(VDW )=23.936 E(ELEC)=37.220 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=8.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6669.701 E(kin)=6598.515 temperature=376.221 | | Etotal =-13268.216 grad(E)=30.309 E(BOND)=2263.097 E(ANGL)=1803.701 | | E(DIHE)=2882.414 E(IMPR)=325.527 E(VDW )=680.800 E(ELEC)=-21306.821 | | E(HARM)=0.000 E(CDIH)=13.097 E(NCS )=0.000 E(NOE )=69.970 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.715 E(kin)=46.803 temperature=2.669 | | Etotal =128.329 grad(E)=0.240 E(BOND)=51.631 E(ANGL)=30.323 | | E(DIHE)=13.423 E(IMPR)=22.657 E(VDW )=71.267 E(ELEC)=140.388 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=7.408 | | 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] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.02900 0.03085 0.02176 ang. mom. [amu A/ps] : 27701.10493 4142.95701 -75501.74209 kin. ener. [Kcal/mol] : 0.79680 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7082.242 E(kin)=6158.582 temperature=351.137 | | Etotal =-13240.824 grad(E)=30.034 E(BOND)=2209.907 E(ANGL)=1868.530 | | E(DIHE)=2890.746 E(IMPR)=432.927 E(VDW )=745.363 E(ELEC)=-21464.394 | | E(HARM)=0.000 E(CDIH)=14.527 E(NCS )=0.000 E(NOE )=61.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7667.500 E(kin)=6226.332 temperature=355.000 | | Etotal =-13893.832 grad(E)=29.234 E(BOND)=2135.803 E(ANGL)=1701.504 | | E(DIHE)=2866.655 E(IMPR)=314.148 E(VDW )=860.257 E(ELEC)=-21862.966 | | E(HARM)=0.000 E(CDIH)=13.888 E(NCS )=0.000 E(NOE )=76.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7468.975 E(kin)=6212.028 temperature=354.185 | | Etotal =-13681.003 grad(E)=29.366 E(BOND)=2147.537 E(ANGL)=1745.392 | | E(DIHE)=2887.163 E(IMPR)=332.683 E(VDW )=794.491 E(ELEC)=-21675.278 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=72.377 | | 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)=179.779 E(kin)=52.577 temperature=2.998 | | Etotal =144.438 grad(E)=0.225 E(BOND)=33.329 E(ANGL)=48.401 | | E(DIHE)=7.426 E(IMPR)=26.518 E(VDW )=32.982 E(ELEC)=101.592 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7666.855 E(kin)=6108.662 temperature=348.291 | | Etotal =-13775.517 grad(E)=29.527 E(BOND)=2113.951 E(ANGL)=1732.673 | | E(DIHE)=2896.131 E(IMPR)=312.899 E(VDW )=730.580 E(ELEC)=-21651.095 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=74.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7750.595 E(kin)=6136.907 temperature=349.902 | | Etotal =-13887.502 grad(E)=29.053 E(BOND)=2116.334 E(ANGL)=1686.559 | | E(DIHE)=2880.362 E(IMPR)=320.773 E(VDW )=776.521 E(ELEC)=-21756.778 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=74.055 | | 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)=37.499 E(kin)=53.567 temperature=3.054 | | Etotal =64.993 grad(E)=0.347 E(BOND)=31.486 E(ANGL)=31.118 | | E(DIHE)=12.850 E(IMPR)=10.259 E(VDW )=46.576 E(ELEC)=69.868 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=5.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7609.785 E(kin)=6174.467 temperature=352.043 | | Etotal =-13784.252 grad(E)=29.210 E(BOND)=2131.936 E(ANGL)=1715.975 | | E(DIHE)=2883.763 E(IMPR)=326.728 E(VDW )=785.506 E(ELEC)=-21716.028 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=73.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.548 E(kin)=65.021 temperature=3.707 | | Etotal =152.327 grad(E)=0.332 E(BOND)=35.979 E(ANGL)=50.208 | | E(DIHE)=11.031 E(IMPR)=20.969 E(VDW )=41.343 E(ELEC)=96.239 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=7.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7717.189 E(kin)=6131.378 temperature=349.586 | | Etotal =-13848.566 grad(E)=29.403 E(BOND)=2102.153 E(ANGL)=1766.855 | | E(DIHE)=2870.471 E(IMPR)=322.439 E(VDW )=750.744 E(ELEC)=-21739.506 | | E(HARM)=0.000 E(CDIH)=12.408 E(NCS )=0.000 E(NOE )=65.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7676.279 E(kin)=6145.360 temperature=350.384 | | Etotal =-13821.638 grad(E)=29.122 E(BOND)=2117.799 E(ANGL)=1703.298 | | E(DIHE)=2898.140 E(IMPR)=332.240 E(VDW )=747.913 E(ELEC)=-21699.257 | | E(HARM)=0.000 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=67.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.050 E(kin)=37.080 temperature=2.114 | | Etotal =44.026 grad(E)=0.288 E(BOND)=24.711 E(ANGL)=34.772 | | E(DIHE)=11.555 E(IMPR)=12.504 E(VDW )=17.435 E(ELEC)=27.139 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=6.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7631.950 E(kin)=6164.765 temperature=351.490 | | Etotal =-13796.714 grad(E)=29.180 E(BOND)=2127.224 E(ANGL)=1711.750 | | E(DIHE)=2888.555 E(IMPR)=328.565 E(VDW )=772.975 E(ELEC)=-21710.437 | | E(HARM)=0.000 E(CDIH)=13.302 E(NCS )=0.000 E(NOE )=71.352 | | 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)=159.849 E(kin)=58.865 temperature=3.356 | | Etotal =128.163 grad(E)=0.320 E(BOND)=33.331 E(ANGL)=46.036 | | E(DIHE)=13.098 E(IMPR)=18.762 E(VDW )=39.432 E(ELEC)=80.514 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=7.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7798.315 E(kin)=6204.576 temperature=353.760 | | Etotal =-14002.891 grad(E)=28.855 E(BOND)=2068.581 E(ANGL)=1702.073 | | E(DIHE)=2889.427 E(IMPR)=314.094 E(VDW )=779.200 E(ELEC)=-21844.291 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=78.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7738.714 E(kin)=6149.514 temperature=350.620 | | Etotal =-13888.228 grad(E)=29.095 E(BOND)=2108.580 E(ANGL)=1693.606 | | E(DIHE)=2882.013 E(IMPR)=327.613 E(VDW )=780.349 E(ELEC)=-21764.763 | | E(HARM)=0.000 E(CDIH)=11.723 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 50 steps ----------------------- | E(kin)+E(total)=20.351 E(kin)=44.015 temperature=2.510 | | Etotal =53.569 grad(E)=0.323 E(BOND)=27.533 E(ANGL)=35.511 | | E(DIHE)=8.742 E(IMPR)=5.733 E(VDW )=24.894 E(ELEC)=41.297 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=3.001 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7658.641 E(kin)=6160.952 temperature=351.273 | | Etotal =-13819.593 grad(E)=29.159 E(BOND)=2122.563 E(ANGL)=1707.214 | | E(DIHE)=2886.920 E(IMPR)=328.327 E(VDW )=774.819 E(ELEC)=-21724.019 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=71.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.303 E(kin)=55.917 temperature=3.188 | | Etotal =120.859 grad(E)=0.323 E(BOND)=32.983 E(ANGL)=44.345 | | E(DIHE)=12.482 E(IMPR)=16.504 E(VDW )=36.487 E(ELEC)=76.431 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=7.082 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.01086 0.01314 -0.01738 ang. mom. [amu A/ps] : 85062.91423 38677.83264 101298.31281 kin. ener. [Kcal/mol] : 0.20834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8164.730 E(kin)=5699.798 temperature=324.979 | | Etotal =-13864.528 grad(E)=28.882 E(BOND)=2033.648 E(ANGL)=1749.732 | | E(DIHE)=2889.427 E(IMPR)=439.731 E(VDW )=779.200 E(ELEC)=-21844.291 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=78.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8535.136 E(kin)=5717.583 temperature=325.993 | | Etotal =-14252.719 grad(E)=28.198 E(BOND)=1999.034 E(ANGL)=1635.479 | | E(DIHE)=2893.472 E(IMPR)=322.459 E(VDW )=718.037 E(ELEC)=-21902.313 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=68.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8385.201 E(kin)=5745.935 temperature=327.610 | | Etotal =-14131.135 grad(E)=28.300 E(BOND)=2037.310 E(ANGL)=1619.409 | | E(DIHE)=2892.480 E(IMPR)=320.400 E(VDW )=712.144 E(ELEC)=-21799.836 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=76.306 | | 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)=102.110 E(kin)=40.730 temperature=2.322 | | Etotal =91.598 grad(E)=0.201 E(BOND)=36.053 E(ANGL)=35.074 | | E(DIHE)=10.008 E(IMPR)=30.930 E(VDW )=33.261 E(ELEC)=44.026 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=7.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8588.312 E(kin)=5711.864 temperature=325.667 | | Etotal =-14300.175 grad(E)=28.190 E(BOND)=2024.154 E(ANGL)=1607.968 | | E(DIHE)=2883.666 E(IMPR)=317.008 E(VDW )=819.582 E(ELEC)=-22026.194 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=60.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8588.250 E(kin)=5706.662 temperature=325.371 | | Etotal =-14294.912 grad(E)=28.061 E(BOND)=2012.970 E(ANGL)=1584.213 | | E(DIHE)=2892.416 E(IMPR)=322.345 E(VDW )=786.510 E(ELEC)=-21972.993 | | E(HARM)=0.000 E(CDIH)=12.413 E(NCS )=0.000 E(NOE )=67.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.471 E(kin)=30.934 temperature=1.764 | | Etotal =34.648 grad(E)=0.204 E(BOND)=29.503 E(ANGL)=23.760 | | E(DIHE)=7.393 E(IMPR)=9.538 E(VDW )=57.063 E(ELEC)=59.275 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=6.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8486.725 E(kin)=5726.298 temperature=326.490 | | Etotal =-14213.024 grad(E)=28.181 E(BOND)=2025.140 E(ANGL)=1601.811 | | E(DIHE)=2892.448 E(IMPR)=321.373 E(VDW )=749.327 E(ELEC)=-21886.415 | | E(HARM)=0.000 E(CDIH)=11.533 E(NCS )=0.000 E(NOE )=71.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.777 E(kin)=41.152 temperature=2.346 | | Etotal =107.243 grad(E)=0.235 E(BOND)=35.118 E(ANGL)=34.743 | | E(DIHE)=8.798 E(IMPR)=22.908 E(VDW )=59.698 E(ELEC)=101.103 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=8.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8792.738 E(kin)=5717.080 temperature=325.965 | | Etotal =-14509.818 grad(E)=27.807 E(BOND)=1972.995 E(ANGL)=1542.107 | | E(DIHE)=2871.364 E(IMPR)=302.866 E(VDW )=791.489 E(ELEC)=-22075.943 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=74.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8682.269 E(kin)=5725.126 temperature=326.424 | | Etotal =-14407.395 grad(E)=27.960 E(BOND)=2011.426 E(ANGL)=1582.395 | | E(DIHE)=2864.572 E(IMPR)=303.064 E(VDW )=815.299 E(ELEC)=-22074.269 | | E(HARM)=0.000 E(CDIH)=13.376 E(NCS )=0.000 E(NOE )=76.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.477 E(kin)=31.220 temperature=1.780 | | Etotal =65.114 grad(E)=0.208 E(BOND)=28.250 E(ANGL)=34.603 | | E(DIHE)=7.504 E(IMPR)=10.864 E(VDW )=24.021 E(ELEC)=30.742 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=6.546 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8551.907 E(kin)=5725.908 temperature=326.468 | | Etotal =-14277.814 grad(E)=28.107 E(BOND)=2020.569 E(ANGL)=1595.339 | | E(DIHE)=2883.156 E(IMPR)=315.270 E(VDW )=771.318 E(ELEC)=-21949.033 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=73.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.411 E(kin)=38.134 temperature=2.174 | | Etotal =132.198 grad(E)=0.249 E(BOND)=33.615 E(ANGL)=35.883 | | E(DIHE)=15.590 E(IMPR)=21.533 E(VDW )=59.459 E(ELEC)=122.358 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=8.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8756.025 E(kin)=5730.696 temperature=326.741 | | Etotal =-14486.721 grad(E)=27.608 E(BOND)=1991.305 E(ANGL)=1551.392 | | E(DIHE)=2862.133 E(IMPR)=307.469 E(VDW )=885.731 E(ELEC)=-22166.751 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=74.663 | | 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)=-8765.009 E(kin)=5695.024 temperature=324.707 | | Etotal =-14460.033 grad(E)=27.890 E(BOND)=2001.899 E(ANGL)=1578.824 | | E(DIHE)=2869.352 E(IMPR)=304.240 E(VDW )=878.099 E(ELEC)=-22169.182 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=65.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.872 E(kin)=28.980 temperature=1.652 | | Etotal =33.301 grad(E)=0.255 E(BOND)=24.276 E(ANGL)=24.112 | | E(DIHE)=7.226 E(IMPR)=6.488 E(VDW )=39.569 E(ELEC)=30.597 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=6.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8605.182 E(kin)=5718.187 temperature=326.028 | | Etotal =-14323.369 grad(E)=28.053 E(BOND)=2015.901 E(ANGL)=1591.210 | | E(DIHE)=2879.705 E(IMPR)=312.512 E(VDW )=798.013 E(ELEC)=-22004.070 | | E(HARM)=0.000 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=71.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.660 E(kin)=38.464 temperature=2.193 | | Etotal =140.036 grad(E)=0.268 E(BOND)=32.560 E(ANGL)=34.091 | | E(DIHE)=15.201 E(IMPR)=19.521 E(VDW )=71.978 E(ELEC)=143.353 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=8.605 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.01908 0.00592 0.01232 ang. mom. [amu A/ps] : -15840.35106 93250.58437-296040.53908 kin. ener. [Kcal/mol] : 0.19367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9091.297 E(kin)=5259.732 temperature=299.889 | | Etotal =-14351.029 grad(E)=27.717 E(BOND)=1960.816 E(ANGL)=1597.020 | | E(DIHE)=2862.133 E(IMPR)=428.022 E(VDW )=885.731 E(ELEC)=-22166.751 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=74.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9606.721 E(kin)=5286.037 temperature=301.388 | | Etotal =-14892.758 grad(E)=26.787 E(BOND)=1880.058 E(ANGL)=1457.399 | | E(DIHE)=2867.778 E(IMPR)=317.937 E(VDW )=779.342 E(ELEC)=-22275.597 | | E(HARM)=0.000 E(CDIH)=8.864 E(NCS )=0.000 E(NOE )=71.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9392.326 E(kin)=5324.994 temperature=303.610 | | Etotal =-14717.319 grad(E)=26.990 E(BOND)=1917.264 E(ANGL)=1486.380 | | E(DIHE)=2870.828 E(IMPR)=314.053 E(VDW )=869.970 E(ELEC)=-22260.178 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=74.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.654 E(kin)=42.713 temperature=2.435 | | Etotal =138.737 grad(E)=0.257 E(BOND)=49.397 E(ANGL)=36.862 | | E(DIHE)=6.604 E(IMPR)=25.837 E(VDW )=42.853 E(ELEC)=36.170 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=5.713 | | 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 748960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9717.600 E(kin)=5227.065 temperature=298.026 | | Etotal =-14944.665 grad(E)=26.839 E(BOND)=1925.621 E(ANGL)=1466.914 | | E(DIHE)=2867.730 E(IMPR)=297.968 E(VDW )=843.503 E(ELEC)=-22437.807 | | E(HARM)=0.000 E(CDIH)=13.704 E(NCS )=0.000 E(NOE )=77.702 | | 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)=-9682.242 E(kin)=5274.757 temperature=300.745 | | Etotal =-14957.000 grad(E)=26.642 E(BOND)=1891.050 E(ANGL)=1445.495 | | E(DIHE)=2868.788 E(IMPR)=294.066 E(VDW )=837.033 E(ELEC)=-22379.984 | | E(HARM)=0.000 E(CDIH)=13.428 E(NCS )=0.000 E(NOE )=73.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.623 E(kin)=34.544 temperature=1.970 | | Etotal =40.081 grad(E)=0.157 E(BOND)=33.133 E(ANGL)=26.185 | | E(DIHE)=5.009 E(IMPR)=12.454 E(VDW )=23.300 E(ELEC)=48.414 | | E(HARM)=0.000 E(CDIH)=2.798 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 100 steps ----------------------------- | E(kin)+E(total)=-9537.284 E(kin)=5299.875 temperature=302.178 | | Etotal =-14837.160 grad(E)=26.816 E(BOND)=1904.157 E(ANGL)=1465.938 | | E(DIHE)=2869.808 E(IMPR)=304.060 E(VDW )=853.501 E(ELEC)=-22320.081 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=73.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.131 E(kin)=46.258 temperature=2.637 | | Etotal =157.445 grad(E)=0.275 E(BOND)=44.054 E(ANGL)=37.949 | | E(DIHE)=5.949 E(IMPR)=22.610 E(VDW )=38.221 E(ELEC)=73.583 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=5.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9763.322 E(kin)=5321.107 temperature=303.388 | | Etotal =-15084.430 grad(E)=26.408 E(BOND)=1928.737 E(ANGL)=1462.271 | | E(DIHE)=2863.344 E(IMPR)=289.663 E(VDW )=877.210 E(ELEC)=-22585.202 | | E(HARM)=0.000 E(CDIH)=10.154 E(NCS )=0.000 E(NOE )=69.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9730.381 E(kin)=5268.646 temperature=300.397 | | Etotal =-14999.027 grad(E)=26.606 E(BOND)=1893.263 E(ANGL)=1442.277 | | E(DIHE)=2869.611 E(IMPR)=296.937 E(VDW )=875.920 E(ELEC)=-22464.759 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=74.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.893 E(kin)=33.924 temperature=1.934 | | Etotal =43.483 grad(E)=0.199 E(BOND)=43.695 E(ANGL)=20.188 | | E(DIHE)=5.336 E(IMPR)=7.273 E(VDW )=15.272 E(ELEC)=44.213 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=8.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9601.650 E(kin)=5289.466 temperature=301.584 | | Etotal =-14891.115 grad(E)=26.746 E(BOND)=1900.526 E(ANGL)=1458.051 | | E(DIHE)=2869.743 E(IMPR)=301.686 E(VDW )=860.974 E(ELEC)=-22368.307 | | E(HARM)=0.000 E(CDIH)=12.284 E(NCS )=0.000 E(NOE )=73.929 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.691 E(kin)=45.021 temperature=2.567 | | Etotal =151.587 grad(E)=0.271 E(BOND)=44.234 E(ANGL)=34.933 | | E(DIHE)=5.753 E(IMPR)=19.228 E(VDW )=34.108 E(ELEC)=94.407 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9907.660 E(kin)=5351.990 temperature=305.149 | | Etotal =-15259.650 grad(E)=26.109 E(BOND)=1882.861 E(ANGL)=1388.897 | | E(DIHE)=2870.900 E(IMPR)=287.386 E(VDW )=922.576 E(ELEC)=-22694.165 | | E(HARM)=0.000 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=68.863 | | 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)=-9852.969 E(kin)=5280.652 temperature=301.081 | | Etotal =-15133.621 grad(E)=26.480 E(BOND)=1881.146 E(ANGL)=1434.805 | | E(DIHE)=2861.925 E(IMPR)=286.916 E(VDW )=893.515 E(ELEC)=-22576.597 | | E(HARM)=0.000 E(CDIH)=11.049 E(NCS )=0.000 E(NOE )=73.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.967 E(kin)=37.466 temperature=2.136 | | Etotal =42.078 grad(E)=0.151 E(BOND)=39.407 E(ANGL)=28.204 | | E(DIHE)=6.077 E(IMPR)=18.336 E(VDW )=18.146 E(ELEC)=44.007 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=4.222 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9664.480 E(kin)=5287.262 temperature=301.458 | | Etotal =-14951.742 grad(E)=26.680 E(BOND)=1895.681 E(ANGL)=1452.239 | | E(DIHE)=2867.788 E(IMPR)=297.993 E(VDW )=869.109 E(ELEC)=-22420.380 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=73.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.664 E(kin)=43.424 temperature=2.476 | | Etotal =169.420 grad(E)=0.272 E(BOND)=43.888 E(ANGL)=34.863 | | E(DIHE)=6.746 E(IMPR)=20.056 E(VDW )=33.961 E(ELEC)=123.707 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=5.905 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.03299 0.01640 0.03062 ang. mom. [amu A/ps] : 119476.60096 194945.29032 19933.09254 kin. ener. [Kcal/mol] : 0.80693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10357.768 E(kin)=4795.772 temperature=273.436 | | Etotal =-15153.540 grad(E)=26.332 E(BOND)=1855.803 E(ANGL)=1430.020 | | E(DIHE)=2870.900 E(IMPR)=379.431 E(VDW )=922.576 E(ELEC)=-22694.165 | | E(HARM)=0.000 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=68.863 | | 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 756226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10756.208 E(kin)=4847.377 temperature=276.378 | | Etotal =-15603.585 grad(E)=25.741 E(BOND)=1823.653 E(ANGL)=1337.981 | | E(DIHE)=2885.135 E(IMPR)=247.510 E(VDW )=889.893 E(ELEC)=-22881.471 | | E(HARM)=0.000 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=79.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10586.613 E(kin)=4873.514 temperature=277.868 | | Etotal =-15460.128 grad(E)=25.859 E(BOND)=1820.326 E(ANGL)=1370.667 | | E(DIHE)=2870.860 E(IMPR)=273.352 E(VDW )=874.655 E(ELEC)=-22754.510 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=73.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.081 E(kin)=39.588 temperature=2.257 | | Etotal =131.248 grad(E)=0.277 E(BOND)=42.275 E(ANGL)=32.107 | | E(DIHE)=6.215 E(IMPR)=20.426 E(VDW )=14.248 E(ELEC)=67.367 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10853.935 E(kin)=4844.880 temperature=276.235 | | Etotal =-15698.815 grad(E)=25.735 E(BOND)=1859.873 E(ANGL)=1318.248 | | E(DIHE)=2871.390 E(IMPR)=264.976 E(VDW )=967.284 E(ELEC)=-23067.240 | | E(HARM)=0.000 E(CDIH)=10.570 E(NCS )=0.000 E(NOE )=76.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10807.614 E(kin)=4835.581 temperature=275.705 | | Etotal =-15643.195 grad(E)=25.559 E(BOND)=1801.835 E(ANGL)=1346.720 | | E(DIHE)=2875.399 E(IMPR)=273.747 E(VDW )=934.227 E(ELEC)=-22958.550 | | E(HARM)=0.000 E(CDIH)=10.921 E(NCS )=0.000 E(NOE )=72.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.533 E(kin)=30.357 temperature=1.731 | | Etotal =42.990 grad(E)=0.245 E(BOND)=44.297 E(ANGL)=25.754 | | E(DIHE)=5.933 E(IMPR)=11.229 E(VDW )=28.130 E(ELEC)=62.339 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=5.864 | | 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)=-10697.114 E(kin)=4854.548 temperature=276.787 | | Etotal =-15551.661 grad(E)=25.709 E(BOND)=1811.080 E(ANGL)=1358.694 | | E(DIHE)=2873.129 E(IMPR)=273.549 E(VDW )=904.441 E(ELEC)=-22856.530 | | E(HARM)=0.000 E(CDIH)=11.145 E(NCS )=0.000 E(NOE )=72.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.296 E(kin)=40.051 temperature=2.284 | | Etotal =133.849 grad(E)=0.301 E(BOND)=44.274 E(ANGL)=31.471 | | E(DIHE)=6.486 E(IMPR)=16.483 E(VDW )=37.207 E(ELEC)=120.914 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=6.352 | | 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 758102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10861.382 E(kin)=4815.378 temperature=274.553 | | Etotal =-15676.760 grad(E)=25.391 E(BOND)=1822.296 E(ANGL)=1326.067 | | E(DIHE)=2864.374 E(IMPR)=268.109 E(VDW )=1001.834 E(ELEC)=-23046.432 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=80.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10873.319 E(kin)=4822.432 temperature=274.956 | | Etotal =-15695.751 grad(E)=25.449 E(BOND)=1788.433 E(ANGL)=1342.780 | | E(DIHE)=2872.445 E(IMPR)=265.293 E(VDW )=967.855 E(ELEC)=-23014.458 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=71.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.378 E(kin)=27.740 temperature=1.582 | | Etotal =28.840 grad(E)=0.249 E(BOND)=42.412 E(ANGL)=23.502 | | E(DIHE)=5.861 E(IMPR)=7.587 E(VDW )=21.156 E(ELEC)=40.667 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=5.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10755.849 E(kin)=4843.842 temperature=276.176 | | Etotal =-15599.691 grad(E)=25.622 E(BOND)=1803.531 E(ANGL)=1353.389 | | E(DIHE)=2872.901 E(IMPR)=270.797 E(VDW )=925.579 E(ELEC)=-22909.173 | | E(HARM)=0.000 E(CDIH)=11.039 E(NCS )=0.000 E(NOE )=72.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.556 E(kin)=39.435 temperature=2.248 | | Etotal =129.748 grad(E)=0.310 E(BOND)=44.949 E(ANGL)=30.011 | | E(DIHE)=6.293 E(IMPR)=14.679 E(VDW )=44.337 E(ELEC)=125.860 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=6.151 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11003.936 E(kin)=4861.693 temperature=277.194 | | Etotal =-15865.629 grad(E)=25.004 E(BOND)=1762.256 E(ANGL)=1280.734 | | E(DIHE)=2881.114 E(IMPR)=275.202 E(VDW )=1038.174 E(ELEC)=-23181.361 | | E(HARM)=0.000 E(CDIH)=12.113 E(NCS )=0.000 E(NOE )=66.138 | | 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)=-10930.848 E(kin)=4841.745 temperature=276.057 | | Etotal =-15772.593 grad(E)=25.363 E(BOND)=1784.892 E(ANGL)=1325.476 | | E(DIHE)=2883.180 E(IMPR)=267.696 E(VDW )=1013.658 E(ELEC)=-23128.982 | | E(HARM)=0.000 E(CDIH)=9.291 E(NCS )=0.000 E(NOE )=72.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.324 E(kin)=21.446 temperature=1.223 | | Etotal =46.990 grad(E)=0.179 E(BOND)=46.945 E(ANGL)=22.639 | | E(DIHE)=11.477 E(IMPR)=10.529 E(VDW )=15.131 E(ELEC)=67.862 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=8.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10799.599 E(kin)=4843.318 temperature=276.146 | | Etotal =-15642.917 grad(E)=25.557 E(BOND)=1798.871 E(ANGL)=1346.411 | | E(DIHE)=2875.471 E(IMPR)=270.022 E(VDW )=947.599 E(ELEC)=-22964.125 | | E(HARM)=0.000 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=72.232 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.065 E(kin)=35.807 temperature=2.042 | | Etotal =137.052 grad(E)=0.305 E(BOND)=46.167 E(ANGL)=30.818 | | E(DIHE)=9.080 E(IMPR)=13.825 E(VDW )=54.646 E(ELEC)=148.631 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=6.742 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.03187 0.02511 -0.03309 ang. mom. [amu A/ps] : 53842.49778 -39954.87073 -29820.09394 kin. ener. [Kcal/mol] : 0.96390 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11371.038 E(kin)=4390.920 temperature=250.353 | | Etotal =-15761.958 grad(E)=25.333 E(BOND)=1735.826 E(ANGL)=1320.771 | | E(DIHE)=2881.114 E(IMPR)=365.267 E(VDW )=1038.174 E(ELEC)=-23181.361 | | E(HARM)=0.000 E(CDIH)=12.113 E(NCS )=0.000 E(NOE )=66.138 | | 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 761987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11867.015 E(kin)=4395.024 temperature=250.587 | | Etotal =-16262.039 grad(E)=24.443 E(BOND)=1683.919 E(ANGL)=1235.863 | | E(DIHE)=2876.594 E(IMPR)=258.369 E(VDW )=1011.052 E(ELEC)=-23413.813 | | E(HARM)=0.000 E(CDIH)=8.784 E(NCS )=0.000 E(NOE )=77.192 | | 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)=-11640.955 E(kin)=4445.057 temperature=253.439 | | Etotal =-16086.011 grad(E)=24.862 E(BOND)=1717.261 E(ANGL)=1253.808 | | E(DIHE)=2886.991 E(IMPR)=274.485 E(VDW )=999.147 E(ELEC)=-23301.020 | | E(HARM)=0.000 E(CDIH)=10.400 E(NCS )=0.000 E(NOE )=72.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.612 E(kin)=31.572 temperature=1.800 | | Etotal =147.015 grad(E)=0.282 E(BOND)=41.607 E(ANGL)=28.238 | | E(DIHE)=6.985 E(IMPR)=26.687 E(VDW )=17.630 E(ELEC)=75.442 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=7.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11908.076 E(kin)=4399.688 temperature=250.852 | | Etotal =-16307.764 grad(E)=24.807 E(BOND)=1765.409 E(ANGL)=1176.876 | | E(DIHE)=2869.012 E(IMPR)=253.967 E(VDW )=1020.416 E(ELEC)=-23478.045 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=75.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11905.500 E(kin)=4390.985 temperature=250.356 | | Etotal =-16296.485 grad(E)=24.523 E(BOND)=1693.114 E(ANGL)=1222.678 | | E(DIHE)=2870.826 E(IMPR)=267.095 E(VDW )=1036.499 E(ELEC)=-23463.323 | | E(HARM)=0.000 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=66.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.121 E(kin)=26.498 temperature=1.511 | | Etotal =31.697 grad(E)=0.143 E(BOND)=33.340 E(ANGL)=21.189 | | E(DIHE)=5.685 E(IMPR)=10.317 E(VDW )=21.169 E(ELEC)=37.639 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=5.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11773.227 E(kin)=4418.021 temperature=251.898 | | Etotal =-16191.248 grad(E)=24.693 E(BOND)=1705.187 E(ANGL)=1238.243 | | E(DIHE)=2878.908 E(IMPR)=270.790 E(VDW )=1017.823 E(ELEC)=-23382.172 | | E(HARM)=0.000 E(CDIH)=10.095 E(NCS )=0.000 E(NOE )=69.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.422 E(kin)=39.754 temperature=2.267 | | Etotal =149.612 grad(E)=0.281 E(BOND)=39.587 E(ANGL)=29.418 | | E(DIHE)=10.290 E(IMPR)=20.566 E(VDW )=26.987 E(ELEC)=100.696 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=7.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11994.116 E(kin)=4394.349 temperature=250.548 | | Etotal =-16388.465 grad(E)=24.146 E(BOND)=1675.169 E(ANGL)=1202.852 | | E(DIHE)=2860.987 E(IMPR)=251.616 E(VDW )=1092.141 E(ELEC)=-23568.287 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=88.315 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11960.497 E(kin)=4393.937 temperature=250.525 | | Etotal =-16354.434 grad(E)=24.448 E(BOND)=1686.400 E(ANGL)=1213.856 | | E(DIHE)=2867.327 E(IMPR)=264.885 E(VDW )=1049.088 E(ELEC)=-23518.730 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=71.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.611 E(kin)=22.688 temperature=1.294 | | Etotal =32.741 grad(E)=0.167 E(BOND)=31.914 E(ANGL)=17.003 | | E(DIHE)=7.243 E(IMPR)=11.254 E(VDW )=31.028 E(ELEC)=47.499 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=7.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11835.651 E(kin)=4409.993 temperature=251.440 | | Etotal =-16245.644 grad(E)=24.611 E(BOND)=1698.925 E(ANGL)=1230.114 | | E(DIHE)=2875.048 E(IMPR)=268.822 E(VDW )=1028.245 E(ELEC)=-23427.691 | | E(HARM)=0.000 E(CDIH)=10.400 E(NCS )=0.000 E(NOE )=70.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.623 E(kin)=36.798 temperature=2.098 | | Etotal =145.594 grad(E)=0.274 E(BOND)=38.245 E(ANGL)=28.381 | | E(DIHE)=10.857 E(IMPR)=18.220 E(VDW )=31.994 E(ELEC)=107.962 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=7.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12025.148 E(kin)=4414.401 temperature=251.691 | | Etotal =-16439.550 grad(E)=24.317 E(BOND)=1704.359 E(ANGL)=1223.761 | | E(DIHE)=2859.776 E(IMPR)=246.200 E(VDW )=1082.204 E(ELEC)=-23636.221 | | E(HARM)=0.000 E(CDIH)=13.390 E(NCS )=0.000 E(NOE )=66.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11996.888 E(kin)=4389.733 temperature=250.285 | | Etotal =-16386.621 grad(E)=24.414 E(BOND)=1692.734 E(ANGL)=1208.004 | | E(DIHE)=2864.396 E(IMPR)=267.848 E(VDW )=1067.345 E(ELEC)=-23572.554 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=74.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.393 E(kin)=17.941 temperature=1.023 | | Etotal =23.298 grad(E)=0.111 E(BOND)=31.626 E(ANGL)=9.939 | | E(DIHE)=5.451 E(IMPR)=15.553 E(VDW )=13.769 E(ELEC)=43.482 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=5.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11875.960 E(kin)=4404.928 temperature=251.151 | | Etotal =-16280.888 grad(E)=24.562 E(BOND)=1697.377 E(ANGL)=1224.587 | | E(DIHE)=2872.385 E(IMPR)=268.578 E(VDW )=1038.020 E(ELEC)=-23463.907 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=71.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.184 E(kin)=34.249 temperature=1.953 | | Etotal =140.571 grad(E)=0.258 E(BOND)=36.800 E(ANGL)=26.842 | | E(DIHE)=10.822 E(IMPR)=17.596 E(VDW )=33.193 E(ELEC)=114.670 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=7.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.00970 -0.00664 -0.02739 ang. mom. [amu A/ps] : 1251.89268 60542.82253-159678.69743 kin. ener. [Kcal/mol] : 0.31242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12498.830 E(kin)=3845.639 temperature=219.263 | | Etotal =-16344.469 grad(E)=24.950 E(BOND)=1679.063 E(ANGL)=1264.603 | | E(DIHE)=2859.776 E(IMPR)=325.735 E(VDW )=1082.204 E(ELEC)=-23636.221 | | E(HARM)=0.000 E(CDIH)=13.390 E(NCS )=0.000 E(NOE )=66.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12816.965 E(kin)=3953.253 temperature=225.399 | | Etotal =-16770.218 grad(E)=24.043 E(BOND)=1628.627 E(ANGL)=1145.634 | | E(DIHE)=2867.174 E(IMPR)=254.327 E(VDW )=1011.187 E(ELEC)=-23759.546 | | E(HARM)=0.000 E(CDIH)=9.581 E(NCS )=0.000 E(NOE )=72.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12698.650 E(kin)=3987.035 temperature=227.325 | | Etotal =-16685.685 grad(E)=23.983 E(BOND)=1608.456 E(ANGL)=1148.865 | | E(DIHE)=2869.240 E(IMPR)=264.435 E(VDW )=1016.218 E(ELEC)=-23674.759 | | E(HARM)=0.000 E(CDIH)=10.312 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 50 steps ----------------------- | E(kin)+E(total)=115.741 E(kin)=37.781 temperature=2.154 | | Etotal =103.496 grad(E)=0.310 E(BOND)=40.184 E(ANGL)=27.243 | | E(DIHE)=5.828 E(IMPR)=12.822 E(VDW )=18.136 E(ELEC)=51.863 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12947.750 E(kin)=3907.300 temperature=222.778 | | Etotal =-16855.051 grad(E)=23.788 E(BOND)=1654.147 E(ANGL)=1128.220 | | E(DIHE)=2851.999 E(IMPR)=234.931 E(VDW )=1155.834 E(ELEC)=-23971.154 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=83.792 | | 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)=-12925.377 E(kin)=3960.990 temperature=225.840 | | Etotal =-16886.367 grad(E)=23.632 E(BOND)=1587.258 E(ANGL)=1103.469 | | E(DIHE)=2864.070 E(IMPR)=247.062 E(VDW )=1070.302 E(ELEC)=-23841.432 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=73.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.044 E(kin)=29.788 temperature=1.698 | | Etotal =39.226 grad(E)=0.205 E(BOND)=31.746 E(ANGL)=23.263 | | E(DIHE)=7.909 E(IMPR)=9.018 E(VDW )=44.871 E(ELEC)=62.575 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=4.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12812.014 E(kin)=3974.012 temperature=226.582 | | Etotal =-16786.026 grad(E)=23.807 E(BOND)=1597.857 E(ANGL)=1126.167 | | E(DIHE)=2866.655 E(IMPR)=255.748 E(VDW )=1043.260 E(ELEC)=-23758.095 | | E(HARM)=0.000 E(CDIH)=9.746 E(NCS )=0.000 E(NOE )=72.636 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.559 E(kin)=36.428 temperature=2.077 | | Etotal =127.253 grad(E)=0.316 E(BOND)=37.731 E(ANGL)=34.013 | | E(DIHE)=7.412 E(IMPR)=14.082 E(VDW )=43.617 E(ELEC)=101.231 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=4.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12954.988 E(kin)=3991.888 temperature=227.601 | | Etotal =-16946.876 grad(E)=23.345 E(BOND)=1604.211 E(ANGL)=1096.933 | | E(DIHE)=2867.969 E(IMPR)=238.941 E(VDW )=1144.583 E(ELEC)=-23976.564 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=67.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12942.349 E(kin)=3948.967 temperature=225.154 | | Etotal =-16891.316 grad(E)=23.556 E(BOND)=1593.463 E(ANGL)=1123.552 | | E(DIHE)=2861.620 E(IMPR)=248.589 E(VDW )=1163.950 E(ELEC)=-23962.660 | | E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=69.888 | | 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)=9.899 E(kin)=30.448 temperature=1.736 | | Etotal =32.083 grad(E)=0.268 E(BOND)=29.907 E(ANGL)=19.955 | | E(DIHE)=4.618 E(IMPR)=8.413 E(VDW )=12.074 E(ELEC)=29.284 | | E(HARM)=0.000 E(CDIH)=1.952 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12855.459 E(kin)=3965.664 temperature=226.106 | | Etotal =-16821.122 grad(E)=23.724 E(BOND)=1596.392 E(ANGL)=1125.295 | | E(DIHE)=2864.977 E(IMPR)=253.362 E(VDW )=1083.490 E(ELEC)=-23826.284 | | E(HARM)=0.000 E(CDIH)=9.924 E(NCS )=0.000 E(NOE )=71.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.466 E(kin)=36.511 temperature=2.082 | | Etotal =116.629 grad(E)=0.323 E(BOND)=35.377 E(ANGL)=30.091 | | E(DIHE)=7.026 E(IMPR)=12.930 E(VDW )=67.482 E(ELEC)=128.129 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=4.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13007.336 E(kin)=3953.509 temperature=225.413 | | Etotal =-16960.845 grad(E)=23.388 E(BOND)=1603.862 E(ANGL)=1113.306 | | E(DIHE)=2879.495 E(IMPR)=243.771 E(VDW )=1139.186 E(ELEC)=-24016.585 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=66.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12988.964 E(kin)=3951.807 temperature=225.316 | | Etotal =-16940.771 grad(E)=23.492 E(BOND)=1580.000 E(ANGL)=1112.097 | | E(DIHE)=2872.394 E(IMPR)=243.708 E(VDW )=1084.662 E(ELEC)=-23917.442 | | E(HARM)=0.000 E(CDIH)=11.363 E(NCS )=0.000 E(NOE )=72.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.236 E(kin)=23.590 temperature=1.345 | | Etotal =27.114 grad(E)=0.157 E(BOND)=36.379 E(ANGL)=16.766 | | E(DIHE)=6.231 E(IMPR)=9.187 E(VDW )=31.875 E(ELEC)=56.199 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=4.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12888.835 E(kin)=3962.200 temperature=225.909 | | Etotal =-16851.035 grad(E)=23.666 E(BOND)=1592.294 E(ANGL)=1121.996 | | E(DIHE)=2866.831 E(IMPR)=250.948 E(VDW )=1083.783 E(ELEC)=-23849.073 | | E(HARM)=0.000 E(CDIH)=10.284 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 200 steps ----------------------- | E(kin)+E(total)=128.784 E(kin)=34.277 temperature=1.954 | | Etotal =114.323 grad(E)=0.308 E(BOND)=36.330 E(ANGL)=27.965 | | E(DIHE)=7.553 E(IMPR)=12.805 E(VDW )=60.577 E(ELEC)=121.080 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=4.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.00067 0.00700 0.02734 ang. mom. [amu A/ps] : 79419.04442 141391.04476-176599.49231 kin. ener. [Kcal/mol] : 0.28027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13383.519 E(kin)=3541.419 temperature=201.917 | | Etotal =-16924.938 grad(E)=23.530 E(BOND)=1580.215 E(ANGL)=1152.846 | | E(DIHE)=2879.495 E(IMPR)=263.785 E(VDW )=1139.186 E(ELEC)=-24016.585 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=66.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13850.058 E(kin)=3535.940 temperature=201.605 | | Etotal =-17385.998 grad(E)=22.314 E(BOND)=1528.902 E(ANGL)=1033.394 | | E(DIHE)=2854.165 E(IMPR)=217.563 E(VDW )=1185.604 E(ELEC)=-24281.558 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=69.541 | | 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)=-13675.503 E(kin)=3563.938 temperature=203.201 | | Etotal =-17239.441 grad(E)=22.759 E(BOND)=1525.194 E(ANGL)=1058.046 | | E(DIHE)=2867.587 E(IMPR)=234.091 E(VDW )=1098.788 E(ELEC)=-24103.961 | | E(HARM)=0.000 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=70.647 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.241 E(kin)=33.265 temperature=1.897 | | Etotal =111.201 grad(E)=0.255 E(BOND)=33.788 E(ANGL)=28.584 | | E(DIHE)=8.100 E(IMPR)=11.927 E(VDW )=46.621 E(ELEC)=95.888 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=5.779 | | 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 771964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13999.757 E(kin)=3505.153 temperature=199.850 | | Etotal =-17504.910 grad(E)=22.468 E(BOND)=1550.173 E(ANGL)=1034.209 | | E(DIHE)=2851.686 E(IMPR)=223.096 E(VDW )=1208.861 E(ELEC)=-24457.913 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=76.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13921.630 E(kin)=3526.661 temperature=201.076 | | Etotal =-17448.291 grad(E)=22.338 E(BOND)=1502.670 E(ANGL)=1020.155 | | E(DIHE)=2860.054 E(IMPR)=230.359 E(VDW )=1232.728 E(ELEC)=-24371.787 | | E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=67.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.617 E(kin)=22.823 temperature=1.301 | | Etotal =51.727 grad(E)=0.219 E(BOND)=34.987 E(ANGL)=16.835 | | E(DIHE)=5.099 E(IMPR)=6.942 E(VDW )=24.987 E(ELEC)=64.277 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=5.340 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13798.566 E(kin)=3545.300 temperature=202.139 | | Etotal =-17343.866 grad(E)=22.549 E(BOND)=1513.932 E(ANGL)=1039.101 | | E(DIHE)=2863.820 E(IMPR)=232.225 E(VDW )=1165.758 E(ELEC)=-24237.874 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=68.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.580 E(kin)=34.075 temperature=1.943 | | Etotal =135.739 grad(E)=0.317 E(BOND)=36.190 E(ANGL)=30.152 | | E(DIHE)=7.746 E(IMPR)=9.935 E(VDW )=76.706 E(ELEC)=156.830 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14038.977 E(kin)=3488.836 temperature=198.919 | | Etotal =-17527.813 grad(E)=22.361 E(BOND)=1513.006 E(ANGL)=1030.174 | | E(DIHE)=2853.106 E(IMPR)=226.306 E(VDW )=1294.741 E(ELEC)=-24525.483 | | E(HARM)=0.000 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=70.876 | | 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)=-14016.968 E(kin)=3511.983 temperature=200.239 | | Etotal =-17528.950 grad(E)=22.192 E(BOND)=1485.078 E(ANGL)=1013.704 | | E(DIHE)=2854.737 E(IMPR)=220.665 E(VDW )=1254.162 E(ELEC)=-24439.742 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=73.242 | | 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)=12.125 E(kin)=20.085 temperature=1.145 | | Etotal =24.540 grad(E)=0.236 E(BOND)=35.843 E(ANGL)=20.436 | | E(DIHE)=5.826 E(IMPR)=8.976 E(VDW )=32.325 E(ELEC)=54.332 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=7.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13871.367 E(kin)=3534.194 temperature=201.505 | | Etotal =-17405.561 grad(E)=22.430 E(BOND)=1504.314 E(ANGL)=1030.635 | | E(DIHE)=2860.793 E(IMPR)=228.372 E(VDW )=1195.226 E(ELEC)=-24305.164 | | E(HARM)=0.000 E(CDIH)=9.920 E(NCS )=0.000 E(NOE )=70.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.211 E(kin)=33.988 temperature=1.938 | | Etotal =141.763 grad(E)=0.337 E(BOND)=38.554 E(ANGL)=29.810 | | E(DIHE)=8.345 E(IMPR)=11.061 E(VDW )=77.509 E(ELEC)=162.594 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=6.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14066.283 E(kin)=3478.746 temperature=198.344 | | Etotal =-17545.029 grad(E)=22.493 E(BOND)=1528.504 E(ANGL)=1012.363 | | E(DIHE)=2853.917 E(IMPR)=230.912 E(VDW )=1283.847 E(ELEC)=-24543.899 | | E(HARM)=0.000 E(CDIH)=12.446 E(NCS )=0.000 E(NOE )=76.882 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14075.018 E(kin)=3511.441 temperature=200.208 | | Etotal =-17586.459 grad(E)=22.128 E(BOND)=1491.964 E(ANGL)=1009.440 | | E(DIHE)=2855.600 E(IMPR)=220.351 E(VDW )=1269.447 E(ELEC)=-24511.037 | | E(HARM)=0.000 E(CDIH)=10.402 E(NCS )=0.000 E(NOE )=67.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.559 E(kin)=21.837 temperature=1.245 | | Etotal =23.950 grad(E)=0.231 E(BOND)=31.270 E(ANGL)=19.102 | | E(DIHE)=3.867 E(IMPR)=7.158 E(VDW )=7.533 E(ELEC)=28.382 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13922.279 E(kin)=3528.506 temperature=201.181 | | Etotal =-17450.785 grad(E)=22.354 E(BOND)=1501.227 E(ANGL)=1025.336 | | E(DIHE)=2859.494 E(IMPR)=226.366 E(VDW )=1213.781 E(ELEC)=-24356.632 | | E(HARM)=0.000 E(CDIH)=10.041 E(NCS )=0.000 E(NOE )=69.601 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.010 E(kin)=32.904 temperature=1.876 | | Etotal =146.122 grad(E)=0.340 E(BOND)=37.254 E(ANGL)=29.016 | | E(DIHE)=7.812 E(IMPR)=10.800 E(VDW )=74.517 E(ELEC)=167.260 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=6.267 | | 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] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.02000 0.01137 0.00133 ang. mom. [amu A/ps] : 81518.90492 38704.18860-184367.56558 kin. ener. [Kcal/mol] : 0.18672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14444.573 E(kin)=3076.308 temperature=175.399 | | Etotal =-17520.880 grad(E)=22.545 E(BOND)=1506.441 E(ANGL)=1046.726 | | E(DIHE)=2853.917 E(IMPR)=242.760 E(VDW )=1283.847 E(ELEC)=-24543.899 | | E(HARM)=0.000 E(CDIH)=12.446 E(NCS )=0.000 E(NOE )=76.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14946.700 E(kin)=3088.071 temperature=176.069 | | Etotal =-18034.771 grad(E)=21.263 E(BOND)=1443.756 E(ANGL)=910.788 | | E(DIHE)=2854.813 E(IMPR)=218.072 E(VDW )=1319.515 E(ELEC)=-24868.689 | | E(HARM)=0.000 E(CDIH)=9.038 E(NCS )=0.000 E(NOE )=77.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14764.099 E(kin)=3130.456 temperature=178.486 | | Etotal =-17894.555 grad(E)=21.584 E(BOND)=1426.171 E(ANGL)=962.325 | | E(DIHE)=2853.169 E(IMPR)=209.466 E(VDW )=1287.872 E(ELEC)=-24713.903 | | E(HARM)=0.000 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=71.176 | | 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)=157.566 E(kin)=37.755 temperature=2.153 | | Etotal =130.345 grad(E)=0.316 E(BOND)=37.255 E(ANGL)=29.264 | | E(DIHE)=5.244 E(IMPR)=9.202 E(VDW )=15.391 E(ELEC)=109.285 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=4.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15037.079 E(kin)=3084.427 temperature=175.862 | | Etotal =-18121.506 grad(E)=21.057 E(BOND)=1437.442 E(ANGL)=914.188 | | E(DIHE)=2867.991 E(IMPR)=205.243 E(VDW )=1323.230 E(ELEC)=-24948.533 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=70.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15005.470 E(kin)=3080.297 temperature=175.626 | | Etotal =-18085.767 grad(E)=21.171 E(BOND)=1403.751 E(ANGL)=924.529 | | E(DIHE)=2865.815 E(IMPR)=196.943 E(VDW )=1329.452 E(ELEC)=-24885.919 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=71.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.169 E(kin)=19.570 temperature=1.116 | | Etotal =21.849 grad(E)=0.157 E(BOND)=42.527 E(ANGL)=15.962 | | E(DIHE)=6.471 E(IMPR)=6.175 E(VDW )=9.858 E(ELEC)=47.785 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14884.784 E(kin)=3105.377 temperature=177.056 | | Etotal =-17990.161 grad(E)=21.378 E(BOND)=1414.961 E(ANGL)=943.427 | | E(DIHE)=2859.492 E(IMPR)=203.204 E(VDW )=1308.662 E(ELEC)=-24799.911 | | E(HARM)=0.000 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=71.285 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.869 E(kin)=39.156 temperature=2.233 | | Etotal =133.694 grad(E)=0.324 E(BOND)=41.520 E(ANGL)=30.211 | | E(DIHE)=8.641 E(IMPR)=10.031 E(VDW )=24.480 E(ELEC)=120.461 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15101.447 E(kin)=3103.697 temperature=176.960 | | Etotal =-18205.144 grad(E)=20.916 E(BOND)=1360.979 E(ANGL)=912.849 | | E(DIHE)=2853.393 E(IMPR)=200.908 E(VDW )=1288.049 E(ELEC)=-24899.645 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=69.814 | | 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)=-15071.341 E(kin)=3077.618 temperature=175.473 | | Etotal =-18148.959 grad(E)=21.060 E(BOND)=1398.456 E(ANGL)=924.471 | | E(DIHE)=2868.351 E(IMPR)=199.044 E(VDW )=1351.766 E(ELEC)=-24965.779 | | E(HARM)=0.000 E(CDIH)=10.651 E(NCS )=0.000 E(NOE )=64.082 | | 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)=22.891 E(kin)=23.644 temperature=1.348 | | Etotal =31.681 grad(E)=0.153 E(BOND)=41.453 E(ANGL)=14.693 | | E(DIHE)=8.709 E(IMPR)=7.592 E(VDW )=29.868 E(ELEC)=47.589 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=2.816 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14946.970 E(kin)=3096.124 temperature=176.528 | | Etotal =-18043.093 grad(E)=21.272 E(BOND)=1409.460 E(ANGL)=937.108 | | E(DIHE)=2862.445 E(IMPR)=201.818 E(VDW )=1323.030 E(ELEC)=-24855.201 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=68.884 | | 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)=161.338 E(kin)=37.144 temperature=2.118 | | Etotal =133.620 grad(E)=0.316 E(BOND)=42.220 E(ANGL)=27.573 | | E(DIHE)=9.618 E(IMPR)=9.494 E(VDW )=33.313 E(ELEC)=128.618 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15157.225 E(kin)=3109.447 temperature=177.288 | | Etotal =-18266.671 grad(E)=20.698 E(BOND)=1332.337 E(ANGL)=922.597 | | E(DIHE)=2841.108 E(IMPR)=204.496 E(VDW )=1402.950 E(ELEC)=-25042.836 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=65.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15124.324 E(kin)=3076.242 temperature=175.395 | | Etotal =-18200.567 grad(E)=20.958 E(BOND)=1393.763 E(ANGL)=921.845 | | E(DIHE)=2847.815 E(IMPR)=200.000 E(VDW )=1335.027 E(ELEC)=-24976.093 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=69.160 | | 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)=16.425 E(kin)=21.493 temperature=1.225 | | Etotal =27.618 grad(E)=0.127 E(BOND)=44.823 E(ANGL)=14.699 | | E(DIHE)=5.616 E(IMPR)=9.644 E(VDW )=37.977 E(ELEC)=72.157 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=4.702 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14991.308 E(kin)=3091.153 temperature=176.245 | | Etotal =-18082.462 grad(E)=21.193 E(BOND)=1405.535 E(ANGL)=933.293 | | E(DIHE)=2858.787 E(IMPR)=201.363 E(VDW )=1326.029 E(ELEC)=-24885.424 | | E(HARM)=0.000 E(CDIH)=9.001 E(NCS )=0.000 E(NOE )=68.953 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.649 E(kin)=34.991 temperature=1.995 | | Etotal =135.022 grad(E)=0.312 E(BOND)=43.421 E(ANGL)=25.844 | | E(DIHE)=10.835 E(IMPR)=9.564 E(VDW )=34.927 E(ELEC)=128.253 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=5.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.01297 0.02199 -0.01024 ang. mom. [amu A/ps] : 48882.69547 117365.12212 -43295.52100 kin. ener. [Kcal/mol] : 0.26607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15543.442 E(kin)=2691.265 temperature=153.445 | | Etotal =-18234.707 grad(E)=20.850 E(BOND)=1321.769 E(ANGL)=955.433 | | E(DIHE)=2841.108 E(IMPR)=214.192 E(VDW )=1402.950 E(ELEC)=-25042.836 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=65.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16005.591 E(kin)=2649.386 temperature=151.057 | | Etotal =-18654.977 grad(E)=19.632 E(BOND)=1307.898 E(ANGL)=812.170 | | E(DIHE)=2846.634 E(IMPR)=188.753 E(VDW )=1430.016 E(ELEC)=-25322.668 | | E(HARM)=0.000 E(CDIH)=11.631 E(NCS )=0.000 E(NOE )=70.590 | | 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)=-15827.458 E(kin)=2686.170 temperature=153.155 | | Etotal =-18513.629 grad(E)=20.006 E(BOND)=1340.086 E(ANGL)=858.218 | | E(DIHE)=2843.176 E(IMPR)=194.420 E(VDW )=1418.059 E(ELEC)=-25242.183 | | E(HARM)=0.000 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=66.547 | | 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)=133.540 E(kin)=29.155 temperature=1.662 | | Etotal =112.453 grad(E)=0.299 E(BOND)=26.239 E(ANGL)=30.358 | | E(DIHE)=5.277 E(IMPR)=7.228 E(VDW )=12.338 E(ELEC)=90.950 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16095.201 E(kin)=2640.158 temperature=150.531 | | Etotal =-18735.360 grad(E)=19.348 E(BOND)=1303.711 E(ANGL)=811.388 | | E(DIHE)=2853.889 E(IMPR)=184.485 E(VDW )=1424.435 E(ELEC)=-25386.857 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=66.141 | | 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)=-16056.307 E(kin)=2641.518 temperature=150.609 | | Etotal =-18697.825 grad(E)=19.567 E(BOND)=1322.452 E(ANGL)=821.277 | | E(DIHE)=2855.578 E(IMPR)=183.051 E(VDW )=1416.745 E(ELEC)=-25368.808 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=62.279 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.288 E(kin)=15.601 temperature=0.890 | | Etotal =32.841 grad(E)=0.171 E(BOND)=15.464 E(ANGL)=17.252 | | E(DIHE)=6.285 E(IMPR)=6.625 E(VDW )=13.820 E(ELEC)=29.348 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=3.186 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15941.883 E(kin)=2663.844 temperature=151.882 | | Etotal =-18605.727 grad(E)=19.787 E(BOND)=1331.269 E(ANGL)=839.747 | | E(DIHE)=2849.377 E(IMPR)=188.736 E(VDW )=1417.402 E(ELEC)=-25305.496 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=64.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.996 E(kin)=32.329 temperature=1.843 | | Etotal =123.872 grad(E)=0.328 E(BOND)=23.271 E(ANGL)=30.835 | | E(DIHE)=8.493 E(IMPR)=8.965 E(VDW )=13.116 E(ELEC)=92.602 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=3.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16174.967 E(kin)=2651.532 temperature=151.180 | | Etotal =-18826.499 grad(E)=19.213 E(BOND)=1304.019 E(ANGL)=820.648 | | E(DIHE)=2866.161 E(IMPR)=182.601 E(VDW )=1477.207 E(ELEC)=-25555.968 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=71.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16121.674 E(kin)=2640.825 temperature=150.569 | | Etotal =-18762.499 grad(E)=19.430 E(BOND)=1310.210 E(ANGL)=813.418 | | E(DIHE)=2858.283 E(IMPR)=184.018 E(VDW )=1457.153 E(ELEC)=-25459.679 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=67.396 | | 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)=24.642 E(kin)=15.867 temperature=0.905 | | Etotal =33.345 grad(E)=0.175 E(BOND)=18.350 E(ANGL)=12.557 | | E(DIHE)=3.134 E(IMPR)=5.712 E(VDW )=24.507 E(ELEC)=55.887 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=2.210 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16001.813 E(kin)=2656.171 temperature=151.444 | | Etotal =-18657.984 grad(E)=19.668 E(BOND)=1324.249 E(ANGL)=830.971 | | E(DIHE)=2852.346 E(IMPR)=187.163 E(VDW )=1430.652 E(ELEC)=-25356.890 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=65.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.616 E(kin)=29.974 temperature=1.709 | | Etotal =126.735 grad(E)=0.332 E(BOND)=23.913 E(ANGL)=28.991 | | E(DIHE)=8.305 E(IMPR)=8.331 E(VDW )=25.808 E(ELEC)=109.730 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=3.545 | | 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 784395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16115.823 E(kin)=2649.119 temperature=151.042 | | Etotal =-18764.942 grad(E)=19.411 E(BOND)=1307.866 E(ANGL)=830.342 | | E(DIHE)=2866.316 E(IMPR)=182.452 E(VDW )=1428.122 E(ELEC)=-25455.889 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=65.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16134.435 E(kin)=2623.794 temperature=149.598 | | Etotal =-18758.229 grad(E)=19.413 E(BOND)=1306.514 E(ANGL)=821.378 | | E(DIHE)=2861.914 E(IMPR)=185.309 E(VDW )=1455.471 E(ELEC)=-25463.976 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=67.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.130 E(kin)=14.493 temperature=0.826 | | Etotal =22.138 grad(E)=0.119 E(BOND)=19.893 E(ANGL)=13.058 | | E(DIHE)=5.124 E(IMPR)=5.944 E(VDW )=33.435 E(ELEC)=47.683 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=2.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16034.969 E(kin)=2648.077 temperature=150.983 | | Etotal =-18683.045 grad(E)=19.604 E(BOND)=1319.815 E(ANGL)=828.573 | | E(DIHE)=2854.738 E(IMPR)=186.699 E(VDW )=1436.857 E(ELEC)=-25383.662 | | E(HARM)=0.000 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=65.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.198 E(kin)=30.379 temperature=1.732 | | Etotal =118.545 grad(E)=0.314 E(BOND)=24.224 E(ANGL)=26.272 | | E(DIHE)=8.687 E(IMPR)=7.844 E(VDW )=29.908 E(ELEC)=108.393 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=3.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.00401 0.02161 0.01800 ang. mom. [amu A/ps] : 37755.08500 -64449.26264-124531.97476 kin. ener. [Kcal/mol] : 0.28371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16559.753 E(kin)=2169.752 temperature=123.711 | | Etotal =-18729.505 grad(E)=19.595 E(BOND)=1307.866 E(ANGL)=859.755 | | E(DIHE)=2866.316 E(IMPR)=188.477 E(VDW )=1428.122 E(ELEC)=-25455.889 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=65.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17009.329 E(kin)=2225.426 temperature=126.885 | | Etotal =-19234.755 grad(E)=17.984 E(BOND)=1207.588 E(ANGL)=740.142 | | E(DIHE)=2855.645 E(IMPR)=166.385 E(VDW )=1535.791 E(ELEC)=-25820.985 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=73.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16835.135 E(kin)=2247.839 temperature=128.163 | | Etotal =-19082.974 grad(E)=18.310 E(BOND)=1232.368 E(ANGL)=756.391 | | E(DIHE)=2853.684 E(IMPR)=174.215 E(VDW )=1467.717 E(ELEC)=-25642.149 | | E(HARM)=0.000 E(CDIH)=9.108 E(NCS )=0.000 E(NOE )=65.693 | | 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)=143.003 E(kin)=31.291 temperature=1.784 | | Etotal =123.752 grad(E)=0.331 E(BOND)=23.180 E(ANGL)=31.240 | | E(DIHE)=3.467 E(IMPR)=6.509 E(VDW )=39.230 E(ELEC)=114.396 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=3.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17084.346 E(kin)=2201.011 temperature=125.493 | | Etotal =-19285.357 grad(E)=17.969 E(BOND)=1246.449 E(ANGL)=729.665 | | E(DIHE)=2838.727 E(IMPR)=171.102 E(VDW )=1630.819 E(ELEC)=-25973.183 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=63.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17072.723 E(kin)=2201.213 temperature=125.504 | | Etotal =-19273.935 grad(E)=17.860 E(BOND)=1215.766 E(ANGL)=719.745 | | E(DIHE)=2851.363 E(IMPR)=164.120 E(VDW )=1588.778 E(ELEC)=-25889.139 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=67.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.800 E(kin)=23.679 temperature=1.350 | | Etotal =22.600 grad(E)=0.179 E(BOND)=17.440 E(ANGL)=14.258 | | E(DIHE)=4.543 E(IMPR)=7.164 E(VDW )=41.623 E(ELEC)=45.656 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16953.929 E(kin)=2224.526 temperature=126.833 | | Etotal =-19178.455 grad(E)=18.085 E(BOND)=1224.067 E(ANGL)=738.068 | | E(DIHE)=2852.523 E(IMPR)=169.168 E(VDW )=1528.247 E(ELEC)=-25765.644 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=66.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.695 E(kin)=36.241 temperature=2.066 | | Etotal =130.496 grad(E)=0.349 E(BOND)=22.128 E(ANGL)=30.420 | | E(DIHE)=4.204 E(IMPR)=8.504 E(VDW )=72.799 E(ELEC)=151.117 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=3.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17085.665 E(kin)=2219.468 temperature=126.545 | | Etotal =-19305.134 grad(E)=17.684 E(BOND)=1216.494 E(ANGL)=694.118 | | E(DIHE)=2843.729 E(IMPR)=163.924 E(VDW )=1557.148 E(ELEC)=-25854.528 | | E(HARM)=0.000 E(CDIH)=8.124 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17098.949 E(kin)=2192.574 temperature=125.012 | | Etotal =-19291.523 grad(E)=17.816 E(BOND)=1219.089 E(ANGL)=720.664 | | E(DIHE)=2842.787 E(IMPR)=161.370 E(VDW )=1576.256 E(ELEC)=-25883.158 | | E(HARM)=0.000 E(CDIH)=8.272 E(NCS )=0.000 E(NOE )=63.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.342 E(kin)=16.876 temperature=0.962 | | Etotal =19.485 grad(E)=0.121 E(BOND)=15.074 E(ANGL)=12.521 | | E(DIHE)=3.960 E(IMPR)=5.875 E(VDW )=18.471 E(ELEC)=34.550 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=2.316 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17002.269 E(kin)=2213.875 temperature=126.226 | | Etotal =-19216.144 grad(E)=17.995 E(BOND)=1222.407 E(ANGL)=732.266 | | E(DIHE)=2849.278 E(IMPR)=166.568 E(VDW )=1544.250 E(ELEC)=-25804.815 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=65.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.235 E(kin)=34.603 temperature=1.973 | | Etotal =119.668 grad(E)=0.319 E(BOND)=20.191 E(ANGL)=27.138 | | E(DIHE)=6.170 E(IMPR)=8.558 E(VDW )=64.491 E(ELEC)=136.715 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=3.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17111.807 E(kin)=2228.237 temperature=127.045 | | Etotal =-19340.044 grad(E)=17.541 E(BOND)=1176.358 E(ANGL)=715.545 | | E(DIHE)=2835.562 E(IMPR)=164.542 E(VDW )=1504.826 E(ELEC)=-25802.887 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=60.864 | | 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)=-17101.210 E(kin)=2195.647 temperature=125.187 | | Etotal =-19296.857 grad(E)=17.814 E(BOND)=1212.531 E(ANGL)=725.937 | | E(DIHE)=2831.825 E(IMPR)=165.553 E(VDW )=1543.193 E(ELEC)=-25849.436 | | E(HARM)=0.000 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=65.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.861 E(kin)=12.678 temperature=0.723 | | Etotal =13.485 grad(E)=0.141 E(BOND)=15.638 E(ANGL)=14.052 | | E(DIHE)=4.013 E(IMPR)=5.642 E(VDW )=18.839 E(ELEC)=29.021 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=2.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17027.004 E(kin)=2209.318 temperature=125.966 | | Etotal =-19236.322 grad(E)=17.950 E(BOND)=1219.938 E(ANGL)=730.684 | | E(DIHE)=2844.915 E(IMPR)=166.314 E(VDW )=1543.986 E(ELEC)=-25815.970 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=65.405 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.896 E(kin)=31.631 temperature=1.803 | | Etotal =109.578 grad(E)=0.296 E(BOND)=19.626 E(ANGL)=24.683 | | E(DIHE)=9.471 E(IMPR)=7.942 E(VDW )=56.641 E(ELEC)=120.839 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=3.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.01758 0.01542 -0.01021 ang. mom. [amu A/ps] : 173802.51661-118178.24896-153350.99660 kin. ener. [Kcal/mol] : 0.22885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17582.645 E(kin)=1733.547 temperature=98.840 | | Etotal =-19316.193 grad(E)=17.659 E(BOND)=1176.358 E(ANGL)=739.397 | | E(DIHE)=2835.562 E(IMPR)=164.542 E(VDW )=1504.826 E(ELEC)=-25802.887 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=60.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18002.343 E(kin)=1778.330 temperature=101.393 | | Etotal =-19780.673 grad(E)=15.989 E(BOND)=1088.875 E(ANGL)=622.401 | | E(DIHE)=2837.044 E(IMPR)=151.906 E(VDW )=1577.175 E(ELEC)=-26130.539 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=66.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17836.006 E(kin)=1805.830 temperature=102.961 | | Etotal =-19641.836 grad(E)=16.333 E(BOND)=1126.330 E(ANGL)=650.986 | | E(DIHE)=2831.445 E(IMPR)=150.082 E(VDW )=1519.058 E(ELEC)=-25993.186 | | E(HARM)=0.000 E(CDIH)=7.789 E(NCS )=0.000 E(NOE )=65.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.314 E(kin)=29.049 temperature=1.656 | | Etotal =112.865 grad(E)=0.420 E(BOND)=25.520 E(ANGL)=25.250 | | E(DIHE)=3.723 E(IMPR)=4.940 E(VDW )=29.742 E(ELEC)=101.957 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=3.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18052.085 E(kin)=1759.011 temperature=100.292 | | Etotal =-19811.096 grad(E)=15.791 E(BOND)=1119.313 E(ANGL)=610.833 | | E(DIHE)=2845.081 E(IMPR)=150.816 E(VDW )=1638.260 E(ELEC)=-26242.748 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=59.244 | | 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)=-18031.640 E(kin)=1759.077 temperature=100.295 | | Etotal =-19790.717 grad(E)=15.912 E(BOND)=1113.738 E(ANGL)=624.100 | | E(DIHE)=2842.968 E(IMPR)=145.753 E(VDW )=1620.060 E(ELEC)=-26207.319 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=62.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.950 E(kin)=12.261 temperature=0.699 | | Etotal =15.823 grad(E)=0.167 E(BOND)=16.978 E(ANGL)=13.156 | | E(DIHE)=5.265 E(IMPR)=4.172 E(VDW )=18.651 E(ELEC)=32.681 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17933.823 E(kin)=1782.453 temperature=101.628 | | Etotal =-19716.276 grad(E)=16.122 E(BOND)=1120.034 E(ANGL)=637.543 | | E(DIHE)=2837.207 E(IMPR)=147.917 E(VDW )=1569.559 E(ELEC)=-26100.252 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=64.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.124 E(kin)=32.304 temperature=1.842 | | Etotal =109.708 grad(E)=0.383 E(BOND)=22.570 E(ANGL)=24.208 | | E(DIHE)=7.347 E(IMPR)=5.059 E(VDW )=56.273 E(ELEC)=131.129 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18052.673 E(kin)=1755.350 temperature=100.083 | | Etotal =-19808.023 grad(E)=15.894 E(BOND)=1103.690 E(ANGL)=638.306 | | E(DIHE)=2842.869 E(IMPR)=144.103 E(VDW )=1674.628 E(ELEC)=-26287.234 | | E(HARM)=0.000 E(CDIH)=6.521 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)=-18059.571 E(kin)=1754.118 temperature=100.013 | | Etotal =-19813.689 grad(E)=15.862 E(BOND)=1106.615 E(ANGL)=621.401 | | E(DIHE)=2841.878 E(IMPR)=146.462 E(VDW )=1638.207 E(ELEC)=-26240.416 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=64.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.394 E(kin)=9.771 temperature=0.557 | | Etotal =10.043 grad(E)=0.099 E(BOND)=14.440 E(ANGL)=12.907 | | E(DIHE)=3.721 E(IMPR)=4.798 E(VDW )=18.404 E(ELEC)=26.905 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17975.739 E(kin)=1773.008 temperature=101.090 | | Etotal =-19748.747 grad(E)=16.035 E(BOND)=1115.561 E(ANGL)=632.163 | | E(DIHE)=2838.764 E(IMPR)=147.432 E(VDW )=1592.442 E(ELEC)=-26146.974 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=64.344 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.552 E(kin)=30.099 temperature=1.716 | | Etotal =100.828 grad(E)=0.341 E(BOND)=21.192 E(ANGL)=22.453 | | E(DIHE)=6.742 E(IMPR)=5.021 E(VDW )=57.194 E(ELEC)=126.769 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=3.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18048.184 E(kin)=1744.974 temperature=99.491 | | Etotal =-19793.158 grad(E)=15.912 E(BOND)=1118.985 E(ANGL)=633.200 | | E(DIHE)=2847.284 E(IMPR)=146.966 E(VDW )=1573.623 E(ELEC)=-26188.636 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=68.058 | | 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)=-18047.702 E(kin)=1753.019 temperature=99.950 | | Etotal =-19800.720 grad(E)=15.884 E(BOND)=1104.650 E(ANGL)=621.166 | | E(DIHE)=2835.860 E(IMPR)=147.200 E(VDW )=1602.330 E(ELEC)=-26187.298 | | E(HARM)=0.000 E(CDIH)=8.599 E(NCS )=0.000 E(NOE )=66.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.449 E(kin)=11.123 temperature=0.634 | | Etotal =11.358 grad(E)=0.104 E(BOND)=12.922 E(ANGL)=11.199 | | E(DIHE)=6.054 E(IMPR)=3.962 E(VDW )=39.373 E(ELEC)=43.408 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=1.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17993.730 E(kin)=1768.011 temperature=100.805 | | Etotal =-19761.740 grad(E)=15.998 E(BOND)=1112.833 E(ANGL)=629.413 | | E(DIHE)=2838.038 E(IMPR)=147.374 E(VDW )=1594.914 E(ELEC)=-26157.055 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=64.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.309 E(kin)=28.023 temperature=1.598 | | Etotal =90.352 grad(E)=0.307 E(BOND)=20.023 E(ANGL)=20.788 | | E(DIHE)=6.696 E(IMPR)=4.779 E(VDW )=53.472 E(ELEC)=113.264 | | E(HARM)=0.000 E(CDIH)=1.638 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : -0.01734 -0.00971 -0.00457 ang. mom. [amu A/ps] : 13190.23585-118439.12346 91367.69779 kin. ener. [Kcal/mol] : 0.14612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18467.282 E(kin)=1325.876 temperature=75.596 | | Etotal =-19793.158 grad(E)=15.912 E(BOND)=1118.985 E(ANGL)=633.200 | | E(DIHE)=2847.284 E(IMPR)=146.966 E(VDW )=1573.623 E(ELEC)=-26188.636 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=68.058 | | 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 792410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18944.638 E(kin)=1324.728 temperature=75.531 | | Etotal =-20269.366 grad(E)=14.048 E(BOND)=1017.320 E(ANGL)=542.118 | | E(DIHE)=2834.201 E(IMPR)=130.430 E(VDW )=1652.554 E(ELEC)=-26513.853 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=61.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18772.000 E(kin)=1373.258 temperature=78.298 | | Etotal =-20145.258 grad(E)=14.319 E(BOND)=1019.963 E(ANGL)=549.800 | | E(DIHE)=2836.362 E(IMPR)=130.931 E(VDW )=1590.752 E(ELEC)=-26345.297 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=64.226 | | 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)=145.754 E(kin)=32.825 temperature=1.872 | | Etotal =118.936 grad(E)=0.405 E(BOND)=20.899 E(ANGL)=20.194 | | E(DIHE)=3.696 E(IMPR)=6.874 E(VDW )=26.855 E(ELEC)=105.362 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=1.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19029.521 E(kin)=1302.569 temperature=74.267 | | Etotal =-20332.090 grad(E)=13.701 E(BOND)=1011.302 E(ANGL)=522.944 | | E(DIHE)=2836.268 E(IMPR)=124.887 E(VDW )=1693.492 E(ELEC)=-26584.273 | | E(HARM)=0.000 E(CDIH)=6.429 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18993.434 E(kin)=1324.917 temperature=75.541 | | Etotal =-20318.352 grad(E)=13.784 E(BOND)=1000.172 E(ANGL)=528.915 | | E(DIHE)=2833.728 E(IMPR)=124.370 E(VDW )=1669.976 E(ELEC)=-26544.924 | | E(HARM)=0.000 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=62.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.462 E(kin)=10.743 temperature=0.613 | | Etotal =25.717 grad(E)=0.133 E(BOND)=17.566 E(ANGL)=12.019 | | E(DIHE)=2.144 E(IMPR)=4.509 E(VDW )=9.726 E(ELEC)=30.656 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=3.681 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18882.717 E(kin)=1349.087 temperature=76.920 | | Etotal =-20231.805 grad(E)=14.051 E(BOND)=1010.068 E(ANGL)=539.357 | | E(DIHE)=2835.045 E(IMPR)=127.651 E(VDW )=1630.364 E(ELEC)=-26445.110 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=63.550 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.415 E(kin)=34.360 temperature=1.959 | | Etotal =122.041 grad(E)=0.403 E(BOND)=21.693 E(ANGL)=19.626 | | E(DIHE)=3.296 E(IMPR)=6.675 E(VDW )=44.463 E(ELEC)=126.425 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=2.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19034.054 E(kin)=1321.182 temperature=75.328 | | Etotal =-20355.236 grad(E)=13.579 E(BOND)=991.407 E(ANGL)=512.220 | | E(DIHE)=2832.126 E(IMPR)=125.793 E(VDW )=1705.302 E(ELEC)=-26588.763 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=61.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19029.015 E(kin)=1316.485 temperature=75.061 | | Etotal =-20345.500 grad(E)=13.687 E(BOND)=998.959 E(ANGL)=521.744 | | E(DIHE)=2833.567 E(IMPR)=120.749 E(VDW )=1717.459 E(ELEC)=-26606.355 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=62.279 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.234 E(kin)=10.085 temperature=0.575 | | Etotal =11.382 grad(E)=0.106 E(BOND)=18.107 E(ANGL)=11.343 | | E(DIHE)=1.323 E(IMPR)=3.157 E(VDW )=8.635 E(ELEC)=24.783 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=2.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18931.483 E(kin)=1338.220 temperature=76.300 | | Etotal =-20269.703 grad(E)=13.930 E(BOND)=1006.365 E(ANGL)=533.486 | | E(DIHE)=2834.552 E(IMPR)=125.350 E(VDW )=1659.396 E(ELEC)=-26498.859 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=63.126 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.324 E(kin)=32.514 temperature=1.854 | | Etotal =113.336 grad(E)=0.376 E(BOND)=21.224 E(ANGL)=19.199 | | E(DIHE)=2.883 E(IMPR)=6.604 E(VDW )=55.032 E(ELEC)=128.988 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19017.834 E(kin)=1307.365 temperature=74.541 | | Etotal =-20325.200 grad(E)=13.938 E(BOND)=1022.197 E(ANGL)=521.520 | | E(DIHE)=2824.179 E(IMPR)=127.514 E(VDW )=1684.661 E(ELEC)=-26573.346 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=60.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19028.278 E(kin)=1313.398 temperature=74.885 | | Etotal =-20341.677 grad(E)=13.701 E(BOND)=995.753 E(ANGL)=529.364 | | E(DIHE)=2829.992 E(IMPR)=124.820 E(VDW )=1680.350 E(ELEC)=-26570.322 | | E(HARM)=0.000 E(CDIH)=6.792 E(NCS )=0.000 E(NOE )=61.575 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.975 E(kin)=7.302 temperature=0.416 | | Etotal =8.290 grad(E)=0.080 E(BOND)=17.255 E(ANGL)=10.073 | | E(DIHE)=4.001 E(IMPR)=2.901 E(VDW )=11.853 E(ELEC)=23.475 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=4.863 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18955.682 E(kin)=1332.015 temperature=75.946 | | Etotal =-20287.696 grad(E)=13.873 E(BOND)=1003.712 E(ANGL)=532.456 | | E(DIHE)=2833.412 E(IMPR)=125.218 E(VDW )=1664.634 E(ELEC)=-26516.725 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=62.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.203 E(kin)=30.360 temperature=1.731 | | Etotal =103.064 grad(E)=0.343 E(BOND)=20.818 E(ANGL)=17.465 | | E(DIHE)=3.759 E(IMPR)=5.905 E(VDW )=48.876 E(ELEC)=116.507 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=3.603 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00614 0.00697 0.00822 ang. mom. [amu A/ps] : -52199.28784 -75542.84410 -48985.23629 kin. ener. [Kcal/mol] : 0.05408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19446.610 E(kin)=878.589 temperature=50.094 | | Etotal =-20325.200 grad(E)=13.938 E(BOND)=1022.197 E(ANGL)=521.520 | | E(DIHE)=2824.179 E(IMPR)=127.514 E(VDW )=1684.661 E(ELEC)=-26573.346 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=60.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19920.885 E(kin)=894.024 temperature=50.974 | | Etotal =-20814.909 grad(E)=11.497 E(BOND)=902.954 E(ANGL)=425.739 | | E(DIHE)=2837.300 E(IMPR)=101.137 E(VDW )=1703.173 E(ELEC)=-26850.456 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=60.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19747.977 E(kin)=934.697 temperature=53.293 | | Etotal =-20682.674 grad(E)=11.890 E(BOND)=912.835 E(ANGL)=452.953 | | E(DIHE)=2831.328 E(IMPR)=108.030 E(VDW )=1668.304 E(ELEC)=-26723.620 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=61.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.275 E(kin)=32.313 temperature=1.842 | | Etotal =120.819 grad(E)=0.523 E(BOND)=27.222 E(ANGL)=20.781 | | E(DIHE)=3.848 E(IMPR)=5.829 E(VDW )=15.717 E(ELEC)=87.614 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=1.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19989.657 E(kin)=884.231 temperature=50.415 | | Etotal =-20873.888 grad(E)=11.005 E(BOND)=908.119 E(ANGL)=421.373 | | E(DIHE)=2835.718 E(IMPR)=97.909 E(VDW )=1762.537 E(ELEC)=-26964.079 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=59.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19961.033 E(kin)=884.815 temperature=50.449 | | Etotal =-20845.848 grad(E)=11.243 E(BOND)=896.666 E(ANGL)=427.492 | | E(DIHE)=2832.660 E(IMPR)=99.271 E(VDW )=1760.162 E(ELEC)=-26930.237 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=62.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.961 E(kin)=10.513 temperature=0.599 | | Etotal =19.064 grad(E)=0.190 E(BOND)=20.200 E(ANGL)=7.467 | | E(DIHE)=2.441 E(IMPR)=2.926 E(VDW )=18.856 E(ELEC)=36.486 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=2.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19854.505 E(kin)=909.756 temperature=51.871 | | Etotal =-20764.261 grad(E)=11.567 E(BOND)=904.751 E(ANGL)=440.223 | | E(DIHE)=2831.994 E(IMPR)=103.650 E(VDW )=1714.233 E(ELEC)=-26826.929 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=61.899 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.023 E(kin)=34.632 temperature=1.975 | | Etotal =118.898 grad(E)=0.509 E(BOND)=25.296 E(ANGL)=20.146 | | E(DIHE)=3.291 E(IMPR)=6.360 E(VDW )=49.099 E(ELEC)=123.192 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=2.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19965.603 E(kin)=883.512 temperature=50.374 | | Etotal =-20849.114 grad(E)=11.214 E(BOND)=887.130 E(ANGL)=435.334 | | E(DIHE)=2834.645 E(IMPR)=100.534 E(VDW )=1740.513 E(ELEC)=-26912.258 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=60.348 | | 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)=-19981.265 E(kin)=874.152 temperature=49.841 | | Etotal =-20855.416 grad(E)=11.184 E(BOND)=892.047 E(ANGL)=421.760 | | E(DIHE)=2834.051 E(IMPR)=99.652 E(VDW )=1759.731 E(ELEC)=-26930.214 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=61.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.867 E(kin)=7.984 temperature=0.455 | | Etotal =12.785 grad(E)=0.102 E(BOND)=18.507 E(ANGL)=6.579 | | E(DIHE)=2.137 E(IMPR)=2.559 E(VDW )=9.339 E(ELEC)=20.715 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=2.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19896.758 E(kin)=897.888 temperature=51.194 | | Etotal =-20794.646 grad(E)=11.439 E(BOND)=900.516 E(ANGL)=434.068 | | E(DIHE)=2832.680 E(IMPR)=102.318 E(VDW )=1729.399 E(ELEC)=-26861.357 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=61.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.677 E(kin)=33.204 temperature=1.893 | | Etotal =106.421 grad(E)=0.457 E(BOND)=24.013 E(ANGL)=18.993 | | E(DIHE)=3.111 E(IMPR)=5.719 E(VDW )=45.785 E(ELEC)=112.389 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=2.332 | | 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 798475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19956.969 E(kin)=866.616 temperature=49.411 | | Etotal =-20823.585 grad(E)=11.326 E(BOND)=896.648 E(ANGL)=444.575 | | E(DIHE)=2830.963 E(IMPR)=103.977 E(VDW )=1701.911 E(ELEC)=-26869.184 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=60.602 | | 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)=-19970.318 E(kin)=875.577 temperature=49.922 | | Etotal =-20845.895 grad(E)=11.213 E(BOND)=891.399 E(ANGL)=425.473 | | E(DIHE)=2830.736 E(IMPR)=101.881 E(VDW )=1708.842 E(ELEC)=-26872.637 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=61.852 | | 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)=6.403 E(kin)=6.409 temperature=0.365 | | Etotal =9.915 grad(E)=0.083 E(BOND)=17.977 E(ANGL)=7.831 | | E(DIHE)=2.415 E(IMPR)=3.443 E(VDW )=13.109 E(ELEC)=20.511 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=1.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19915.148 E(kin)=892.310 temperature=50.876 | | Etotal =-20807.458 grad(E)=11.383 E(BOND)=898.237 E(ANGL)=431.920 | | E(DIHE)=2832.194 E(IMPR)=102.208 E(VDW )=1724.260 E(ELEC)=-26864.177 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=61.867 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.783 E(kin)=30.504 temperature=1.739 | | Etotal =94.927 grad(E)=0.410 E(BOND)=22.997 E(ANGL)=17.313 | | E(DIHE)=3.070 E(IMPR)=5.247 E(VDW )=41.163 E(ELEC)=97.992 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=2.203 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00449 0.02160 0.01279 ang. mom. [amu A/ps] : -15468.47387 895.04037 12774.47587 kin. ener. [Kcal/mol] : 0.22861 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20379.041 E(kin)=444.544 temperature=25.346 | | Etotal =-20823.585 grad(E)=11.326 E(BOND)=896.648 E(ANGL)=444.575 | | E(DIHE)=2830.963 E(IMPR)=103.977 E(VDW )=1701.911 E(ELEC)=-26869.184 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=60.602 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20867.929 E(kin)=457.411 temperature=26.080 | | Etotal =-21325.340 grad(E)=7.892 E(BOND)=781.468 E(ANGL)=335.843 | | E(DIHE)=2823.708 E(IMPR)=81.435 E(VDW )=1769.815 E(ELEC)=-27182.968 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=59.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20690.892 E(kin)=498.002 temperature=28.394 | | Etotal =-21188.894 grad(E)=8.629 E(BOND)=804.584 E(ANGL)=350.978 | | E(DIHE)=2824.765 E(IMPR)=86.424 E(VDW )=1705.005 E(ELEC)=-27027.394 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=60.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.294 E(kin)=33.446 temperature=1.907 | | Etotal =121.066 grad(E)=0.732 E(BOND)=20.177 E(ANGL)=23.295 | | E(DIHE)=1.962 E(IMPR)=5.438 E(VDW )=34.537 E(ELEC)=104.297 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=1.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20926.108 E(kin)=440.843 temperature=25.135 | | Etotal =-21366.950 grad(E)=7.559 E(BOND)=796.087 E(ANGL)=317.950 | | E(DIHE)=2820.818 E(IMPR)=79.053 E(VDW )=1830.440 E(ELEC)=-27276.084 | | E(HARM)=0.000 E(CDIH)=5.159 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20899.171 E(kin)=445.124 temperature=25.379 | | Etotal =-21344.294 grad(E)=7.773 E(BOND)=787.668 E(ANGL)=326.238 | | E(DIHE)=2822.490 E(IMPR)=79.448 E(VDW )=1816.107 E(ELEC)=-27241.672 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=60.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.300 E(kin)=8.137 temperature=0.464 | | Etotal =17.902 grad(E)=0.238 E(BOND)=9.899 E(ANGL)=7.265 | | E(DIHE)=2.166 E(IMPR)=2.214 E(VDW )=18.476 E(ELEC)=30.105 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=1.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20795.031 E(kin)=471.563 temperature=26.887 | | Etotal =-21266.594 grad(E)=8.201 E(BOND)=796.126 E(ANGL)=338.608 | | E(DIHE)=2823.627 E(IMPR)=82.936 E(VDW )=1760.556 E(ELEC)=-27134.533 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=60.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.234 E(kin)=35.937 temperature=2.049 | | Etotal =116.302 grad(E)=0.692 E(BOND)=18.002 E(ANGL)=21.230 | | E(DIHE)=2.359 E(IMPR)=5.422 E(VDW )=62.072 E(ELEC)=131.798 | | E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=1.246 | | 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 800953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20911.979 E(kin)=448.152 temperature=25.552 | | Etotal =-21360.131 grad(E)=7.573 E(BOND)=788.472 E(ANGL)=316.424 | | E(DIHE)=2827.867 E(IMPR)=75.689 E(VDW )=1807.113 E(ELEC)=-27239.410 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=59.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20923.221 E(kin)=436.907 temperature=24.911 | | Etotal =-21360.128 grad(E)=7.676 E(BOND)=787.365 E(ANGL)=327.357 | | E(DIHE)=2822.644 E(IMPR)=77.976 E(VDW )=1828.245 E(ELEC)=-27268.092 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=58.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.969 E(kin)=6.115 temperature=0.349 | | Etotal =8.342 grad(E)=0.132 E(BOND)=9.879 E(ANGL)=5.329 | | E(DIHE)=2.843 E(IMPR)=1.709 E(VDW )=7.068 E(ELEC)=15.577 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=1.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20837.761 E(kin)=460.011 temperature=26.228 | | Etotal =-21297.772 grad(E)=8.026 E(BOND)=793.205 E(ANGL)=334.858 | | E(DIHE)=2823.300 E(IMPR)=81.283 E(VDW )=1783.119 E(ELEC)=-27179.053 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=59.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.310 E(kin)=33.769 temperature=1.925 | | Etotal =104.808 grad(E)=0.622 E(BOND)=16.298 E(ANGL)=18.387 | | E(DIHE)=2.572 E(IMPR)=5.103 E(VDW )=60.029 E(ELEC)=125.002 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=1.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20883.257 E(kin)=429.331 temperature=24.479 | | Etotal =-21312.588 grad(E)=7.981 E(BOND)=800.605 E(ANGL)=335.028 | | E(DIHE)=2823.498 E(IMPR)=83.957 E(VDW )=1777.468 E(ELEC)=-27199.237 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=60.806 | | 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)=-20903.116 E(kin)=434.643 temperature=24.782 | | Etotal =-21337.759 grad(E)=7.767 E(BOND)=785.312 E(ANGL)=327.684 | | E(DIHE)=2826.272 E(IMPR)=80.777 E(VDW )=1781.594 E(ELEC)=-27204.528 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=59.837 | | 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)=10.176 E(kin)=4.759 temperature=0.271 | | Etotal =12.765 grad(E)=0.104 E(BOND)=8.172 E(ANGL)=5.812 | | E(DIHE)=2.401 E(IMPR)=2.418 E(VDW )=8.912 E(ELEC)=19.266 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=1.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20854.100 E(kin)=453.669 temperature=25.866 | | Etotal =-21307.769 grad(E)=7.961 E(BOND)=791.232 E(ANGL)=333.064 | | E(DIHE)=2824.043 E(IMPR)=81.156 E(VDW )=1782.738 E(ELEC)=-27185.422 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=59.797 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.658 E(kin)=31.330 temperature=1.786 | | Etotal =92.623 grad(E)=0.552 E(BOND)=15.087 E(ANGL)=16.482 | | E(DIHE)=2.839 E(IMPR)=4.587 E(VDW )=52.181 E(ELEC)=109.241 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=1.491 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85480 28.85501 -3.28033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21312.588 grad(E)=7.981 E(BOND)=800.605 E(ANGL)=335.028 | | E(DIHE)=2823.498 E(IMPR)=83.957 E(VDW )=1777.468 E(ELEC)=-27199.237 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=60.806 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21320.452 grad(E)=7.749 E(BOND)=796.752 E(ANGL)=331.848 | | E(DIHE)=2823.423 E(IMPR)=83.314 E(VDW )=1777.324 E(ELEC)=-27199.165 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=60.797 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21380.764 grad(E)=5.779 E(BOND)=766.410 E(ANGL)=308.092 | | E(DIHE)=2822.792 E(IMPR)=78.623 E(VDW )=1776.106 E(ELEC)=-27198.524 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=60.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21449.498 grad(E)=4.096 E(BOND)=723.449 E(ANGL)=287.681 | | E(DIHE)=2821.473 E(IMPR)=75.821 E(VDW )=1773.496 E(ELEC)=-27196.815 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=60.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21481.353 grad(E)=5.210 E(BOND)=699.246 E(ANGL)=278.739 | | E(DIHE)=2820.834 E(IMPR)=81.283 E(VDW )=1770.504 E(ELEC)=-27196.892 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=60.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21481.792 grad(E)=4.647 E(BOND)=700.852 E(ANGL)=279.411 | | E(DIHE)=2820.888 E(IMPR)=78.176 E(VDW )=1770.797 E(ELEC)=-27196.884 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=60.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21511.816 grad(E)=2.922 E(BOND)=690.729 E(ANGL)=272.178 | | E(DIHE)=2820.935 E(IMPR)=70.574 E(VDW )=1767.419 E(ELEC)=-27198.340 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=60.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21511.965 grad(E)=2.713 E(BOND)=690.645 E(ANGL)=272.330 | | E(DIHE)=2820.924 E(IMPR)=70.056 E(VDW )=1767.623 E(ELEC)=-27198.244 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=60.292 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21525.121 grad(E)=2.062 E(BOND)=687.269 E(ANGL)=269.594 | | E(DIHE)=2820.926 E(IMPR)=66.517 E(VDW )=1766.101 E(ELEC)=-27200.171 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=60.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-21526.228 grad(E)=2.658 E(BOND)=686.663 E(ANGL)=269.035 | | E(DIHE)=2820.956 E(IMPR)=67.844 E(VDW )=1765.542 E(ELEC)=-27200.916 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=60.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21539.239 grad(E)=3.135 E(BOND)=682.917 E(ANGL)=265.482 | | E(DIHE)=2820.812 E(IMPR)=68.740 E(VDW )=1763.000 E(ELEC)=-27204.948 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=60.295 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21539.271 grad(E)=2.985 E(BOND)=682.964 E(ANGL)=265.574 | | E(DIHE)=2820.817 E(IMPR)=68.271 E(VDW )=1763.113 E(ELEC)=-27204.758 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=60.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.217 grad(E)=1.770 E(BOND)=681.032 E(ANGL)=262.622 | | E(DIHE)=2820.688 E(IMPR)=63.843 E(VDW )=1760.451 E(ELEC)=-27209.563 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=60.303 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21557.880 grad(E)=2.180 E(BOND)=681.776 E(ANGL)=262.373 | | E(DIHE)=2820.672 E(IMPR)=64.745 E(VDW )=1759.433 E(ELEC)=-27211.600 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=60.322 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21571.885 grad(E)=1.637 E(BOND)=679.737 E(ANGL)=259.035 | | E(DIHE)=2820.747 E(IMPR)=63.858 E(VDW )=1757.241 E(ELEC)=-27217.010 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=60.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.748 grad(E)=2.326 E(BOND)=680.980 E(ANGL)=258.277 | | E(DIHE)=2820.858 E(IMPR)=65.509 E(VDW )=1755.900 E(ELEC)=-27220.770 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=60.155 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21591.262 grad(E)=3.124 E(BOND)=682.222 E(ANGL)=254.860 | | E(DIHE)=2821.098 E(IMPR)=67.832 E(VDW )=1752.559 E(ELEC)=-27234.056 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=59.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21591.269 grad(E)=3.060 E(BOND)=682.119 E(ANGL)=254.868 | | E(DIHE)=2821.091 E(IMPR)=67.599 E(VDW )=1752.616 E(ELEC)=-27233.787 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=59.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.046 grad(E)=3.363 E(BOND)=685.487 E(ANGL)=255.159 | | E(DIHE)=2821.495 E(IMPR)=68.876 E(VDW )=1750.141 E(ELEC)=-27248.416 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=59.635 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21604.106 grad(E)=2.520 E(BOND)=684.090 E(ANGL)=254.590 | | E(DIHE)=2821.391 E(IMPR)=66.209 E(VDW )=1750.589 E(ELEC)=-27245.162 | | E(HARM)=0.000 E(CDIH)=4.507 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21616.132 grad(E)=1.754 E(BOND)=683.994 E(ANGL)=253.489 | | E(DIHE)=2821.656 E(IMPR)=64.185 E(VDW )=1749.511 E(ELEC)=-27252.958 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=59.549 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21618.172 grad(E)=2.371 E(BOND)=685.549 E(ANGL)=253.503 | | E(DIHE)=2821.849 E(IMPR)=65.719 E(VDW )=1749.040 E(ELEC)=-27257.734 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=59.477 | | 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 =-21625.539 grad(E)=2.815 E(BOND)=688.606 E(ANGL)=251.751 | | E(DIHE)=2822.182 E(IMPR)=66.932 E(VDW )=1748.267 E(ELEC)=-27266.881 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=59.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21627.011 grad(E)=1.877 E(BOND)=686.880 E(ANGL)=251.835 | | E(DIHE)=2822.073 E(IMPR)=64.375 E(VDW )=1748.402 E(ELEC)=-27264.238 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=59.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.753 grad(E)=1.359 E(BOND)=686.424 E(ANGL)=250.116 | | E(DIHE)=2822.082 E(IMPR)=63.190 E(VDW )=1748.145 E(ELEC)=-27267.199 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=59.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21634.084 grad(E)=1.655 E(BOND)=686.684 E(ANGL)=249.866 | | E(DIHE)=2822.094 E(IMPR)=63.730 E(VDW )=1748.109 E(ELEC)=-27268.015 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=59.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.118 grad(E)=1.615 E(BOND)=685.026 E(ANGL)=248.487 | | E(DIHE)=2821.959 E(IMPR)=63.202 E(VDW )=1747.932 E(ELEC)=-27271.091 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=58.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21641.714 grad(E)=2.147 E(BOND)=684.868 E(ANGL)=248.268 | | E(DIHE)=2821.919 E(IMPR)=64.236 E(VDW )=1747.921 E(ELEC)=-27272.281 | | E(HARM)=0.000 E(CDIH)=4.468 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21649.536 grad(E)=1.780 E(BOND)=683.367 E(ANGL)=248.112 | | E(DIHE)=2821.781 E(IMPR)=63.391 E(VDW )=1747.925 E(ELEC)=-27277.468 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=58.771 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21649.541 grad(E)=1.826 E(BOND)=683.364 E(ANGL)=248.137 | | E(DIHE)=2821.779 E(IMPR)=63.495 E(VDW )=1747.931 E(ELEC)=-27277.603 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=58.769 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21657.321 grad(E)=1.199 E(BOND)=681.419 E(ANGL)=248.111 | | E(DIHE)=2821.509 E(IMPR)=62.422 E(VDW )=1747.973 E(ELEC)=-27282.068 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=58.755 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21658.583 grad(E)=1.571 E(BOND)=681.438 E(ANGL)=248.740 | | E(DIHE)=2821.376 E(IMPR)=63.121 E(VDW )=1748.124 E(ELEC)=-27284.722 | | E(HARM)=0.000 E(CDIH)=4.581 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= 0.0003 ----------------------- | Etotal =-21660.547 grad(E)=3.094 E(BOND)=680.415 E(ANGL)=248.825 | | E(DIHE)=2821.136 E(IMPR)=66.397 E(VDW )=1748.167 E(ELEC)=-27288.717 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=58.769 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21662.507 grad(E)=1.693 E(BOND)=680.371 E(ANGL)=248.517 | | E(DIHE)=2821.228 E(IMPR)=63.080 E(VDW )=1748.102 E(ELEC)=-27287.066 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=58.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.347 grad(E)=1.104 E(BOND)=679.460 E(ANGL)=248.189 | | E(DIHE)=2821.033 E(IMPR)=61.791 E(VDW )=1748.056 E(ELEC)=-27289.082 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=58.765 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21667.626 grad(E)=1.344 E(BOND)=679.481 E(ANGL)=248.309 | | E(DIHE)=2820.980 E(IMPR)=62.016 E(VDW )=1748.070 E(ELEC)=-27289.693 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=58.769 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.792 grad(E)=1.012 E(BOND)=678.977 E(ANGL)=247.360 | | E(DIHE)=2820.675 E(IMPR)=61.604 E(VDW )=1747.965 E(ELEC)=-27292.590 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=58.801 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21675.739 grad(E)=1.527 E(BOND)=679.959 E(ANGL)=247.045 | | E(DIHE)=2820.277 E(IMPR)=62.634 E(VDW )=1748.009 E(ELEC)=-27296.953 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=58.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21680.578 grad(E)=2.444 E(BOND)=683.430 E(ANGL)=247.253 | | E(DIHE)=2820.009 E(IMPR)=65.334 E(VDW )=1748.438 E(ELEC)=-27308.338 | | E(HARM)=0.000 E(CDIH)=4.230 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21681.520 grad(E)=1.685 E(BOND)=681.947 E(ANGL)=246.855 | | E(DIHE)=2820.066 E(IMPR)=63.171 E(VDW )=1748.240 E(ELEC)=-27305.077 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=59.005 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21685.402 grad(E)=2.164 E(BOND)=684.565 E(ANGL)=247.253 | | E(DIHE)=2819.933 E(IMPR)=64.569 E(VDW )=1748.688 E(ELEC)=-27313.720 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=59.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-21685.871 grad(E)=1.575 E(BOND)=683.657 E(ANGL)=246.991 | | E(DIHE)=2819.959 E(IMPR)=63.278 E(VDW )=1748.540 E(ELEC)=-27311.591 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=59.094 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21690.759 grad(E)=1.062 E(BOND)=684.574 E(ANGL)=246.856 | | E(DIHE)=2819.826 E(IMPR)=62.296 E(VDW )=1749.005 E(ELEC)=-27316.668 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=59.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21691.199 grad(E)=1.347 E(BOND)=685.348 E(ANGL)=247.034 | | E(DIHE)=2819.787 E(IMPR)=62.710 E(VDW )=1749.242 E(ELEC)=-27318.703 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=59.158 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.287 grad(E)=1.529 E(BOND)=685.416 E(ANGL)=246.334 | | E(DIHE)=2819.507 E(IMPR)=62.743 E(VDW )=1750.038 E(ELEC)=-27322.790 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=59.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21695.297 grad(E)=1.606 E(BOND)=685.467 E(ANGL)=246.327 | | E(DIHE)=2819.494 E(IMPR)=62.860 E(VDW )=1750.084 E(ELEC)=-27323.000 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=59.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.989 grad(E)=1.288 E(BOND)=686.104 E(ANGL)=246.128 | | E(DIHE)=2819.230 E(IMPR)=62.055 E(VDW )=1751.201 E(ELEC)=-27327.242 | | E(HARM)=0.000 E(CDIH)=4.389 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21699.026 grad(E)=1.163 E(BOND)=685.968 E(ANGL)=246.098 | | E(DIHE)=2819.252 E(IMPR)=61.901 E(VDW )=1751.091 E(ELEC)=-27326.862 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=59.146 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21702.089 grad(E)=0.825 E(BOND)=685.635 E(ANGL)=245.985 | | E(DIHE)=2819.278 E(IMPR)=61.269 E(VDW )=1751.760 E(ELEC)=-27329.440 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=59.108 | | 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= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.529 grad(E)=1.143 E(BOND)=686.103 E(ANGL)=246.431 | | E(DIHE)=2819.334 E(IMPR)=61.322 E(VDW )=1752.714 E(ELEC)=-27332.781 | | E(HARM)=0.000 E(CDIH)=4.280 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= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-21707.215 grad(E)=1.611 E(BOND)=685.685 E(ANGL)=246.220 | | E(DIHE)=2819.303 E(IMPR)=62.118 E(VDW )=1754.684 E(ELEC)=-27338.505 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=58.945 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21707.303 grad(E)=1.389 E(BOND)=685.613 E(ANGL)=246.164 | | E(DIHE)=2819.302 E(IMPR)=61.677 E(VDW )=1754.406 E(ELEC)=-27337.749 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=58.959 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21710.924 grad(E)=1.305 E(BOND)=684.559 E(ANGL)=245.622 | | E(DIHE)=2819.337 E(IMPR)=61.400 E(VDW )=1756.412 E(ELEC)=-27341.572 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=58.848 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21710.930 grad(E)=1.253 E(BOND)=684.568 E(ANGL)=245.620 | | E(DIHE)=2819.335 E(IMPR)=61.327 E(VDW )=1756.330 E(ELEC)=-27341.424 | | E(HARM)=0.000 E(CDIH)=4.462 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21714.094 grad(E)=1.112 E(BOND)=682.858 E(ANGL)=244.811 | | E(DIHE)=2819.562 E(IMPR)=60.799 E(VDW )=1758.169 E(ELEC)=-27343.553 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=58.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21714.112 grad(E)=1.197 E(BOND)=682.775 E(ANGL)=244.781 | | E(DIHE)=2819.583 E(IMPR)=60.894 E(VDW )=1758.322 E(ELEC)=-27343.722 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=58.755 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.957 grad(E)=1.549 E(BOND)=681.603 E(ANGL)=244.317 | | E(DIHE)=2819.735 E(IMPR)=61.109 E(VDW )=1760.475 E(ELEC)=-27346.339 | | E(HARM)=0.000 E(CDIH)=4.490 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21716.241 grad(E)=1.089 E(BOND)=681.770 E(ANGL)=244.350 | | E(DIHE)=2819.691 E(IMPR)=60.538 E(VDW )=1759.885 E(ELEC)=-27345.640 | | E(HARM)=0.000 E(CDIH)=4.487 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.493 grad(E)=0.730 E(BOND)=681.642 E(ANGL)=244.174 | | E(DIHE)=2819.695 E(IMPR)=60.012 E(VDW )=1761.190 E(ELEC)=-27348.302 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=58.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21718.683 grad(E)=0.921 E(BOND)=681.760 E(ANGL)=244.221 | | E(DIHE)=2819.703 E(IMPR)=60.180 E(VDW )=1761.711 E(ELEC)=-27349.332 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=58.584 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.016 grad(E)=0.856 E(BOND)=682.491 E(ANGL)=244.192 | | E(DIHE)=2819.628 E(IMPR)=60.020 E(VDW )=1762.925 E(ELEC)=-27353.331 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=58.526 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21721.311 grad(E)=1.200 E(BOND)=683.096 E(ANGL)=244.346 | | E(DIHE)=2819.598 E(IMPR)=60.365 E(VDW )=1763.560 E(ELEC)=-27355.343 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=58.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.462 grad(E)=1.255 E(BOND)=684.579 E(ANGL)=244.335 | | E(DIHE)=2819.462 E(IMPR)=60.600 E(VDW )=1765.453 E(ELEC)=-27360.920 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=58.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21723.536 grad(E)=1.046 E(BOND)=684.287 E(ANGL)=244.287 | | E(DIHE)=2819.481 E(IMPR)=60.289 E(VDW )=1765.153 E(ELEC)=-27360.065 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=58.431 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.052 grad(E)=0.687 E(BOND)=684.192 E(ANGL)=243.521 | | E(DIHE)=2819.503 E(IMPR)=60.085 E(VDW )=1766.473 E(ELEC)=-27362.709 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=58.370 | | 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= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.850 grad(E)=0.894 E(BOND)=684.706 E(ANGL)=243.176 | | E(DIHE)=2819.546 E(IMPR)=60.381 E(VDW )=1767.806 E(ELEC)=-27365.250 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=58.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21729.152 grad(E)=1.087 E(BOND)=685.047 E(ANGL)=242.542 | | E(DIHE)=2819.467 E(IMPR)=60.519 E(VDW )=1770.006 E(ELEC)=-27369.387 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=58.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21729.157 grad(E)=1.036 E(BOND)=684.999 E(ANGL)=242.553 | | E(DIHE)=2819.469 E(IMPR)=60.458 E(VDW )=1769.902 E(ELEC)=-27369.196 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=58.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.305 grad(E)=1.604 E(BOND)=686.136 E(ANGL)=242.832 | | E(DIHE)=2819.288 E(IMPR)=60.880 E(VDW )=1772.048 E(ELEC)=-27374.141 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=58.175 | | 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= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21730.693 grad(E)=1.011 E(BOND)=685.627 E(ANGL)=242.660 | | E(DIHE)=2819.346 E(IMPR)=60.199 E(VDW )=1771.315 E(ELEC)=-27372.489 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=58.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.693 grad(E)=0.667 E(BOND)=686.142 E(ANGL)=243.132 | | E(DIHE)=2819.217 E(IMPR)=59.561 E(VDW )=1772.628 E(ELEC)=-27376.045 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=58.205 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21733.006 grad(E)=0.875 E(BOND)=686.655 E(ANGL)=243.554 | | E(DIHE)=2819.153 E(IMPR)=59.627 E(VDW )=1773.417 E(ELEC)=-27378.109 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=58.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21735.194 grad(E)=0.720 E(BOND)=686.444 E(ANGL)=243.560 | | E(DIHE)=2819.206 E(IMPR)=59.272 E(VDW )=1775.093 E(ELEC)=-27381.476 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=58.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21735.355 grad(E)=0.925 E(BOND)=686.565 E(ANGL)=243.682 | | E(DIHE)=2819.231 E(IMPR)=59.406 E(VDW )=1775.707 E(ELEC)=-27382.668 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=58.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21736.096 grad(E)=1.704 E(BOND)=685.809 E(ANGL)=242.968 | | E(DIHE)=2819.365 E(IMPR)=60.787 E(VDW )=1778.093 E(ELEC)=-27385.854 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=58.337 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21736.749 grad(E)=0.939 E(BOND)=685.976 E(ANGL)=243.158 | | E(DIHE)=2819.306 E(IMPR)=59.544 E(VDW )=1777.105 E(ELEC)=-27384.562 | | E(HARM)=0.000 E(CDIH)=4.402 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.584 grad(E)=0.615 E(BOND)=685.196 E(ANGL)=242.534 | | E(DIHE)=2819.396 E(IMPR)=59.289 E(VDW )=1778.495 E(ELEC)=-27386.227 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=58.295 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21738.788 grad(E)=0.784 E(BOND)=685.037 E(ANGL)=242.380 | | E(DIHE)=2819.443 E(IMPR)=59.439 E(VDW )=1779.156 E(ELEC)=-27386.993 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=58.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21740.537 grad(E)=0.715 E(BOND)=684.823 E(ANGL)=242.218 | | E(DIHE)=2819.351 E(IMPR)=59.546 E(VDW )=1780.664 E(ELEC)=-27389.805 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=58.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21740.631 grad(E)=0.895 E(BOND)=684.875 E(ANGL)=242.255 | | E(DIHE)=2819.329 E(IMPR)=59.768 E(VDW )=1781.114 E(ELEC)=-27390.620 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=58.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21741.521 grad(E)=1.345 E(BOND)=685.444 E(ANGL)=242.545 | | E(DIHE)=2819.263 E(IMPR)=60.506 E(VDW )=1783.119 E(ELEC)=-27394.917 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=58.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21741.845 grad(E)=0.834 E(BOND)=685.150 E(ANGL)=242.369 | | E(DIHE)=2819.283 E(IMPR)=59.827 E(VDW )=1782.425 E(ELEC)=-27393.456 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=58.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21743.189 grad(E)=0.657 E(BOND)=685.326 E(ANGL)=242.237 | | E(DIHE)=2819.317 E(IMPR)=59.698 E(VDW )=1783.647 E(ELEC)=-27395.876 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=58.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21743.300 grad(E)=0.850 E(BOND)=685.494 E(ANGL)=242.245 | | E(DIHE)=2819.333 E(IMPR)=59.872 E(VDW )=1784.122 E(ELEC)=-27396.797 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=57.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.687 grad(E)=0.894 E(BOND)=685.663 E(ANGL)=241.807 | | E(DIHE)=2819.370 E(IMPR)=59.872 E(VDW )=1785.959 E(ELEC)=-27399.767 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=57.939 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21744.690 grad(E)=0.853 E(BOND)=685.642 E(ANGL)=241.818 | | E(DIHE)=2819.368 E(IMPR)=59.832 E(VDW )=1785.875 E(ELEC)=-27399.634 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=57.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21746.357 grad(E)=0.641 E(BOND)=685.593 E(ANGL)=241.519 | | E(DIHE)=2819.287 E(IMPR)=59.494 E(VDW )=1787.851 E(ELEC)=-27402.552 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=57.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21746.426 grad(E)=0.771 E(BOND)=685.668 E(ANGL)=241.508 | | E(DIHE)=2819.270 E(IMPR)=59.585 E(VDW )=1788.352 E(ELEC)=-27403.275 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=57.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21748.120 grad(E)=0.595 E(BOND)=686.213 E(ANGL)=241.844 | | E(DIHE)=2818.992 E(IMPR)=59.186 E(VDW )=1790.365 E(ELEC)=-27407.228 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=58.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21748.187 grad(E)=0.715 E(BOND)=686.451 E(ANGL)=241.993 | | E(DIHE)=2818.930 E(IMPR)=59.238 E(VDW )=1790.866 E(ELEC)=-27408.187 | | E(HARM)=0.000 E(CDIH)=4.483 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21749.485 grad(E)=1.033 E(BOND)=687.746 E(ANGL)=242.285 | | E(DIHE)=2818.628 E(IMPR)=59.630 E(VDW )=1792.851 E(ELEC)=-27413.245 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=58.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21749.511 grad(E)=0.902 E(BOND)=687.540 E(ANGL)=242.217 | | E(DIHE)=2818.664 E(IMPR)=59.485 E(VDW )=1792.602 E(ELEC)=-27412.625 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=58.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.550 grad(E)=0.890 E(BOND)=688.375 E(ANGL)=242.366 | | E(DIHE)=2818.460 E(IMPR)=59.535 E(VDW )=1794.378 E(ELEC)=-27416.436 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=58.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21750.601 grad(E)=0.713 E(BOND)=688.183 E(ANGL)=242.312 | | E(DIHE)=2818.495 E(IMPR)=59.370 E(VDW )=1794.057 E(ELEC)=-27415.759 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=58.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21751.668 grad(E)=0.521 E(BOND)=687.704 E(ANGL)=242.036 | | E(DIHE)=2818.512 E(IMPR)=59.115 E(VDW )=1794.999 E(ELEC)=-27416.860 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=58.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.188 grad(E)=0.753 E(BOND)=687.385 E(ANGL)=241.874 | | E(DIHE)=2818.544 E(IMPR)=59.086 E(VDW )=1796.290 E(ELEC)=-27418.332 | | E(HARM)=0.000 E(CDIH)=4.646 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21752.822 grad(E)=1.432 E(BOND)=686.833 E(ANGL)=241.787 | | E(DIHE)=2818.554 E(IMPR)=59.759 E(VDW )=1798.405 E(ELEC)=-27421.150 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=58.373 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21753.180 grad(E)=0.850 E(BOND)=686.956 E(ANGL)=241.761 | | E(DIHE)=2818.548 E(IMPR)=59.072 E(VDW )=1797.599 E(ELEC)=-27420.095 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=58.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.558 grad(E)=0.524 E(BOND)=686.837 E(ANGL)=241.807 | | E(DIHE)=2818.431 E(IMPR)=58.931 E(VDW )=1798.863 E(ELEC)=-27422.338 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=58.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21754.803 grad(E)=0.664 E(BOND)=686.968 E(ANGL)=241.969 | | E(DIHE)=2818.362 E(IMPR)=59.088 E(VDW )=1799.686 E(ELEC)=-27423.758 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=58.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21756.128 grad(E)=0.511 E(BOND)=686.945 E(ANGL)=242.100 | | E(DIHE)=2818.349 E(IMPR)=58.964 E(VDW )=1801.028 E(ELEC)=-27426.407 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=58.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21756.306 grad(E)=0.695 E(BOND)=687.095 E(ANGL)=242.274 | | E(DIHE)=2818.347 E(IMPR)=59.117 E(VDW )=1801.747 E(ELEC)=-27427.792 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=58.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-21756.981 grad(E)=1.250 E(BOND)=686.599 E(ANGL)=242.503 | | E(DIHE)=2818.272 E(IMPR)=59.644 E(VDW )=1803.892 E(ELEC)=-27430.773 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=58.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21757.275 grad(E)=0.769 E(BOND)=686.670 E(ANGL)=242.357 | | E(DIHE)=2818.296 E(IMPR)=59.113 E(VDW )=1803.120 E(ELEC)=-27429.718 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=58.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21758.214 grad(E)=0.701 E(BOND)=686.163 E(ANGL)=242.277 | | E(DIHE)=2818.157 E(IMPR)=59.114 E(VDW )=1804.538 E(ELEC)=-27431.299 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=58.170 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21758.215 grad(E)=0.679 E(BOND)=686.172 E(ANGL)=242.276 | | E(DIHE)=2818.161 E(IMPR)=59.095 E(VDW )=1804.494 E(ELEC)=-27431.251 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=58.170 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.203 grad(E)=0.542 E(BOND)=686.100 E(ANGL)=242.075 | | E(DIHE)=2818.013 E(IMPR)=59.014 E(VDW )=1805.490 E(ELEC)=-27432.713 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=58.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21759.339 grad(E)=0.746 E(BOND)=686.161 E(ANGL)=242.034 | | E(DIHE)=2817.937 E(IMPR)=59.175 E(VDW )=1806.027 E(ELEC)=-27433.487 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=58.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21760.298 grad(E)=0.779 E(BOND)=687.023 E(ANGL)=242.006 | | E(DIHE)=2817.756 E(IMPR)=59.168 E(VDW )=1807.567 E(ELEC)=-27436.690 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=58.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21760.319 grad(E)=0.673 E(BOND)=686.887 E(ANGL)=241.991 | | E(DIHE)=2817.778 E(IMPR)=59.076 E(VDW )=1807.367 E(ELEC)=-27436.281 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=58.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21761.431 grad(E)=0.474 E(BOND)=687.675 E(ANGL)=242.043 | | E(DIHE)=2817.685 E(IMPR)=58.984 E(VDW )=1808.491 E(ELEC)=-27439.217 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=58.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.630 grad(E)=0.646 E(BOND)=688.344 E(ANGL)=242.191 | | E(DIHE)=2817.630 E(IMPR)=59.125 E(VDW )=1809.221 E(ELEC)=-27441.086 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=58.148 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21762.399 grad(E)=1.044 E(BOND)=688.922 E(ANGL)=242.271 | | E(DIHE)=2817.647 E(IMPR)=59.448 E(VDW )=1811.167 E(ELEC)=-27444.690 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=58.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21762.512 grad(E)=0.752 E(BOND)=688.711 E(ANGL)=242.211 | | E(DIHE)=2817.641 E(IMPR)=59.157 E(VDW )=1810.650 E(ELEC)=-27443.744 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=58.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.545 grad(E)=0.534 E(BOND)=688.698 E(ANGL)=242.042 | | E(DIHE)=2817.701 E(IMPR)=58.984 E(VDW )=1812.056 E(ELEC)=-27445.804 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=58.138 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21763.576 grad(E)=0.626 E(BOND)=688.743 E(ANGL)=242.040 | | E(DIHE)=2817.714 E(IMPR)=59.042 E(VDW )=1812.353 E(ELEC)=-27446.231 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=58.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21764.547 grad(E)=0.491 E(BOND)=688.593 E(ANGL)=241.785 | | E(DIHE)=2817.808 E(IMPR)=58.884 E(VDW )=1813.450 E(ELEC)=-27447.884 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=58.174 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21764.671 grad(E)=0.665 E(BOND)=688.615 E(ANGL)=241.715 | | E(DIHE)=2817.858 E(IMPR)=58.997 E(VDW )=1814.015 E(ELEC)=-27448.717 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=58.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21765.412 grad(E)=1.017 E(BOND)=688.883 E(ANGL)=241.743 | | E(DIHE)=2817.873 E(IMPR)=59.301 E(VDW )=1815.660 E(ELEC)=-27451.797 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=58.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21765.498 grad(E)=0.753 E(BOND)=688.764 E(ANGL)=241.703 | | E(DIHE)=2817.868 E(IMPR)=59.057 E(VDW )=1815.254 E(ELEC)=-27451.048 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=58.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.412 grad(E)=0.565 E(BOND)=689.051 E(ANGL)=241.855 | | E(DIHE)=2817.824 E(IMPR)=59.024 E(VDW )=1816.530 E(ELEC)=-27453.576 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=58.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21766.422 grad(E)=0.624 E(BOND)=689.105 E(ANGL)=241.885 | | E(DIHE)=2817.819 E(IMPR)=59.079 E(VDW )=1816.680 E(ELEC)=-27453.869 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=58.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.384 grad(E)=0.428 E(BOND)=689.043 E(ANGL)=241.904 | | E(DIHE)=2817.788 E(IMPR)=58.964 E(VDW )=1817.655 E(ELEC)=-27455.533 | | E(HARM)=0.000 E(CDIH)=4.632 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.738 grad(E)=0.571 E(BOND)=689.226 E(ANGL)=242.078 | | E(DIHE)=2817.761 E(IMPR)=59.067 E(VDW )=1818.721 E(ELEC)=-27457.309 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=58.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-21768.692 grad(E)=0.780 E(BOND)=688.661 E(ANGL)=241.264 | | E(DIHE)=2817.823 E(IMPR)=59.303 E(VDW )=1820.299 E(ELEC)=-27458.894 | | E(HARM)=0.000 E(CDIH)=4.696 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21768.709 grad(E)=0.684 E(BOND)=688.691 E(ANGL)=241.337 | | E(DIHE)=2817.815 E(IMPR)=59.213 E(VDW )=1820.108 E(ELEC)=-27458.706 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=58.154 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.203 grad(E)=0.922 E(BOND)=688.276 E(ANGL)=241.091 | | E(DIHE)=2817.970 E(IMPR)=59.227 E(VDW )=1821.518 E(ELEC)=-27460.185 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=58.138 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21769.360 grad(E)=0.578 E(BOND)=688.358 E(ANGL)=241.138 | | E(DIHE)=2817.918 E(IMPR)=59.002 E(VDW )=1821.048 E(ELEC)=-27459.700 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=58.142 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.076 grad(E)=0.414 E(BOND)=688.163 E(ANGL)=241.364 | | E(DIHE)=2818.011 E(IMPR)=58.725 E(VDW )=1821.730 E(ELEC)=-27460.848 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=58.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.375 grad(E)=0.585 E(BOND)=688.118 E(ANGL)=241.748 | | E(DIHE)=2818.126 E(IMPR)=58.613 E(VDW )=1822.551 E(ELEC)=-27462.204 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=58.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21770.911 grad(E)=1.044 E(BOND)=688.761 E(ANGL)=242.171 | | E(DIHE)=2818.131 E(IMPR)=58.973 E(VDW )=1824.022 E(ELEC)=-27465.471 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=57.953 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21771.065 grad(E)=0.686 E(BOND)=688.495 E(ANGL)=241.999 | | E(DIHE)=2818.127 E(IMPR)=58.640 E(VDW )=1823.545 E(ELEC)=-27464.426 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=57.981 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21771.849 grad(E)=0.514 E(BOND)=689.074 E(ANGL)=241.914 | | E(DIHE)=2818.091 E(IMPR)=58.625 E(VDW )=1824.490 E(ELEC)=-27466.554 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=57.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21771.865 grad(E)=0.585 E(BOND)=689.193 E(ANGL)=241.918 | | E(DIHE)=2818.086 E(IMPR)=58.685 E(VDW )=1824.642 E(ELEC)=-27466.893 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=57.939 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.585 grad(E)=0.497 E(BOND)=689.376 E(ANGL)=241.472 | | E(DIHE)=2818.092 E(IMPR)=58.656 E(VDW )=1825.449 E(ELEC)=-27468.157 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=57.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21772.634 grad(E)=0.631 E(BOND)=689.481 E(ANGL)=241.352 | | E(DIHE)=2818.096 E(IMPR)=58.758 E(VDW )=1825.722 E(ELEC)=-27468.578 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=57.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21773.384 grad(E)=0.577 E(BOND)=689.517 E(ANGL)=240.970 | | E(DIHE)=2818.020 E(IMPR)=58.803 E(VDW )=1826.836 E(ELEC)=-27470.092 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=57.953 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21773.385 grad(E)=0.564 E(BOND)=689.512 E(ANGL)=240.976 | | E(DIHE)=2818.021 E(IMPR)=58.792 E(VDW )=1826.811 E(ELEC)=-27470.058 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=57.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21774.179 grad(E)=0.401 E(BOND)=689.565 E(ANGL)=241.034 | | E(DIHE)=2817.841 E(IMPR)=58.792 E(VDW )=1827.697 E(ELEC)=-27471.683 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=57.981 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21774.277 grad(E)=0.528 E(BOND)=689.679 E(ANGL)=241.119 | | E(DIHE)=2817.756 E(IMPR)=58.926 E(VDW )=1828.143 E(ELEC)=-27472.484 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=57.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21775.094 grad(E)=0.593 E(BOND)=690.193 E(ANGL)=241.313 | | E(DIHE)=2817.659 E(IMPR)=58.988 E(VDW )=1829.296 E(ELEC)=-27475.237 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=58.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21775.095 grad(E)=0.618 E(BOND)=690.226 E(ANGL)=241.328 | | E(DIHE)=2817.655 E(IMPR)=59.007 E(VDW )=1829.348 E(ELEC)=-27475.360 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=58.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.489 grad(E)=0.930 E(BOND)=690.493 E(ANGL)=241.421 | | E(DIHE)=2817.699 E(IMPR)=59.184 E(VDW )=1830.651 E(ELEC)=-27477.724 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=58.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21775.634 grad(E)=0.579 E(BOND)=690.356 E(ANGL)=241.361 | | E(DIHE)=2817.683 E(IMPR)=58.926 E(VDW )=1830.202 E(ELEC)=-27476.918 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=58.088 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21776.317 grad(E)=0.395 E(BOND)=689.974 E(ANGL)=241.205 | | E(DIHE)=2817.698 E(IMPR)=58.778 E(VDW )=1830.963 E(ELEC)=-27477.681 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=58.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21776.465 grad(E)=0.536 E(BOND)=689.802 E(ANGL)=241.163 | | E(DIHE)=2817.712 E(IMPR)=58.820 E(VDW )=1831.527 E(ELEC)=-27478.234 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=58.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21777.038 grad(E)=0.742 E(BOND)=689.236 E(ANGL)=240.988 | | E(DIHE)=2817.640 E(IMPR)=58.909 E(VDW )=1832.610 E(ELEC)=-27479.139 | | E(HARM)=0.000 E(CDIH)=4.554 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21777.059 grad(E)=0.620 E(BOND)=689.304 E(ANGL)=241.002 | | E(DIHE)=2817.651 E(IMPR)=58.824 E(VDW )=1832.437 E(ELEC)=-27478.997 | | E(HARM)=0.000 E(CDIH)=4.565 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21777.689 grad(E)=0.476 E(BOND)=689.104 E(ANGL)=241.064 | | E(DIHE)=2817.628 E(IMPR)=58.602 E(VDW )=1833.276 E(ELEC)=-27480.101 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=58.202 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21777.692 grad(E)=0.504 E(BOND)=689.101 E(ANGL)=241.075 | | E(DIHE)=2817.627 E(IMPR)=58.609 E(VDW )=1833.331 E(ELEC)=-27480.171 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=58.205 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.289 grad(E)=0.348 E(BOND)=689.210 E(ANGL)=241.182 | | E(DIHE)=2817.702 E(IMPR)=58.405 E(VDW )=1833.813 E(ELEC)=-27481.394 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=58.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21778.424 grad(E)=0.472 E(BOND)=689.385 E(ANGL)=241.321 | | E(DIHE)=2817.764 E(IMPR)=58.397 E(VDW )=1834.181 E(ELEC)=-27482.310 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=58.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21779.138 grad(E)=0.457 E(BOND)=689.511 E(ANGL)=241.217 | | E(DIHE)=2817.807 E(IMPR)=58.262 E(VDW )=1834.812 E(ELEC)=-27483.593 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=58.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21779.147 grad(E)=0.510 E(BOND)=689.553 E(ANGL)=241.221 | | E(DIHE)=2817.813 E(IMPR)=58.279 E(VDW )=1834.893 E(ELEC)=-27483.753 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=58.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21779.404 grad(E)=1.002 E(BOND)=689.616 E(ANGL)=240.842 | | E(DIHE)=2817.817 E(IMPR)=58.628 E(VDW )=1835.436 E(ELEC)=-27484.537 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=58.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21779.587 grad(E)=0.578 E(BOND)=689.548 E(ANGL)=240.962 | | E(DIHE)=2817.814 E(IMPR)=58.288 E(VDW )=1835.220 E(ELEC)=-27484.231 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=58.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-21780.177 grad(E)=0.366 E(BOND)=689.564 E(ANGL)=240.698 | | E(DIHE)=2817.780 E(IMPR)=58.168 E(VDW )=1835.487 E(ELEC)=-27484.648 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=58.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21780.255 grad(E)=0.466 E(BOND)=689.643 E(ANGL)=240.606 | | E(DIHE)=2817.764 E(IMPR)=58.204 E(VDW )=1835.630 E(ELEC)=-27484.862 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=58.214 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21780.783 grad(E)=0.469 E(BOND)=689.823 E(ANGL)=240.562 | | E(DIHE)=2817.735 E(IMPR)=58.308 E(VDW )=1835.902 E(ELEC)=-27485.856 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=58.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21780.812 grad(E)=0.590 E(BOND)=689.906 E(ANGL)=240.568 | | E(DIHE)=2817.727 E(IMPR)=58.412 E(VDW )=1835.984 E(ELEC)=-27486.147 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=58.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.356 grad(E)=0.475 E(BOND)=690.332 E(ANGL)=240.780 | | E(DIHE)=2817.719 E(IMPR)=58.422 E(VDW )=1836.377 E(ELEC)=-27487.698 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=58.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21781.356 grad(E)=0.465 E(BOND)=690.319 E(ANGL)=240.773 | | E(DIHE)=2817.719 E(IMPR)=58.414 E(VDW )=1836.368 E(ELEC)=-27487.663 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=58.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.855 grad(E)=0.359 E(BOND)=690.338 E(ANGL)=240.885 | | E(DIHE)=2817.658 E(IMPR)=58.372 E(VDW )=1836.598 E(ELEC)=-27488.371 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=58.075 | | 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= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.000 grad(E)=0.537 E(BOND)=690.446 E(ANGL)=241.040 | | E(DIHE)=2817.606 E(IMPR)=58.477 E(VDW )=1836.813 E(ELEC)=-27489.006 | | E(HARM)=0.000 E(CDIH)=4.596 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21782.423 grad(E)=0.668 E(BOND)=690.384 E(ANGL)=241.146 | | E(DIHE)=2817.439 E(IMPR)=58.526 E(VDW )=1837.266 E(ELEC)=-27489.732 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=57.939 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21782.480 grad(E)=0.481 E(BOND)=690.370 E(ANGL)=241.098 | | E(DIHE)=2817.480 E(IMPR)=58.407 E(VDW )=1837.148 E(ELEC)=-27489.549 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=57.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.014 grad(E)=0.349 E(BOND)=690.070 E(ANGL)=240.946 | | E(DIHE)=2817.375 E(IMPR)=58.380 E(VDW )=1837.425 E(ELEC)=-27489.753 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=57.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21783.101 grad(E)=0.475 E(BOND)=689.958 E(ANGL)=240.896 | | E(DIHE)=2817.314 E(IMPR)=58.475 E(VDW )=1837.595 E(ELEC)=-27489.873 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=57.918 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21783.500 grad(E)=0.726 E(BOND)=689.791 E(ANGL)=240.894 | | E(DIHE)=2817.425 E(IMPR)=58.492 E(VDW )=1838.092 E(ELEC)=-27490.728 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=57.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21783.550 grad(E)=0.533 E(BOND)=689.802 E(ANGL)=240.875 | | E(DIHE)=2817.396 E(IMPR)=58.392 E(VDW )=1837.965 E(ELEC)=-27490.514 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=57.914 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.970 grad(E)=0.482 E(BOND)=689.795 E(ANGL)=240.997 | | E(DIHE)=2817.532 E(IMPR)=58.261 E(VDW )=1838.373 E(ELEC)=-27491.466 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=57.918 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21783.972 grad(E)=0.452 E(BOND)=689.791 E(ANGL)=240.986 | | E(DIHE)=2817.523 E(IMPR)=58.251 E(VDW )=1838.348 E(ELEC)=-27491.408 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=57.918 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.417 grad(E)=0.308 E(BOND)=689.784 E(ANGL)=241.018 | | E(DIHE)=2817.550 E(IMPR)=58.149 E(VDW )=1838.666 E(ELEC)=-27492.127 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=57.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.562 grad(E)=0.410 E(BOND)=689.872 E(ANGL)=241.112 | | E(DIHE)=2817.579 E(IMPR)=58.169 E(VDW )=1838.984 E(ELEC)=-27492.827 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=57.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21785.084 grad(E)=0.423 E(BOND)=689.634 E(ANGL)=240.780 | | E(DIHE)=2817.564 E(IMPR)=58.169 E(VDW )=1839.480 E(ELEC)=-27493.281 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=57.919 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21785.086 grad(E)=0.454 E(BOND)=689.628 E(ANGL)=240.762 | | E(DIHE)=2817.563 E(IMPR)=58.185 E(VDW )=1839.519 E(ELEC)=-27493.315 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=57.919 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21785.307 grad(E)=0.774 E(BOND)=689.515 E(ANGL)=240.371 | | E(DIHE)=2817.569 E(IMPR)=58.478 E(VDW )=1840.022 E(ELEC)=-27493.870 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=57.943 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21785.418 grad(E)=0.463 E(BOND)=689.524 E(ANGL)=240.495 | | E(DIHE)=2817.565 E(IMPR)=58.235 E(VDW )=1839.835 E(ELEC)=-27493.668 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=57.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.859 grad(E)=0.323 E(BOND)=689.538 E(ANGL)=240.345 | | E(DIHE)=2817.583 E(IMPR)=58.212 E(VDW )=1840.154 E(ELEC)=-27494.310 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=57.964 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21785.912 grad(E)=0.420 E(BOND)=689.591 E(ANGL)=240.298 | | E(DIHE)=2817.593 E(IMPR)=58.281 E(VDW )=1840.312 E(ELEC)=-27494.620 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=57.979 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21786.349 grad(E)=0.431 E(BOND)=689.848 E(ANGL)=240.430 | | E(DIHE)=2817.617 E(IMPR)=58.275 E(VDW )=1840.611 E(ELEC)=-27495.791 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=58.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21786.353 grad(E)=0.471 E(BOND)=689.883 E(ANGL)=240.449 | | E(DIHE)=2817.619 E(IMPR)=58.296 E(VDW )=1840.641 E(ELEC)=-27495.907 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=58.029 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.619 grad(E)=0.645 E(BOND)=690.188 E(ANGL)=240.583 | | E(DIHE)=2817.634 E(IMPR)=58.374 E(VDW )=1840.866 E(ELEC)=-27496.954 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=58.074 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21786.668 grad(E)=0.443 E(BOND)=690.081 E(ANGL)=240.532 | | E(DIHE)=2817.629 E(IMPR)=58.262 E(VDW )=1840.800 E(ELEC)=-27496.657 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=58.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.061 grad(E)=0.295 E(BOND)=690.156 E(ANGL)=240.410 | | E(DIHE)=2817.647 E(IMPR)=58.170 E(VDW )=1840.863 E(ELEC)=-27497.005 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=58.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21787.151 grad(E)=0.386 E(BOND)=690.279 E(ANGL)=240.357 | | E(DIHE)=2817.662 E(IMPR)=58.191 E(VDW )=1840.915 E(ELEC)=-27497.266 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=58.099 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21787.589 grad(E)=0.367 E(BOND)=690.225 E(ANGL)=240.017 | | E(DIHE)=2817.660 E(IMPR)=58.206 E(VDW )=1840.929 E(ELEC)=-27497.367 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=58.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21787.606 grad(E)=0.444 E(BOND)=690.238 E(ANGL)=239.952 | | E(DIHE)=2817.660 E(IMPR)=58.252 E(VDW )=1840.934 E(ELEC)=-27497.390 | | E(HARM)=0.000 E(CDIH)=4.623 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21787.922 grad(E)=0.578 E(BOND)=690.235 E(ANGL)=239.911 | | E(DIHE)=2817.626 E(IMPR)=58.337 E(VDW )=1840.958 E(ELEC)=-27497.778 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=58.153 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21787.955 grad(E)=0.431 E(BOND)=690.216 E(ANGL)=239.908 | | E(DIHE)=2817.634 E(IMPR)=58.245 E(VDW )=1840.951 E(ELEC)=-27497.688 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=58.146 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21788.369 grad(E)=0.328 E(BOND)=690.231 E(ANGL)=240.151 | | E(DIHE)=2817.583 E(IMPR)=58.176 E(VDW )=1840.988 E(ELEC)=-27498.303 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=58.170 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21788.407 grad(E)=0.422 E(BOND)=690.274 E(ANGL)=240.273 | | E(DIHE)=2817.563 E(IMPR)=58.208 E(VDW )=1841.006 E(ELEC)=-27498.551 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=58.180 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 802898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21788.591 grad(E)=0.718 E(BOND)=690.337 E(ANGL)=240.509 | | E(DIHE)=2817.399 E(IMPR)=58.520 E(VDW )=1840.988 E(ELEC)=-27499.208 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=58.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21788.685 grad(E)=0.428 E(BOND)=690.288 E(ANGL)=240.406 | | E(DIHE)=2817.459 E(IMPR)=58.289 E(VDW )=1840.992 E(ELEC)=-27498.967 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=58.205 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21789.039 grad(E)=0.295 E(BOND)=690.188 E(ANGL)=240.361 | | E(DIHE)=2817.368 E(IMPR)=58.278 E(VDW )=1840.950 E(ELEC)=-27499.062 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=58.231 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21789.067 grad(E)=0.367 E(BOND)=690.182 E(ANGL)=240.363 | | E(DIHE)=2817.336 E(IMPR)=58.321 E(VDW )=1840.936 E(ELEC)=-27499.095 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=58.241 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21789.374 grad(E)=0.398 E(BOND)=689.794 E(ANGL)=240.202 | | E(DIHE)=2817.368 E(IMPR)=58.227 E(VDW )=1840.905 E(ELEC)=-27498.788 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=58.262 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21789.376 grad(E)=0.437 E(BOND)=689.760 E(ANGL)=240.189 | | E(DIHE)=2817.372 E(IMPR)=58.235 E(VDW )=1840.902 E(ELEC)=-27498.755 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=58.264 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21789.697 grad(E)=0.365 E(BOND)=689.413 E(ANGL)=240.112 | | E(DIHE)=2817.397 E(IMPR)=58.128 E(VDW )=1840.902 E(ELEC)=-27498.583 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=58.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21789.697 grad(E)=0.377 E(BOND)=689.404 E(ANGL)=240.111 | | E(DIHE)=2817.398 E(IMPR)=58.131 E(VDW )=1840.902 E(ELEC)=-27498.577 | | E(HARM)=0.000 E(CDIH)=4.652 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.972 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.987 ========== spectrum 1 restraint 94 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB1 R= 3.368 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.258 E(NOE)= 3.322 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.210 E(NOE)= 2.203 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.256 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.266 E(NOE)= 3.539 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($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= 2.930 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.130 E(NOE)= 0.843 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.910 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.148 E(NOE)= 1.090 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.987 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.972 ========== 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)= 1.155 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.987 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.247 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.137 E(NOE)= 0.944 ========== spectrum 1 restraint 94 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB1 R= 3.368 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.258 E(NOE)= 3.322 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.567 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.117 E(NOE)= 0.679 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.434 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.134 E(NOE)= 0.897 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.840 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.140 E(NOE)= 0.982 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.210 E(NOE)= 2.203 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.689 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.139 E(NOE)= 0.967 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.887 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.127 E(NOE)= 0.811 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.362 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.192 E(NOE)= 1.844 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.808 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.256 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.266 E(NOE)= 3.539 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.165 E(NOE)= 1.357 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.895 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.185 E(NOE)= 1.711 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.644 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.104 E(NOE)= 0.536 ========== spectrum 1 restraint 448 ========== set-i-atoms 46 THR HG21 46 THR HG22 46 THR HG23 set-j-atoms 76 ASP HA R= 4.525 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.703 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.133 E(NOE)= 0.889 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.572 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.469 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.109 E(NOE)= 0.589 ========== 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)= 1.096 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.441 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.141 E(NOE)= 1.000 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.182 E(NOE)= 1.656 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.581 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.657 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.177 E(NOE)= 1.562 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.361 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.151 E(NOE)= 1.145 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.413 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.173 E(NOE)= 1.491 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.533 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.337 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.197 E(NOE)= 1.947 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.281788E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.642 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.642469 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 N | 39 CA ) 1.407 1.458 -0.051 0.656 250.000 ( 40 N | 40 CA ) 1.394 1.458 -0.064 1.027 250.000 ( 39 C | 40 N ) 1.268 1.329 -0.061 0.923 250.000 ( 80 N | 80 CA ) 1.406 1.458 -0.052 0.665 250.000 ( 97 N | 97 CA ) 1.404 1.458 -0.054 0.719 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187834E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 N | 7 CA | 7 C ) 105.783 111.140 -5.357 2.185 250.000 ( 9 N | 9 CA | 9 C ) 105.632 111.140 -5.508 2.310 250.000 ( 15 N | 15 CA | 15 C ) 105.664 111.140 -5.475 2.283 250.000 ( 14 C | 15 N | 15 CA ) 127.839 121.654 6.185 2.913 250.000 ( 31 HN | 31 N | 31 CA ) 113.504 119.237 -5.733 0.501 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.545 109.283 -5.738 0.501 50.000 ( 30 C | 31 N | 31 HN ) 124.863 119.249 5.614 0.480 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.053 108.693 6.360 0.616 50.000 ( 46 CA | 46 CB | 46 HB ) 102.713 108.278 -5.564 0.472 50.000 ( 65 N | 65 CA | 65 CB ) 115.683 110.476 5.206 2.064 250.000 ( 74 N | 74 CA | 74 HA ) 115.617 108.051 7.566 0.872 50.000 ( 74 CD | 74 CE | 74 HE1 ) 98.223 108.724 -10.501 1.679 50.000 ( 80 HN | 80 N | 80 CA ) 113.748 119.237 -5.488 0.459 50.000 ( 94 CA | 94 CB | 94 HB ) 103.236 108.278 -5.041 0.387 50.000 ( 97 HN | 97 N | 97 CA ) 113.557 119.237 -5.680 0.491 50.000 ( 100 N | 100 CA | 100 HA ) 101.748 108.051 -6.303 0.605 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.437 109.283 -6.846 0.714 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.682 109.283 -7.601 0.880 50.000 ( 123 CB | 123 CG | 123 HG ) 101.216 109.249 -8.032 0.983 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.063 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06318 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 173.702 180.000 6.298 1.208 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -169.658 180.000 -10.342 3.258 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 172.438 180.000 7.562 1.742 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -173.135 180.000 -6.865 1.436 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.943 180.000 5.057 0.779 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 169.761 180.000 10.239 3.193 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.458 180.000 -5.542 0.935 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.736 180.000 5.264 0.844 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 173.976 180.000 6.024 1.106 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.637 180.000 5.363 0.876 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 172.920 180.000 7.080 1.527 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -172.681 180.000 -7.319 1.632 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.176 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17564 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) 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 5884 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5884 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 199444 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4396.449 grad(E)=2.512 E(BOND)=62.073 E(ANGL)=190.313 | | E(DIHE)=563.480 E(IMPR)=58.131 E(VDW )=-528.636 E(ELEC)=-4804.744 | | E(HARM)=0.000 E(CDIH)=4.652 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 | ------------------------------------------------------------------------------- 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 5884 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_4.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= 5884 current= 0 HEAP: maximum use= 2730875 current use= 822672 X-PLOR: total CPU time= 2258.5799 s X-PLOR: entry time at 09:25:49 11-Sep-04 X-PLOR: exit time at 10:03:29 11-Sep-04