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 01:13:35 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/c79a/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 01:15:11 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/c79/analyzed_input/analyzed_4.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2716.12 COOR>REMARK E-NOE_restraints: 35.5753 COOR>REMARK E-CDIH_restraints: 2.62902 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.211351E-02 COOR>REMARK RMS-CDIH_restraints: 0.482968 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 17 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: 9-Sep-04 22:25:04 created by user: COOR>ATOM 1 HA MET 1 1.617 -0.708 -1.920 1.00 0.00 COOR>ATOM 2 CB MET 1 2.024 1.395 -1.871 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 78.830000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.838000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.495000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.739000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 29.130000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.840000 X-PLOR>evaluate ($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= 2047(MAXA= 36000) NBOND= 2043(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 157(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= 2695(MAXA= 36000) NBOND= 2475(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 373(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= 2140(MAXA= 36000) NBOND= 2105(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 188(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= 2788(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 404(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= 2140(MAXA= 36000) NBOND= 2105(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 188(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= 2788(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 404(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= 2140(MAXA= 36000) NBOND= 2105(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 188(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= 2788(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 404(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= 2194(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3686(MAXT= 36000) NGRP= 206(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= 2842(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 3902(MAXT= 36000) NGRP= 422(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2251(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 225(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= 2899(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 441(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= 2404(MAXA= 36000) NBOND= 2281(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 276(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= 3052(MAXA= 36000) NBOND= 2713(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 492(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= 2542(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 322(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= 3190(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 538(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= 2542(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 322(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= 3190(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 538(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= 2542(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 322(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= 3190(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 538(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= 2638(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3834(MAXT= 36000) NGRP= 354(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= 3286(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 570(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= 2719(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 381(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= 3367(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 4077(MAXT= 36000) NGRP= 597(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= 2719(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 381(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= 3367(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 4077(MAXT= 36000) NGRP= 597(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= 2719(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 381(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= 3367(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 4077(MAXT= 36000) NGRP= 597(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= 2725(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 383(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= 3373(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 599(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= 2833(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 419(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= 3481(MAXA= 36000) NBOND= 2999(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 635(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= 2890(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 438(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= 3538(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 654(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= 2890(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 438(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= 3538(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 654(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= 3028(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 484(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= 3676(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 700(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= 3316(MAXA= 36000) NBOND= 2889(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 580(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= 3964(MAXA= 36000) NBOND= 3321(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 796(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= 3445(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 623(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= 4093(MAXA= 36000) NBOND= 3407(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 839(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= 3445(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 623(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= 4093(MAXA= 36000) NBOND= 3407(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 839(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= 3508(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 4124(MAXT= 36000) NGRP= 644(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= 4156(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 4340(MAXT= 36000) NGRP= 860(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4297(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 4387(MAXT= 36000) NGRP= 907(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= 3652(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 4172(MAXT= 36000) NGRP= 692(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= 4300(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 4388(MAXT= 36000) NGRP= 908(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= 3652(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 4172(MAXT= 36000) NGRP= 692(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= 4300(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 4388(MAXT= 36000) NGRP= 908(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4429(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4431(MAXT= 36000) NGRP= 951(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= 3985(MAXA= 36000) NBOND= 3335(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 803(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= 4633(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4499(MAXT= 36000) NGRP= 1019(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= 4111(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 845(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= 4759(MAXA= 36000) NBOND= 3851(MAXB= 36000) NTHETA= 4541(MAXT= 36000) NGRP= 1061(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= 4111(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 845(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= 4759(MAXA= 36000) NBOND= 3851(MAXB= 36000) NTHETA= 4541(MAXT= 36000) NGRP= 1061(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= 4300(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 4388(MAXT= 36000) NGRP= 908(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= 4948(MAXA= 36000) NBOND= 3977(MAXB= 36000) NTHETA= 4604(MAXT= 36000) NGRP= 1124(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= 4300(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 4388(MAXT= 36000) NGRP= 908(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= 4948(MAXA= 36000) NBOND= 3977(MAXB= 36000) NTHETA= 4604(MAXT= 36000) NGRP= 1124(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= 4528(MAXA= 36000) NBOND= 3697(MAXB= 36000) NTHETA= 4464(MAXT= 36000) NGRP= 984(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= 5176(MAXA= 36000) NBOND= 4129(MAXB= 36000) NTHETA= 4680(MAXT= 36000) NGRP= 1200(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4472(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5200(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4688(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4624(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1016(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= 5272(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 4712(MAXT= 36000) NGRP= 1232(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= 4804(MAXA= 36000) NBOND= 3881(MAXB= 36000) NTHETA= 4556(MAXT= 36000) NGRP= 1076(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= 5452(MAXA= 36000) NBOND= 4313(MAXB= 36000) NTHETA= 4772(MAXT= 36000) NGRP= 1292(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= 4906(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4590(MAXT= 36000) NGRP= 1110(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= 5554(MAXA= 36000) NBOND= 4381(MAXB= 36000) NTHETA= 4806(MAXT= 36000) NGRP= 1326(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= 4906(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4590(MAXT= 36000) NGRP= 1110(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= 5554(MAXA= 36000) NBOND= 4381(MAXB= 36000) NTHETA= 4806(MAXT= 36000) NGRP= 1326(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= 4942(MAXA= 36000) NBOND= 3973(MAXB= 36000) NTHETA= 4602(MAXT= 36000) NGRP= 1122(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= 5590(MAXA= 36000) NBOND= 4405(MAXB= 36000) NTHETA= 4818(MAXT= 36000) NGRP= 1338(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= 5059(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4641(MAXT= 36000) NGRP= 1161(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= 5707(MAXA= 36000) NBOND= 4483(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1377(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5131(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1185(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= 5779(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 4881(MAXT= 36000) NGRP= 1401(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= 5131(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 4665(MAXT= 36000) NGRP= 1185(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= 5779(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 4881(MAXT= 36000) NGRP= 1401(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= 5308(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4724(MAXT= 36000) NGRP= 1244(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= 5956(MAXA= 36000) NBOND= 4649(MAXB= 36000) NTHETA= 4940(MAXT= 36000) NGRP= 1460(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= 5506(MAXA= 36000) NBOND= 4349(MAXB= 36000) NTHETA= 4790(MAXT= 36000) NGRP= 1310(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= 6154(MAXA= 36000) NBOND= 4781(MAXB= 36000) NTHETA= 5006(MAXT= 36000) NGRP= 1526(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= 5698(MAXA= 36000) NBOND= 4477(MAXB= 36000) NTHETA= 4854(MAXT= 36000) NGRP= 1374(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= 6346(MAXA= 36000) NBOND= 4909(MAXB= 36000) NTHETA= 5070(MAXT= 36000) NGRP= 1590(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= 5698(MAXA= 36000) NBOND= 4477(MAXB= 36000) NTHETA= 4854(MAXT= 36000) NGRP= 1374(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= 6346(MAXA= 36000) NBOND= 4909(MAXB= 36000) NTHETA= 5070(MAXT= 36000) NGRP= 1590(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= 5743(MAXA= 36000) NBOND= 4507(MAXB= 36000) NTHETA= 4869(MAXT= 36000) NGRP= 1389(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= 6391(MAXA= 36000) NBOND= 4939(MAXB= 36000) NTHETA= 5085(MAXT= 36000) NGRP= 1605(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= 5896(MAXA= 36000) NBOND= 4609(MAXB= 36000) NTHETA= 4920(MAXT= 36000) NGRP= 1440(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= 6544(MAXA= 36000) NBOND= 5041(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 1656(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 5971(MAXA= 36000) NBOND= 4659(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5091(MAXB= 36000) NTHETA= 5161(MAXT= 36000) NGRP= 1681(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= 5980(MAXA= 36000) NBOND= 4665(MAXB= 36000) NTHETA= 4948(MAXT= 36000) NGRP= 1468(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= 6628(MAXA= 36000) NBOND= 5097(MAXB= 36000) NTHETA= 5164(MAXT= 36000) NGRP= 1684(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 6637(MAXA= 36000) NBOND= 5103(MAXB= 36000) NTHETA= 5167(MAXT= 36000) NGRP= 1687(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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= 5989(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1471(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 5989 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/c79a/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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 2 atoms have been selected out of 5989 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5989 SELRPN: 2 atoms have been selected out of 5989 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 2 atoms have been selected out of 5989 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 3 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 6 atoms have been selected out of 5989 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 5989 SELRPN: 2 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN: 1 atoms have been selected out of 5989 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/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 5989 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5989 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5989 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5989 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4029 atoms have been selected out of 5989 SELRPN: 4029 atoms have been selected out of 5989 SELRPN: 4029 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5989 SELRPN: 1960 atoms have been selected out of 5989 SELRPN: 1960 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 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 5989 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12087 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15077 exclusions, 5050 interactions(1-4) and 10027 GB exclusions NBONDS: found 572652 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11465.760 grad(E)=15.179 E(BOND)=221.988 E(ANGL)=80.986 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1123.878 E(ELEC)=-13912.838 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11556.009 grad(E)=14.174 E(BOND)=225.884 E(ANGL)=86.695 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1115.173 E(ELEC)=-14003.987 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11723.305 grad(E)=13.575 E(BOND)=327.549 E(ANGL)=231.973 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1080.625 E(ELEC)=-14383.678 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11914.723 grad(E)=12.653 E(BOND)=469.943 E(ANGL)=144.570 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1057.233 E(ELEC)=-14606.695 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11997.974 grad(E)=12.946 E(BOND)=737.469 E(ANGL)=91.083 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1031.715 E(ELEC)=-14878.467 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12272.929 grad(E)=12.618 E(BOND)=785.609 E(ANGL)=94.653 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1038.251 E(ELEC)=-15211.668 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12449.613 grad(E)=14.155 E(BOND)=1147.187 E(ANGL)=122.627 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1067.765 E(ELEC)=-15807.419 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12858.522 grad(E)=16.675 E(BOND)=997.326 E(ANGL)=205.162 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1143.385 E(ELEC)=-16224.621 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12863.214 grad(E)=15.914 E(BOND)=996.091 E(ANGL)=173.175 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1132.768 E(ELEC)=-16185.474 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13333.067 grad(E)=14.210 E(BOND)=930.485 E(ANGL)=154.746 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1188.959 E(ELEC)=-16627.483 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13333.434 grad(E)=14.328 E(BOND)=932.983 E(ANGL)=161.601 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1191.584 E(ELEC)=-16639.827 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13514.951 grad(E)=13.443 E(BOND)=627.022 E(ANGL)=143.929 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1175.519 E(ELEC)=-16481.647 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13528.361 grad(E)=12.665 E(BOND)=671.911 E(ANGL)=116.158 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1178.231 E(ELEC)=-16514.887 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13613.279 grad(E)=12.235 E(BOND)=571.194 E(ANGL)=95.775 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1173.918 E(ELEC)=-16474.392 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13632.255 grad(E)=12.550 E(BOND)=517.600 E(ANGL)=102.853 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1171.238 E(ELEC)=-16444.173 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13704.756 grad(E)=12.829 E(BOND)=439.345 E(ANGL)=193.291 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1148.072 E(ELEC)=-16505.689 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13707.263 grad(E)=12.550 E(BOND)=448.872 E(ANGL)=168.507 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1151.322 E(ELEC)=-16496.189 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13825.280 grad(E)=12.407 E(BOND)=399.829 E(ANGL)=161.110 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1135.190 E(ELEC)=-16541.636 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13926.989 grad(E)=13.273 E(BOND)=415.844 E(ANGL)=159.173 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1114.598 E(ELEC)=-16636.831 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572979 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14163.749 grad(E)=13.599 E(BOND)=582.924 E(ANGL)=134.668 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1062.073 E(ELEC)=-16963.639 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14165.238 grad(E)=13.811 E(BOND)=605.844 E(ANGL)=141.413 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1059.082 E(ELEC)=-16991.804 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14263.923 grad(E)=13.540 E(BOND)=960.826 E(ANGL)=142.911 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1001.231 E(ELEC)=-17389.117 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-14316.556 grad(E)=12.303 E(BOND)=788.029 E(ANGL)=98.360 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1019.368 E(ELEC)=-17242.539 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14367.668 grad(E)=12.124 E(BOND)=718.474 E(ANGL)=97.544 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1014.528 E(ELEC)=-17218.440 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14404.990 grad(E)=12.426 E(BOND)=636.486 E(ANGL)=106.301 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1006.444 E(ELEC)=-17174.446 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-14458.089 grad(E)=13.328 E(BOND)=564.263 E(ANGL)=168.233 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1008.197 E(ELEC)=-17219.009 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14469.447 grad(E)=12.593 E(BOND)=579.077 E(ANGL)=130.442 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1006.841 E(ELEC)=-17206.033 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14557.776 grad(E)=12.570 E(BOND)=551.046 E(ANGL)=140.952 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1019.829 E(ELEC)=-17289.829 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14571.389 grad(E)=12.941 E(BOND)=559.300 E(ANGL)=158.538 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1032.113 E(ELEC)=-17341.566 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14635.812 grad(E)=12.836 E(BOND)=527.719 E(ANGL)=122.775 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1045.196 E(ELEC)=-17351.728 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14644.896 grad(E)=12.299 E(BOND)=531.966 E(ANGL)=110.585 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1041.329 E(ELEC)=-17349.003 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14699.642 grad(E)=12.127 E(BOND)=539.699 E(ANGL)=105.160 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1045.731 E(ELEC)=-17410.458 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-14780.285 grad(E)=12.891 E(BOND)=648.397 E(ANGL)=135.751 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1071.935 E(ELEC)=-17656.594 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-14784.681 grad(E)=12.518 E(BOND)=619.435 E(ANGL)=121.136 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1066.110 E(ELEC)=-17611.587 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573473 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-14859.528 grad(E)=13.454 E(BOND)=768.123 E(ANGL)=160.603 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1113.160 E(ELEC)=-17921.640 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-14874.540 grad(E)=12.636 E(BOND)=709.524 E(ANGL)=129.067 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1096.512 E(ELEC)=-17829.870 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-14994.217 grad(E)=12.211 E(BOND)=661.599 E(ANGL)=106.588 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1140.244 E(ELEC)=-17922.873 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-15006.713 grad(E)=12.559 E(BOND)=660.274 E(ANGL)=115.125 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1165.419 E(ELEC)=-17967.757 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-15050.453 grad(E)=13.053 E(BOND)=648.639 E(ANGL)=161.192 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1238.627 E(ELEC)=-18119.137 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-15077.338 grad(E)=12.263 E(BOND)=637.107 E(ANGL)=118.972 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1207.991 E(ELEC)=-18061.634 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | 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 | ------------------------------------------------------------------------------- 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 5989 X-PLOR> vector do (refx=x) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5989 SELRPN: 0 atoms have been selected out of 5989 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17967 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15077 exclusions, 5050 interactions(1-4) and 10027 GB exclusions NBONDS: found 573664 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 =-15077.338 grad(E)=12.263 E(BOND)=637.107 E(ANGL)=118.972 | | E(DIHE)=946.037 E(IMPR)=35.985 E(VDW )=1207.991 E(ELEC)=-18061.634 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15089.473 grad(E)=12.007 E(BOND)=627.582 E(ANGL)=118.098 | | E(DIHE)=945.987 E(IMPR)=35.814 E(VDW )=1206.311 E(ELEC)=-18061.362 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=35.502 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15187.143 grad(E)=9.764 E(BOND)=551.957 E(ANGL)=111.316 | | E(DIHE)=945.538 E(IMPR)=34.304 E(VDW )=1191.431 E(ELEC)=-18058.913 | | E(HARM)=0.046 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=34.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15370.721 grad(E)=5.461 E(BOND)=433.170 E(ANGL)=104.056 | | E(DIHE)=943.663 E(IMPR)=28.595 E(VDW )=1133.283 E(ELEC)=-18048.628 | | E(HARM)=1.061 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=32.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15466.882 grad(E)=4.037 E(BOND)=397.684 E(ANGL)=102.696 | | E(DIHE)=941.707 E(IMPR)=22.410 E(VDW )=1091.567 E(ELEC)=-18055.255 | | E(HARM)=1.563 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=29.138 | | 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= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-15540.326 grad(E)=5.750 E(BOND)=411.122 E(ANGL)=112.129 | | E(DIHE)=938.031 E(IMPR)=15.507 E(VDW )=1020.756 E(ELEC)=-18067.611 | | E(HARM)=3.605 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=23.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-15716.133 grad(E)=5.373 E(BOND)=379.683 E(ANGL)=146.523 | | E(DIHE)=931.016 E(IMPR)=18.561 E(VDW )=912.666 E(ELEC)=-18136.497 | | E(HARM)=10.463 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=14.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15716.401 grad(E)=5.608 E(BOND)=382.919 E(ANGL)=149.271 | | E(DIHE)=930.736 E(IMPR)=18.782 E(VDW )=908.850 E(ELEC)=-18139.276 | | E(HARM)=10.860 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=14.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-15843.515 grad(E)=6.005 E(BOND)=377.302 E(ANGL)=189.878 | | E(DIHE)=922.819 E(IMPR)=25.262 E(VDW )=816.051 E(ELEC)=-18218.183 | | E(HARM)=24.735 E(CDIH)=10.396 E(NCS )=0.000 E(NOE )=8.225 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-15847.839 grad(E)=5.143 E(BOND)=361.515 E(ANGL)=180.054 | | E(DIHE)=923.991 E(IMPR)=23.906 E(VDW )=828.444 E(ELEC)=-18206.221 | | E(HARM)=22.119 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=8.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15959.031 grad(E)=4.741 E(BOND)=353.236 E(ANGL)=190.030 | | E(DIHE)=919.333 E(IMPR)=30.027 E(VDW )=789.373 E(ELEC)=-18287.821 | | E(HARM)=32.652 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15962.496 grad(E)=5.350 E(BOND)=366.045 E(ANGL)=195.216 | | E(DIHE)=918.387 E(IMPR)=31.545 E(VDW )=782.083 E(ELEC)=-18304.898 | | E(HARM)=35.293 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=7.163 | | 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 573723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-16037.171 grad(E)=5.851 E(BOND)=411.696 E(ANGL)=208.329 | | E(DIHE)=914.674 E(IMPR)=39.132 E(VDW )=745.029 E(ELEC)=-18418.282 | | E(HARM)=49.911 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=6.630 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-16047.712 grad(E)=4.106 E(BOND)=374.425 E(ANGL)=202.215 | | E(DIHE)=915.606 E(IMPR)=36.964 E(VDW )=754.008 E(ELEC)=-18388.873 | | E(HARM)=45.738 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=6.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16120.691 grad(E)=2.943 E(BOND)=388.125 E(ANGL)=205.168 | | E(DIHE)=913.589 E(IMPR)=41.548 E(VDW )=731.834 E(ELEC)=-18468.223 | | E(HARM)=56.323 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=6.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0003 ----------------------- | Etotal =-16139.961 grad(E)=4.045 E(BOND)=429.659 E(ANGL)=214.413 | | E(DIHE)=912.019 E(IMPR)=45.893 E(VDW )=715.140 E(ELEC)=-18535.162 | | E(HARM)=66.603 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=6.340 | | 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= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-16225.804 grad(E)=3.939 E(BOND)=446.935 E(ANGL)=214.330 | | E(DIHE)=909.897 E(IMPR)=54.947 E(VDW )=686.498 E(ELEC)=-18637.904 | | E(HARM)=90.424 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=6.336 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16225.903 grad(E)=3.811 E(BOND)=444.319 E(ANGL)=213.811 | | E(DIHE)=909.957 E(IMPR)=54.621 E(VDW )=687.317 E(ELEC)=-18634.542 | | E(HARM)=89.547 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=6.327 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16295.616 grad(E)=4.037 E(BOND)=426.926 E(ANGL)=220.416 | | E(DIHE)=908.325 E(IMPR)=58.775 E(VDW )=668.596 E(ELEC)=-18702.480 | | E(HARM)=113.349 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=6.953 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16296.173 grad(E)=3.693 E(BOND)=423.906 E(ANGL)=218.764 | | E(DIHE)=908.446 E(IMPR)=58.370 E(VDW )=669.898 E(ELEC)=-18696.955 | | E(HARM)=111.221 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=6.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16369.172 grad(E)=2.792 E(BOND)=367.062 E(ANGL)=211.441 | | E(DIHE)=907.925 E(IMPR)=58.920 E(VDW )=663.474 E(ELEC)=-18718.384 | | E(HARM)=127.729 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=7.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-16369.928 grad(E)=3.089 E(BOND)=365.881 E(ANGL)=212.063 | | E(DIHE)=907.880 E(IMPR)=59.069 E(VDW )=662.974 E(ELEC)=-18720.782 | | E(HARM)=129.791 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=8.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-16419.642 grad(E)=3.287 E(BOND)=336.844 E(ANGL)=203.119 | | E(DIHE)=907.274 E(IMPR)=57.711 E(VDW )=663.506 E(ELEC)=-18744.684 | | E(HARM)=143.243 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=9.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16419.716 grad(E)=3.162 E(BOND)=336.492 E(ANGL)=203.120 | | E(DIHE)=907.295 E(IMPR)=57.746 E(VDW )=663.444 E(ELEC)=-18743.795 | | E(HARM)=142.699 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=8.964 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-16475.615 grad(E)=3.024 E(BOND)=337.783 E(ANGL)=193.968 | | E(DIHE)=907.028 E(IMPR)=55.810 E(VDW )=667.015 E(ELEC)=-18806.177 | | E(HARM)=156.458 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=9.943 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16476.523 grad(E)=3.425 E(BOND)=342.905 E(ANGL)=193.995 | | E(DIHE)=907.000 E(IMPR)=55.612 E(VDW )=667.735 E(ELEC)=-18815.154 | | E(HARM)=158.639 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=10.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-16535.663 grad(E)=3.048 E(BOND)=365.073 E(ANGL)=186.980 | | E(DIHE)=906.595 E(IMPR)=53.224 E(VDW )=675.795 E(ELEC)=-18912.062 | | E(HARM)=174.896 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=11.370 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16535.737 grad(E)=3.158 E(BOND)=367.358 E(ANGL)=187.143 | | E(DIHE)=906.583 E(IMPR)=53.165 E(VDW )=676.154 E(ELEC)=-18915.626 | | E(HARM)=175.555 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=11.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16586.351 grad(E)=3.033 E(BOND)=397.439 E(ANGL)=183.634 | | E(DIHE)=905.158 E(IMPR)=50.396 E(VDW )=683.710 E(ELEC)=-19011.443 | | E(HARM)=190.827 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=12.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16586.357 grad(E)=3.065 E(BOND)=398.174 E(ANGL)=183.699 | | E(DIHE)=905.142 E(IMPR)=50.371 E(VDW )=683.809 E(ELEC)=-19012.504 | | E(HARM)=191.011 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=12.263 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16631.349 grad(E)=3.021 E(BOND)=424.461 E(ANGL)=182.809 | | E(DIHE)=903.666 E(IMPR)=49.701 E(VDW )=694.073 E(ELEC)=-19106.597 | | E(HARM)=206.726 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=12.188 | | 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= 0.0000 ----------------------- | Etotal =-16631.519 grad(E)=2.843 E(BOND)=420.875 E(ANGL)=182.393 | | E(DIHE)=903.748 E(IMPR)=49.712 E(VDW )=693.413 E(ELEC)=-19101.150 | | E(HARM)=205.743 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=12.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16675.106 grad(E)=2.613 E(BOND)=419.671 E(ANGL)=183.185 | | E(DIHE)=901.662 E(IMPR)=50.605 E(VDW )=702.163 E(ELEC)=-19168.703 | | E(HARM)=221.903 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=11.666 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16675.828 grad(E)=2.955 E(BOND)=423.697 E(ANGL)=184.208 | | E(DIHE)=901.370 E(IMPR)=50.790 E(VDW )=703.577 E(ELEC)=-19178.606 | | E(HARM)=224.435 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=11.614 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-16723.774 grad(E)=2.831 E(BOND)=409.137 E(ANGL)=188.680 | | E(DIHE)=897.619 E(IMPR)=53.401 E(VDW )=706.688 E(ELEC)=-19241.645 | | E(HARM)=247.263 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=11.023 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16724.114 grad(E)=3.075 E(BOND)=410.484 E(ANGL)=190.000 | | E(DIHE)=897.301 E(IMPR)=53.685 E(VDW )=707.100 E(ELEC)=-19247.429 | | E(HARM)=249.500 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=10.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16772.736 grad(E)=2.678 E(BOND)=381.217 E(ANGL)=206.798 | | E(DIHE)=894.654 E(IMPR)=55.526 E(VDW )=709.857 E(ELEC)=-19308.427 | | E(HARM)=273.461 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=10.502 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16772.738 grad(E)=2.693 E(BOND)=381.238 E(ANGL)=206.939 | | E(DIHE)=894.640 E(IMPR)=55.539 E(VDW )=709.880 E(ELEC)=-19308.757 | | E(HARM)=273.600 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=10.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-16807.237 grad(E)=2.849 E(BOND)=370.814 E(ANGL)=215.154 | | E(DIHE)=893.360 E(IMPR)=56.268 E(VDW )=714.568 E(ELEC)=-19362.850 | | E(HARM)=292.785 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=10.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16807.391 grad(E)=2.666 E(BOND)=369.709 E(ANGL)=214.294 | | E(DIHE)=893.436 E(IMPR)=56.207 E(VDW )=714.225 E(ELEC)=-19359.452 | | E(HARM)=291.519 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=10.225 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17098.910 grad(E)=2.711 E(BOND)=369.709 E(ANGL)=214.294 | | E(DIHE)=893.436 E(IMPR)=56.207 E(VDW )=714.225 E(ELEC)=-19359.452 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=10.225 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17107.616 grad(E)=2.072 E(BOND)=365.220 E(ANGL)=212.247 | | E(DIHE)=893.274 E(IMPR)=56.261 E(VDW )=714.087 E(ELEC)=-19361.143 | | E(HARM)=0.005 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=10.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17118.188 grad(E)=1.973 E(BOND)=364.761 E(ANGL)=207.771 | | E(DIHE)=892.818 E(IMPR)=56.439 E(VDW )=713.735 E(ELEC)=-19365.980 | | E(HARM)=0.081 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=10.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17134.696 grad(E)=1.498 E(BOND)=368.158 E(ANGL)=200.652 | | E(DIHE)=892.684 E(IMPR)=56.239 E(VDW )=714.367 E(ELEC)=-19378.849 | | E(HARM)=0.186 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=10.004 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-17144.920 grad(E)=2.260 E(BOND)=384.995 E(ANGL)=192.494 | | E(DIHE)=892.523 E(IMPR)=56.093 E(VDW )=715.556 E(ELEC)=-19399.606 | | E(HARM)=0.561 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=9.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17172.019 grad(E)=2.218 E(BOND)=404.748 E(ANGL)=186.575 | | E(DIHE)=893.004 E(IMPR)=56.381 E(VDW )=716.778 E(ELEC)=-19444.179 | | E(HARM)=1.775 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=10.214 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17172.028 grad(E)=2.258 E(BOND)=405.428 E(ANGL)=186.606 | | E(DIHE)=893.015 E(IMPR)=56.392 E(VDW )=716.808 E(ELEC)=-19445.014 | | E(HARM)=1.806 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=10.221 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17198.723 grad(E)=2.148 E(BOND)=411.830 E(ANGL)=190.952 | | E(DIHE)=892.353 E(IMPR)=57.096 E(VDW )=713.847 E(ELEC)=-19482.015 | | E(HARM)=4.065 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=10.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-17198.724 grad(E)=2.135 E(BOND)=411.678 E(ANGL)=190.880 | | E(DIHE)=892.357 E(IMPR)=57.089 E(VDW )=713.863 E(ELEC)=-19481.779 | | E(HARM)=4.047 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=10.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17222.963 grad(E)=2.159 E(BOND)=403.760 E(ANGL)=199.667 | | E(DIHE)=891.494 E(IMPR)=58.980 E(VDW )=713.880 E(ELEC)=-19510.504 | | E(HARM)=7.001 E(CDIH)=1.780 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17222.969 grad(E)=2.192 E(BOND)=403.914 E(ANGL)=199.872 | | E(DIHE)=891.481 E(IMPR)=59.013 E(VDW )=713.888 E(ELEC)=-19510.960 | | E(HARM)=7.057 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=10.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17251.341 grad(E)=2.156 E(BOND)=382.741 E(ANGL)=210.315 | | E(DIHE)=890.646 E(IMPR)=61.559 E(VDW )=718.178 E(ELEC)=-19538.824 | | E(HARM)=11.108 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=10.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-17252.226 grad(E)=2.564 E(BOND)=381.907 E(ANGL)=213.425 | | E(DIHE)=890.473 E(IMPR)=62.137 E(VDW )=719.203 E(ELEC)=-19544.721 | | E(HARM)=12.129 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=10.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17287.872 grad(E)=2.154 E(BOND)=359.196 E(ANGL)=223.829 | | E(DIHE)=888.434 E(IMPR)=65.166 E(VDW )=725.973 E(ELEC)=-19582.111 | | E(HARM)=18.971 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=10.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17289.645 grad(E)=2.649 E(BOND)=358.303 E(ANGL)=228.372 | | E(DIHE)=887.883 E(IMPR)=66.089 E(VDW )=728.096 E(ELEC)=-19592.577 | | E(HARM)=21.254 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=10.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17327.182 grad(E)=2.761 E(BOND)=360.869 E(ANGL)=243.773 | | E(DIHE)=884.906 E(IMPR)=69.874 E(VDW )=740.315 E(ELEC)=-19674.345 | | E(HARM)=33.455 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=10.204 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-17327.182 grad(E)=2.764 E(BOND)=360.896 E(ANGL)=243.794 | | E(DIHE)=884.903 E(IMPR)=69.878 E(VDW )=740.328 E(ELEC)=-19674.424 | | E(HARM)=33.469 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=10.203 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17367.494 grad(E)=2.582 E(BOND)=387.301 E(ANGL)=255.429 | | E(DIHE)=882.766 E(IMPR)=72.679 E(VDW )=753.148 E(ELEC)=-19781.619 | | E(HARM)=48.548 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=9.900 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-17367.714 grad(E)=2.772 E(BOND)=391.459 E(ANGL)=256.844 | | E(DIHE)=882.602 E(IMPR)=72.928 E(VDW )=754.242 E(ELEC)=-19790.182 | | E(HARM)=49.900 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=9.886 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17408.819 grad(E)=2.748 E(BOND)=428.875 E(ANGL)=259.620 | | E(DIHE)=880.317 E(IMPR)=74.375 E(VDW )=768.633 E(ELEC)=-19903.078 | | E(HARM)=69.348 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=9.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17408.827 grad(E)=2.786 E(BOND)=429.805 E(ANGL)=259.751 | | E(DIHE)=880.286 E(IMPR)=74.400 E(VDW )=768.850 E(ELEC)=-19904.680 | | E(HARM)=69.652 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=9.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17448.916 grad(E)=3.027 E(BOND)=455.739 E(ANGL)=260.118 | | E(DIHE)=877.781 E(IMPR)=73.744 E(VDW )=787.985 E(ELEC)=-20008.613 | | E(HARM)=92.180 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=9.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17448.931 grad(E)=2.971 E(BOND)=454.682 E(ANGL)=259.989 | | E(DIHE)=877.827 E(IMPR)=73.752 E(VDW )=787.605 E(ELEC)=-20006.635 | | E(HARM)=91.715 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=9.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-17496.092 grad(E)=2.495 E(BOND)=449.806 E(ANGL)=256.354 | | E(DIHE)=876.041 E(IMPR)=71.800 E(VDW )=809.133 E(ELEC)=-20087.674 | | E(HARM)=116.039 E(CDIH)=2.478 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17497.511 grad(E)=2.938 E(BOND)=454.735 E(ANGL)=257.039 | | E(DIHE)=875.689 E(IMPR)=71.468 E(VDW )=813.831 E(ELEC)=-20104.652 | | E(HARM)=121.574 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=10.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17543.205 grad(E)=2.994 E(BOND)=421.299 E(ANGL)=251.376 | | E(DIHE)=873.769 E(IMPR)=69.331 E(VDW )=837.652 E(ELEC)=-20164.780 | | E(HARM)=153.953 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=10.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17543.251 grad(E)=2.901 E(BOND)=421.290 E(ANGL)=251.291 | | E(DIHE)=873.824 E(IMPR)=69.380 E(VDW )=836.877 E(ELEC)=-20162.904 | | E(HARM)=152.874 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=10.871 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17580.846 grad(E)=3.023 E(BOND)=395.403 E(ANGL)=251.101 | | E(DIHE)=872.475 E(IMPR)=68.155 E(VDW )=858.003 E(ELEC)=-20226.245 | | E(HARM)=186.225 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=11.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17581.830 grad(E)=2.574 E(BOND)=394.533 E(ANGL)=250.101 | | E(DIHE)=872.643 E(IMPR)=68.233 E(VDW )=854.931 E(ELEC)=-20217.456 | | E(HARM)=181.348 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=11.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17611.542 grad(E)=2.186 E(BOND)=388.267 E(ANGL)=245.848 | | E(DIHE)=872.395 E(IMPR)=67.881 E(VDW )=867.312 E(ELEC)=-20272.790 | | E(HARM)=204.860 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=11.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17611.548 grad(E)=2.154 E(BOND)=388.037 E(ANGL)=245.836 | | E(DIHE)=872.397 E(IMPR)=67.882 E(VDW )=867.121 E(ELEC)=-20271.979 | | E(HARM)=204.500 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=11.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17635.073 grad(E)=2.012 E(BOND)=393.157 E(ANGL)=236.434 | | E(DIHE)=871.769 E(IMPR)=68.075 E(VDW )=875.797 E(ELEC)=-20315.872 | | E(HARM)=220.709 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=12.477 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17635.497 grad(E)=2.290 E(BOND)=396.266 E(ANGL)=235.568 | | E(DIHE)=871.677 E(IMPR)=68.126 E(VDW )=877.196 E(ELEC)=-20322.625 | | E(HARM)=223.296 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=12.584 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17661.938 grad(E)=1.958 E(BOND)=411.820 E(ANGL)=228.998 | | E(DIHE)=870.606 E(IMPR)=69.201 E(VDW )=889.514 E(ELEC)=-20391.120 | | E(HARM)=242.354 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=13.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17662.219 grad(E)=2.159 E(BOND)=415.446 E(ANGL)=228.819 | | E(DIHE)=870.488 E(IMPR)=69.349 E(VDW )=891.001 E(ELEC)=-20398.982 | | E(HARM)=244.635 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=13.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17679.852 grad(E)=2.346 E(BOND)=435.270 E(ANGL)=229.092 | | E(DIHE)=869.786 E(IMPR)=70.922 E(VDW )=902.409 E(ELEC)=-20467.131 | | E(HARM)=263.352 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=14.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17681.024 grad(E)=1.860 E(BOND)=427.852 E(ANGL)=228.303 | | E(DIHE)=869.918 E(IMPR)=70.574 E(VDW )=900.033 E(ELEC)=-20453.530 | | E(HARM)=259.498 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=14.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17698.964 grad(E)=1.631 E(BOND)=427.247 E(ANGL)=227.620 | | E(DIHE)=868.966 E(IMPR)=71.460 E(VDW )=903.706 E(ELEC)=-20483.744 | | E(HARM)=269.741 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=13.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17700.894 grad(E)=2.176 E(BOND)=431.419 E(ANGL)=228.397 | | E(DIHE)=868.554 E(IMPR)=71.924 E(VDW )=905.533 E(ELEC)=-20497.498 | | E(HARM)=274.585 E(CDIH)=2.306 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17723.668 grad(E)=1.767 E(BOND)=428.965 E(ANGL)=237.279 | | E(DIHE)=866.851 E(IMPR)=73.610 E(VDW )=907.436 E(ELEC)=-20543.325 | | E(HARM)=289.313 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=13.350 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00711 -4.20535 6.06854 velocity [A/ps] : 0.00743 -0.01615 0.01429 ang. mom. [amu A/ps] : 32902.47142-106959.99178 -76870.41630 kin. ener. [Kcal/mol] : 0.18621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00711 -4.20535 6.06854 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16272.751 E(kin)=1740.230 temperature=97.481 | | Etotal =-18012.981 grad(E)=1.840 E(BOND)=428.965 E(ANGL)=237.279 | | E(DIHE)=866.851 E(IMPR)=73.610 E(VDW )=907.436 E(ELEC)=-20543.325 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=13.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14573.687 E(kin)=1564.800 temperature=87.654 | | Etotal =-16138.488 grad(E)=16.152 E(BOND)=963.141 E(ANGL)=640.630 | | E(DIHE)=864.514 E(IMPR)=91.091 E(VDW )=851.099 E(ELEC)=-20155.870 | | E(HARM)=588.908 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=14.472 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15222.200 E(kin)=1510.608 temperature=84.619 | | Etotal =-16732.808 grad(E)=13.230 E(BOND)=749.995 E(ANGL)=503.900 | | E(DIHE)=865.961 E(IMPR)=83.015 E(VDW )=933.059 E(ELEC)=-20331.908 | | E(HARM)=442.386 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=15.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=536.464 E(kin)=175.685 temperature=9.841 | | Etotal =440.932 grad(E)=2.299 E(BOND)=96.241 E(ANGL)=86.232 | | E(DIHE)=1.234 E(IMPR)=5.819 E(VDW )=41.418 E(ELEC)=136.637 | | E(HARM)=201.439 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=1.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14858.456 E(kin)=1815.486 temperature=101.697 | | Etotal =-16673.942 grad(E)=15.175 E(BOND)=732.691 E(ANGL)=590.808 | | E(DIHE)=861.982 E(IMPR)=86.835 E(VDW )=1010.384 E(ELEC)=-20508.589 | | E(HARM)=532.257 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=15.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14673.716 E(kin)=1840.643 temperature=103.106 | | Etotal =-16514.359 grad(E)=14.474 E(BOND)=795.750 E(ANGL)=561.588 | | E(DIHE)=863.461 E(IMPR)=91.538 E(VDW )=917.707 E(ELEC)=-20351.609 | | E(HARM)=586.056 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=16.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.177 E(kin)=119.988 temperature=6.721 | | Etotal =159.085 grad(E)=1.416 E(BOND)=87.195 E(ANGL)=62.772 | | E(DIHE)=1.763 E(IMPR)=2.182 E(VDW )=49.723 E(ELEC)=136.214 | | E(HARM)=34.055 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=0.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14947.958 E(kin)=1675.626 temperature=93.862 | | Etotal =-16623.583 grad(E)=13.852 E(BOND)=772.872 E(ANGL)=532.744 | | E(DIHE)=864.711 E(IMPR)=87.276 E(VDW )=925.383 E(ELEC)=-20341.759 | | E(HARM)=514.221 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=15.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=473.207 E(kin)=223.298 temperature=12.508 | | Etotal =348.991 grad(E)=2.008 E(BOND)=94.637 E(ANGL)=80.747 | | E(DIHE)=1.969 E(IMPR)=6.121 E(VDW )=46.398 E(ELEC)=136.781 | | E(HARM)=161.335 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=1.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14873.546 E(kin)=1892.508 temperature=106.011 | | Etotal =-16766.053 grad(E)=12.990 E(BOND)=746.987 E(ANGL)=512.760 | | E(DIHE)=864.464 E(IMPR)=97.197 E(VDW )=901.147 E(ELEC)=-20443.611 | | E(HARM)=526.068 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=21.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14867.651 E(kin)=1789.928 temperature=100.265 | | Etotal =-16657.579 grad(E)=13.995 E(BOND)=776.906 E(ANGL)=550.314 | | E(DIHE)=861.076 E(IMPR)=89.488 E(VDW )=968.227 E(ELEC)=-20467.364 | | E(HARM)=540.918 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=17.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.411 E(kin)=101.152 temperature=5.666 | | Etotal =97.505 grad(E)=1.318 E(BOND)=69.763 E(ANGL)=41.950 | | E(DIHE)=3.211 E(IMPR)=2.986 E(VDW )=38.401 E(ELEC)=33.388 | | E(HARM)=6.583 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=2.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14921.189 E(kin)=1713.726 temperature=95.997 | | Etotal =-16634.915 grad(E)=13.900 E(BOND)=774.217 E(ANGL)=538.601 | | E(DIHE)=863.499 E(IMPR)=88.014 E(VDW )=939.664 E(ELEC)=-20383.627 | | E(HARM)=523.120 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=16.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=388.311 E(kin)=198.885 temperature=11.141 | | Etotal =290.899 grad(E)=1.809 E(BOND)=87.159 E(ANGL)=70.725 | | E(DIHE)=2.993 E(IMPR)=5.389 E(VDW )=48.318 E(ELEC)=127.868 | | E(HARM)=132.384 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=1.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14965.136 E(kin)=1716.070 temperature=96.128 | | Etotal =-16681.206 grad(E)=14.275 E(BOND)=837.840 E(ANGL)=543.960 | | E(DIHE)=862.594 E(IMPR)=95.066 E(VDW )=944.135 E(ELEC)=-20532.175 | | E(HARM)=549.014 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=15.387 | | 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)=-14937.689 E(kin)=1797.982 temperature=100.716 | | Etotal =-16735.670 grad(E)=13.909 E(BOND)=764.086 E(ANGL)=533.807 | | E(DIHE)=863.972 E(IMPR)=98.061 E(VDW )=921.418 E(ELEC)=-20476.340 | | E(HARM)=537.500 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=17.468 | | 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)=21.465 E(kin)=70.643 temperature=3.957 | | Etotal =65.540 grad(E)=0.704 E(BOND)=56.715 E(ANGL)=26.673 | | E(DIHE)=1.056 E(IMPR)=1.091 E(VDW )=13.013 E(ELEC)=22.197 | | E(HARM)=8.999 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=2.703 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14925.314 E(kin)=1734.790 temperature=97.177 | | Etotal =-16660.104 grad(E)=13.902 E(BOND)=771.684 E(ANGL)=537.402 | | E(DIHE)=863.618 E(IMPR)=90.525 E(VDW )=935.103 E(ELEC)=-20406.805 | | E(HARM)=526.715 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=16.723 | | 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 200 steps ----------------------- | E(kin)+E(total)=336.535 E(kin)=179.569 temperature=10.059 | | Etotal =257.767 grad(E)=1.606 E(BOND)=80.752 E(ANGL)=62.719 | | E(DIHE)=2.653 E(IMPR)=6.403 E(VDW )=43.078 E(ELEC)=118.311 | | E(HARM)=114.905 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=1.978 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00942 -4.20328 6.06788 velocity [A/ps] : 0.00579 -0.01168 -0.00697 ang. mom. [amu A/ps] : -54170.94076 21560.04602 139945.08384 kin. ener. [Kcal/mol] : 0.07819 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00942 -4.20328 6.06788 velocity [A/ps] : 0.01819 0.00322 -0.01834 ang. mom. [amu A/ps] : 24330.96392 -41557.07203 -94011.95660 kin. ener. [Kcal/mol] : 0.24241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00942 -4.20328 6.06788 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13606.905 E(kin)=3623.315 temperature=202.965 | | Etotal =-17230.220 grad(E)=13.992 E(BOND)=837.840 E(ANGL)=543.960 | | E(DIHE)=862.594 E(IMPR)=95.066 E(VDW )=944.135 E(ELEC)=-20532.175 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=15.387 | | 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 575939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11293.574 E(kin)=3379.354 temperature=189.299 | | Etotal =-14672.928 grad(E)=23.271 E(BOND)=1518.190 E(ANGL)=1002.874 | | E(DIHE)=851.695 E(IMPR)=106.420 E(VDW )=891.323 E(ELEC)=-20122.881 | | E(HARM)=1046.782 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=25.054 | | 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)=-12196.124 E(kin)=3193.288 temperature=178.876 | | Etotal =-15389.412 grad(E)=21.289 E(BOND)=1280.522 E(ANGL)=870.389 | | E(DIHE)=859.639 E(IMPR)=100.141 E(VDW )=990.468 E(ELEC)=-20345.376 | | E(HARM)=825.904 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=21.655 | | 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)=748.930 E(kin)=234.108 temperature=13.114 | | Etotal =626.573 grad(E)=2.014 E(BOND)=129.379 E(ANGL)=108.157 | | E(DIHE)=5.147 E(IMPR)=2.391 E(VDW )=53.480 E(ELEC)=136.960 | | E(HARM)=357.053 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=2.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11357.111 E(kin)=3529.485 temperature=197.709 | | Etotal =-14886.596 grad(E)=23.912 E(BOND)=1343.429 E(ANGL)=1056.542 | | E(DIHE)=851.162 E(IMPR)=105.203 E(VDW )=1073.822 E(ELEC)=-20289.379 | | E(HARM)=947.002 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=20.885 | | 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)=-11289.704 E(kin)=3587.694 temperature=200.970 | | Etotal =-14877.398 grad(E)=22.784 E(BOND)=1385.885 E(ANGL)=968.442 | | E(DIHE)=853.474 E(IMPR)=105.144 E(VDW )=964.665 E(ELEC)=-20179.835 | | E(HARM)=995.749 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=21.248 | | 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)=32.645 E(kin)=133.336 temperature=7.469 | | Etotal =135.698 grad(E)=1.256 E(BOND)=79.448 E(ANGL)=79.209 | | E(DIHE)=1.297 E(IMPR)=2.218 E(VDW )=49.394 E(ELEC)=72.947 | | E(HARM)=26.915 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=2.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11742.914 E(kin)=3390.491 temperature=189.923 | | Etotal =-15133.405 grad(E)=22.037 E(BOND)=1333.204 E(ANGL)=919.415 | | E(DIHE)=856.557 E(IMPR)=102.642 E(VDW )=977.567 E(ELEC)=-20262.605 | | E(HARM)=910.826 E(CDIH)=7.537 E(NCS )=0.000 E(NOE )=21.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=697.410 E(kin)=274.193 temperature=15.359 | | Etotal =520.618 grad(E)=1.837 E(BOND)=119.586 E(ANGL)=106.722 | | E(DIHE)=4.857 E(IMPR)=3.403 E(VDW )=53.070 E(ELEC)=137.443 | | E(HARM)=267.053 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=2.296 | | 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 576468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11323.612 E(kin)=3564.009 temperature=199.643 | | Etotal =-14887.622 grad(E)=22.521 E(BOND)=1371.373 E(ANGL)=940.121 | | E(DIHE)=857.789 E(IMPR)=100.674 E(VDW )=928.885 E(ELEC)=-20132.566 | | E(HARM)=1009.745 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=28.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11372.465 E(kin)=3564.351 temperature=199.662 | | Etotal =-14936.816 grad(E)=22.560 E(BOND)=1372.108 E(ANGL)=968.095 | | E(DIHE)=854.219 E(IMPR)=100.101 E(VDW )=1001.466 E(ELEC)=-20224.272 | | E(HARM)=961.299 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=22.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.620 E(kin)=109.080 temperature=6.110 | | Etotal =110.158 grad(E)=1.002 E(BOND)=74.363 E(ANGL)=56.980 | | E(DIHE)=3.814 E(IMPR)=3.617 E(VDW )=60.273 E(ELEC)=63.778 | | E(HARM)=24.561 E(CDIH)=1.961 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11619.431 E(kin)=3448.444 temperature=193.169 | | Etotal =-15067.875 grad(E)=22.211 E(BOND)=1346.172 E(ANGL)=935.642 | | E(DIHE)=855.777 E(IMPR)=101.795 E(VDW )=985.533 E(ELEC)=-20249.827 | | E(HARM)=927.651 E(CDIH)=7.525 E(NCS )=0.000 E(NOE )=21.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=595.778 E(kin)=246.586 temperature=13.813 | | Etotal =439.692 grad(E)=1.627 E(BOND)=108.229 E(ANGL)=95.927 | | E(DIHE)=4.668 E(IMPR)=3.676 E(VDW )=56.705 E(ELEC)=119.483 | | E(HARM)=219.800 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=2.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11397.338 E(kin)=3636.239 temperature=203.689 | | Etotal =-15033.576 grad(E)=21.743 E(BOND)=1345.047 E(ANGL)=888.724 | | E(DIHE)=861.780 E(IMPR)=96.313 E(VDW )=975.678 E(ELEC)=-20181.389 | | E(HARM)=949.859 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=23.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11351.738 E(kin)=3584.787 temperature=200.807 | | Etotal =-14936.525 grad(E)=22.597 E(BOND)=1374.917 E(ANGL)=959.634 | | E(DIHE)=861.702 E(IMPR)=100.129 E(VDW )=967.512 E(ELEC)=-20192.632 | | E(HARM)=961.769 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=23.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.274 E(kin)=79.701 temperature=4.465 | | Etotal =83.157 grad(E)=0.663 E(BOND)=53.829 E(ANGL)=41.586 | | E(DIHE)=1.533 E(IMPR)=1.882 E(VDW )=17.345 E(ELEC)=31.145 | | E(HARM)=26.882 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=1.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11552.508 E(kin)=3482.530 temperature=195.079 | | Etotal =-15035.038 grad(E)=22.308 E(BOND)=1353.358 E(ANGL)=941.640 | | E(DIHE)=857.258 E(IMPR)=101.379 E(VDW )=981.028 E(ELEC)=-20235.529 | | E(HARM)=936.180 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=22.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=529.065 E(kin)=225.115 temperature=12.610 | | Etotal =387.247 grad(E)=1.457 E(BOND)=98.308 E(ANGL)=86.265 | | E(DIHE)=4.849 E(IMPR)=3.397 E(VDW )=50.475 E(ELEC)=107.531 | | E(HARM)=191.397 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=2.322 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01020 -4.20484 6.06758 velocity [A/ps] : 0.00874 -0.04429 0.01627 ang. mom. [amu A/ps] : 117851.22175-132213.36909-217332.67301 kin. ener. [Kcal/mol] : 0.82392 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01020 -4.20484 6.06758 velocity [A/ps] : 0.00281 0.02234 0.01348 ang. mom. [amu A/ps] : 238529.05920 88935.88987 -50491.60347 kin. ener. [Kcal/mol] : 0.24651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01020 -4.20484 6.06758 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10588.857 E(kin)=5394.578 temperature=302.185 | | Etotal =-15983.435 grad(E)=21.308 E(BOND)=1345.047 E(ANGL)=888.724 | | E(DIHE)=861.780 E(IMPR)=96.313 E(VDW )=975.678 E(ELEC)=-20181.389 | | E(HARM)=0.000 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=23.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7614.082 E(kin)=5200.522 temperature=291.314 | | Etotal =-12814.604 grad(E)=29.416 E(BOND)=2140.727 E(ANGL)=1425.921 | | E(DIHE)=862.693 E(IMPR)=131.676 E(VDW )=831.199 E(ELEC)=-19742.555 | | E(HARM)=1499.640 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=29.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8831.160 E(kin)=4869.205 temperature=272.755 | | Etotal =-13700.366 grad(E)=27.107 E(BOND)=1846.332 E(ANGL)=1300.881 | | E(DIHE)=861.271 E(IMPR)=112.060 E(VDW )=962.138 E(ELEC)=-19999.861 | | E(HARM)=1180.424 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=27.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=981.293 E(kin)=258.310 temperature=14.470 | | Etotal =841.699 grad(E)=1.707 E(BOND)=154.253 E(ANGL)=121.106 | | E(DIHE)=1.973 E(IMPR)=9.698 E(VDW )=85.836 E(ELEC)=188.061 | | E(HARM)=519.124 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=3.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7673.880 E(kin)=5325.686 temperature=298.325 | | Etotal =-12999.566 grad(E)=29.615 E(BOND)=1978.043 E(ANGL)=1484.426 | | E(DIHE)=869.073 E(IMPR)=122.614 E(VDW )=1070.680 E(ELEC)=-19934.203 | | E(HARM)=1381.492 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=23.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7681.825 E(kin)=5369.849 temperature=300.799 | | Etotal =-13051.673 grad(E)=28.697 E(BOND)=2001.654 E(ANGL)=1409.964 | | E(DIHE)=867.793 E(IMPR)=122.444 E(VDW )=950.422 E(ELEC)=-19808.238 | | E(HARM)=1365.075 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=28.756 | | 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)=34.081 E(kin)=120.879 temperature=6.771 | | Etotal =116.886 grad(E)=0.910 E(BOND)=79.577 E(ANGL)=74.624 | | E(DIHE)=6.537 E(IMPR)=4.566 E(VDW )=65.007 E(ELEC)=78.789 | | E(HARM)=36.158 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=3.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8256.493 E(kin)=5119.527 temperature=286.777 | | Etotal =-13376.019 grad(E)=27.902 E(BOND)=1923.993 E(ANGL)=1355.423 | | E(DIHE)=864.532 E(IMPR)=117.252 E(VDW )=956.280 E(ELEC)=-19904.050 | | E(HARM)=1272.750 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=28.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=901.272 E(kin)=321.448 temperature=18.006 | | Etotal =682.832 grad(E)=1.582 E(BOND)=145.239 E(ANGL)=114.422 | | E(DIHE)=5.827 E(IMPR)=9.187 E(VDW )=76.362 E(ELEC)=173.110 | | E(HARM)=379.371 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=3.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7760.404 E(kin)=5374.972 temperature=301.086 | | Etotal =-13135.376 grad(E)=28.502 E(BOND)=1968.257 E(ANGL)=1380.922 | | E(DIHE)=879.485 E(IMPR)=114.389 E(VDW )=939.855 E(ELEC)=-19817.536 | | E(HARM)=1364.520 E(CDIH)=9.747 E(NCS )=0.000 E(NOE )=24.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7716.442 E(kin)=5369.485 temperature=300.779 | | Etotal =-13085.928 grad(E)=28.640 E(BOND)=2002.011 E(ANGL)=1401.822 | | E(DIHE)=875.877 E(IMPR)=116.888 E(VDW )=1011.658 E(ELEC)=-19896.196 | | E(HARM)=1360.933 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=30.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.907 E(kin)=102.972 temperature=5.768 | | Etotal =103.547 grad(E)=0.770 E(BOND)=71.783 E(ANGL)=67.163 | | E(DIHE)=3.708 E(IMPR)=2.737 E(VDW )=55.617 E(ELEC)=49.221 | | E(HARM)=8.524 E(CDIH)=2.612 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 150 steps ----------------------------- | E(kin)+E(total)=-8076.476 E(kin)=5202.846 temperature=291.444 | | Etotal =-13279.322 grad(E)=28.148 E(BOND)=1949.999 E(ANGL)=1370.889 | | E(DIHE)=868.314 E(IMPR)=117.131 E(VDW )=974.739 E(ELEC)=-19901.432 | | E(HARM)=1302.144 E(CDIH)=9.997 E(NCS )=0.000 E(NOE )=28.896 | | 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 150 steps ----------------------- | E(kin)+E(total)=778.845 E(kin)=293.776 temperature=16.456 | | Etotal =577.161 grad(E)=1.410 E(BOND)=130.894 E(ANGL)=103.491 | | E(DIHE)=7.471 E(IMPR)=7.668 E(VDW )=74.833 E(ELEC)=144.220 | | E(HARM)=312.571 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7823.960 E(kin)=5464.386 temperature=306.095 | | Etotal =-13288.345 grad(E)=27.601 E(BOND)=1939.775 E(ANGL)=1322.321 | | E(DIHE)=885.385 E(IMPR)=111.097 E(VDW )=975.989 E(ELEC)=-19826.500 | | E(HARM)=1261.902 E(CDIH)=12.420 E(NCS )=0.000 E(NOE )=29.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7791.316 E(kin)=5368.477 temperature=300.723 | | Etotal =-13159.794 grad(E)=28.530 E(BOND)=1993.231 E(ANGL)=1371.333 | | E(DIHE)=882.222 E(IMPR)=112.543 E(VDW )=974.440 E(ELEC)=-19856.819 | | E(HARM)=1323.319 E(CDIH)=9.724 E(NCS )=0.000 E(NOE )=30.213 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.750 E(kin)=90.600 temperature=5.075 | | Etotal =91.898 grad(E)=0.724 E(BOND)=65.458 E(ANGL)=54.571 | | E(DIHE)=1.632 E(IMPR)=3.998 E(VDW )=12.939 E(ELEC)=45.584 | | E(HARM)=53.130 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=3.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8005.186 E(kin)=5244.254 temperature=293.764 | | Etotal =-13249.440 grad(E)=28.243 E(BOND)=1960.807 E(ANGL)=1371.000 | | E(DIHE)=871.791 E(IMPR)=115.984 E(VDW )=974.665 E(ELEC)=-19890.279 | | E(HARM)=1307.438 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=29.225 | | 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 200 steps ----------------------- | E(kin)+E(total)=685.820 E(kin)=268.187 temperature=15.023 | | Etotal =504.605 grad(E)=1.284 E(BOND)=119.463 E(ANGL)=93.687 | | E(DIHE)=8.877 E(IMPR)=7.214 E(VDW )=65.130 E(ELEC)=128.422 | | E(HARM)=272.149 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=4.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00912 -4.20220 6.07268 velocity [A/ps] : -0.01680 0.03805 0.00150 ang. mom. [amu A/ps] :-100855.67523 150240.21831 -56589.20745 kin. ener. [Kcal/mol] : 0.61986 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00912 -4.20220 6.07268 velocity [A/ps] : 0.01480 -0.01605 0.00412 ang. mom. [amu A/ps] : 5945.04059 2183.52514-121999.34679 kin. ener. [Kcal/mol] : 0.17671 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00912 -4.20220 6.07268 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7442.098 E(kin)=7108.150 temperature=398.173 | | Etotal =-14550.248 grad(E)=27.128 E(BOND)=1939.775 E(ANGL)=1322.321 | | E(DIHE)=885.385 E(IMPR)=111.097 E(VDW )=975.989 E(ELEC)=-19826.500 | | E(HARM)=0.000 E(CDIH)=12.420 E(NCS )=0.000 E(NOE )=29.265 | | 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 576354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3936.026 E(kin)=6962.819 temperature=390.032 | | Etotal =-10898.846 grad(E)=34.159 E(BOND)=2599.680 E(ANGL)=1907.656 | | E(DIHE)=869.679 E(IMPR)=135.208 E(VDW )=878.218 E(ELEC)=-19255.215 | | E(HARM)=1908.383 E(CDIH)=12.804 E(NCS )=0.000 E(NOE )=44.741 | | 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)=-5397.183 E(kin)=6567.382 temperature=367.881 | | Etotal =-11964.565 grad(E)=32.227 E(BOND)=2399.254 E(ANGL)=1728.775 | | E(DIHE)=879.616 E(IMPR)=123.254 E(VDW )=972.524 E(ELEC)=-19592.473 | | E(HARM)=1475.474 E(CDIH)=12.598 E(NCS )=0.000 E(NOE )=36.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1163.540 E(kin)=298.368 temperature=16.714 | | Etotal =1016.994 grad(E)=1.756 E(BOND)=184.084 E(ANGL)=145.408 | | E(DIHE)=4.156 E(IMPR)=8.397 E(VDW )=69.972 E(ELEC)=179.203 | | E(HARM)=643.508 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=4.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3991.601 E(kin)=7046.478 temperature=394.718 | | Etotal =-11038.079 grad(E)=35.124 E(BOND)=2637.712 E(ANGL)=2002.596 | | E(DIHE)=858.489 E(IMPR)=135.513 E(VDW )=1019.857 E(ELEC)=-19481.927 | | E(HARM)=1737.752 E(CDIH)=10.990 E(NCS )=0.000 E(NOE )=40.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3947.386 E(kin)=7154.397 temperature=400.763 | | Etotal =-11101.783 grad(E)=34.034 E(BOND)=2614.388 E(ANGL)=1877.291 | | E(DIHE)=865.272 E(IMPR)=133.683 E(VDW )=916.002 E(ELEC)=-19302.801 | | E(HARM)=1743.984 E(CDIH)=14.175 E(NCS )=0.000 E(NOE )=36.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.768 E(kin)=120.780 temperature=6.766 | | Etotal =127.416 grad(E)=0.887 E(BOND)=78.920 E(ANGL)=98.601 | | E(DIHE)=3.580 E(IMPR)=4.374 E(VDW )=37.152 E(ELEC)=73.133 | | E(HARM)=44.034 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=4.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4672.284 E(kin)=6860.889 temperature=384.322 | | Etotal =-11533.174 grad(E)=33.131 E(BOND)=2506.821 E(ANGL)=1803.033 | | E(DIHE)=872.444 E(IMPR)=128.468 E(VDW )=944.263 E(ELEC)=-19447.637 | | E(HARM)=1609.729 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=36.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1096.972 E(kin)=371.419 temperature=20.806 | | Etotal =843.418 grad(E)=1.659 E(BOND)=177.843 E(ANGL)=144.731 | | E(DIHE)=8.154 E(IMPR)=8.486 E(VDW )=62.744 E(ELEC)=199.270 | | E(HARM)=475.442 E(CDIH)=2.711 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 577558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4107.974 E(kin)=7171.855 temperature=401.741 | | Etotal =-11279.829 grad(E)=33.387 E(BOND)=2543.869 E(ANGL)=1844.799 | | E(DIHE)=866.690 E(IMPR)=120.795 E(VDW )=947.772 E(ELEC)=-19349.102 | | E(HARM)=1703.348 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=30.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4115.659 E(kin)=7160.653 temperature=401.114 | | Etotal =-11276.312 grad(E)=33.754 E(BOND)=2579.831 E(ANGL)=1847.546 | | E(DIHE)=859.870 E(IMPR)=124.721 E(VDW )=977.642 E(ELEC)=-19419.855 | | E(HARM)=1705.714 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=35.359 | | 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)=46.243 E(kin)=119.228 temperature=6.679 | | Etotal =115.515 grad(E)=0.885 E(BOND)=70.070 E(ANGL)=90.366 | | E(DIHE)=3.336 E(IMPR)=3.408 E(VDW )=41.370 E(ELEC)=73.830 | | E(HARM)=9.479 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4486.743 E(kin)=6960.810 temperature=389.919 | | Etotal =-11447.553 grad(E)=33.339 E(BOND)=2531.158 E(ANGL)=1817.871 | | E(DIHE)=868.252 E(IMPR)=127.219 E(VDW )=955.389 E(ELEC)=-19438.376 | | E(HARM)=1641.724 E(CDIH)=13.211 E(NCS )=0.000 E(NOE )=35.999 | | 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 150 steps ----------------------- | E(kin)+E(total)=933.700 E(kin)=341.577 temperature=19.134 | | Etotal =702.386 grad(E)=1.477 E(BOND)=154.618 E(ANGL)=130.870 | | E(DIHE)=9.120 E(IMPR)=7.416 E(VDW )=58.674 E(ELEC)=168.704 | | E(HARM)=390.863 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=4.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4098.477 E(kin)=7400.285 temperature=414.537 | | Etotal =-11498.762 grad(E)=32.560 E(BOND)=2476.002 E(ANGL)=1737.204 | | E(DIHE)=883.622 E(IMPR)=126.011 E(VDW )=906.883 E(ELEC)=-19309.733 | | E(HARM)=1632.295 E(CDIH)=13.706 E(NCS )=0.000 E(NOE )=35.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4055.297 E(kin)=7145.341 temperature=400.256 | | Etotal =-11200.638 grad(E)=33.829 E(BOND)=2588.488 E(ANGL)=1867.824 | | E(DIHE)=877.410 E(IMPR)=126.132 E(VDW )=913.248 E(ELEC)=-19338.208 | | E(HARM)=1715.066 E(CDIH)=14.057 E(NCS )=0.000 E(NOE )=35.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.149 E(kin)=110.101 temperature=6.167 | | Etotal =115.381 grad(E)=0.808 E(BOND)=51.365 E(ANGL)=82.855 | | E(DIHE)=9.487 E(IMPR)=3.396 E(VDW )=18.098 E(ELEC)=32.483 | | E(HARM)=52.847 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=2.806 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4378.881 E(kin)=7006.943 temperature=392.503 | | Etotal =-11385.824 grad(E)=33.461 E(BOND)=2545.490 E(ANGL)=1830.359 | | E(DIHE)=870.542 E(IMPR)=126.948 E(VDW )=944.854 E(ELEC)=-19413.334 | | E(HARM)=1660.059 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=35.836 | | 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 200 steps ----------------------- | E(kin)+E(total)=830.065 E(kin)=311.322 temperature=17.439 | | Etotal =620.297 grad(E)=1.358 E(BOND)=138.585 E(ANGL)=122.594 | | E(DIHE)=10.030 E(IMPR)=6.660 E(VDW )=54.744 E(ELEC)=153.267 | | E(HARM)=341.009 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=4.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00784 -4.20530 6.07259 velocity [A/ps] : 0.03124 -0.01500 -0.00939 ang. mom. [amu A/ps] :-102044.45138 -8168.93935-273724.28335 kin. ener. [Kcal/mol] : 0.46123 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00784 -4.20530 6.07259 velocity [A/ps] : -0.04918 -0.03850 0.02652 ang. mom. [amu A/ps] : -34840.67202 195605.24178-151063.53526 kin. ener. [Kcal/mol] : 1.64784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00784 -4.20530 6.07259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4212.140 E(kin)=8918.917 temperature=499.605 | | Etotal =-13131.057 grad(E)=32.048 E(BOND)=2476.002 E(ANGL)=1737.204 | | E(DIHE)=883.622 E(IMPR)=126.011 E(VDW )=906.883 E(ELEC)=-19309.733 | | E(HARM)=0.000 E(CDIH)=13.706 E(NCS )=0.000 E(NOE )=35.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-279.042 E(kin)=8637.773 temperature=483.857 | | Etotal =-8916.815 grad(E)=38.627 E(BOND)=3312.246 E(ANGL)=2269.448 | | E(DIHE)=882.159 E(IMPR)=148.786 E(VDW )=705.001 E(ELEC)=-18657.760 | | E(HARM)=2363.028 E(CDIH)=25.050 E(NCS )=0.000 E(NOE )=35.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2002.470 E(kin)=8277.036 temperature=463.649 | | Etotal =-10279.506 grad(E)=36.317 E(BOND)=2981.159 E(ANGL)=2096.881 | | E(DIHE)=882.586 E(IMPR)=137.309 E(VDW )=919.511 E(ELEC)=-19142.010 | | E(HARM)=1794.912 E(CDIH)=17.517 E(NCS )=0.000 E(NOE )=32.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1338.697 E(kin)=313.597 temperature=17.567 | | Etotal =1218.334 grad(E)=1.564 E(BOND)=203.739 E(ANGL)=153.031 | | E(DIHE)=5.164 E(IMPR)=8.930 E(VDW )=119.512 E(ELEC)=232.540 | | E(HARM)=806.681 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-246.585 E(kin)=8918.031 temperature=499.556 | | Etotal =-9164.616 grad(E)=38.701 E(BOND)=3272.764 E(ANGL)=2320.047 | | E(DIHE)=867.890 E(IMPR)=138.027 E(VDW )=918.444 E(ELEC)=-18894.129 | | E(HARM)=2146.534 E(CDIH)=16.833 E(NCS )=0.000 E(NOE )=48.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-255.708 E(kin)=8928.117 temperature=500.121 | | Etotal =-9183.825 grad(E)=38.172 E(BOND)=3241.667 E(ANGL)=2282.574 | | E(DIHE)=873.473 E(IMPR)=143.431 E(VDW )=753.767 E(ELEC)=-18674.452 | | E(HARM)=2134.543 E(CDIH)=16.669 E(NCS )=0.000 E(NOE )=44.504 | | 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)=33.789 E(kin)=84.875 temperature=4.754 | | Etotal =85.642 grad(E)=0.375 E(BOND)=86.079 E(ANGL)=57.925 | | E(DIHE)=5.366 E(IMPR)=7.048 E(VDW )=96.028 E(ELEC)=105.609 | | E(HARM)=70.376 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=4.353 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1129.089 E(kin)=8602.577 temperature=481.885 | | Etotal =-9731.666 grad(E)=37.245 E(BOND)=3111.413 E(ANGL)=2189.728 | | E(DIHE)=878.029 E(IMPR)=140.370 E(VDW )=836.639 E(ELEC)=-18908.231 | | E(HARM)=1964.727 E(CDIH)=17.093 E(NCS )=0.000 E(NOE )=38.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1288.185 E(kin)=398.434 temperature=22.319 | | Etotal =1022.724 grad(E)=1.467 E(BOND)=203.533 E(ANGL)=148.349 | | E(DIHE)=6.964 E(IMPR)=8.607 E(VDW )=136.456 E(ELEC)=295.409 | | E(HARM)=597.228 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=7.527 | | 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 577700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-298.825 E(kin)=8813.932 temperature=493.724 | | Etotal =-9112.756 grad(E)=38.721 E(BOND)=3232.499 E(ANGL)=2313.796 | | E(DIHE)=863.502 E(IMPR)=141.541 E(VDW )=875.618 E(ELEC)=-18666.343 | | E(HARM)=2070.347 E(CDIH)=16.825 E(NCS )=0.000 E(NOE )=39.459 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-382.629 E(kin)=8932.789 temperature=500.382 | | Etotal =-9315.418 grad(E)=38.047 E(BOND)=3216.297 E(ANGL)=2249.311 | | E(DIHE)=859.543 E(IMPR)=133.153 E(VDW )=965.472 E(ELEC)=-18872.780 | | E(HARM)=2072.295 E(CDIH)=17.242 E(NCS )=0.000 E(NOE )=44.049 | | 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)=74.768 E(kin)=119.710 temperature=6.706 | | Etotal =128.879 grad(E)=0.516 E(BOND)=78.471 E(ANGL)=56.540 | | E(DIHE)=3.412 E(IMPR)=5.131 E(VDW )=45.604 E(ELEC)=126.323 | | E(HARM)=30.229 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=4.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-880.269 E(kin)=8712.647 temperature=488.051 | | Etotal =-9592.916 grad(E)=37.512 E(BOND)=3146.374 E(ANGL)=2209.589 | | E(DIHE)=871.867 E(IMPR)=137.964 E(VDW )=879.583 E(ELEC)=-18896.414 | | E(HARM)=2000.583 E(CDIH)=17.142 E(NCS )=0.000 E(NOE )=40.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1109.940 E(kin)=367.208 temperature=20.570 | | Etotal =861.016 grad(E)=1.291 E(BOND)=179.204 E(ANGL)=128.554 | | E(DIHE)=10.590 E(IMPR)=8.351 E(VDW )=129.596 E(ELEC)=252.540 | | E(HARM)=490.574 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=7.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-417.569 E(kin)=9014.588 temperature=504.964 | | Etotal =-9432.157 grad(E)=37.144 E(BOND)=3149.152 E(ANGL)=2212.551 | | E(DIHE)=878.238 E(IMPR)=132.069 E(VDW )=849.884 E(ELEC)=-18730.291 | | E(HARM)=2028.081 E(CDIH)=17.896 E(NCS )=0.000 E(NOE )=30.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-327.438 E(kin)=8947.967 temperature=501.232 | | Etotal =-9275.404 grad(E)=37.994 E(BOND)=3202.118 E(ANGL)=2267.806 | | E(DIHE)=877.314 E(IMPR)=140.752 E(VDW )=841.751 E(ELEC)=-18734.111 | | E(HARM)=2071.892 E(CDIH)=17.293 E(NCS )=0.000 E(NOE )=39.779 | | 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)=46.674 E(kin)=92.599 temperature=5.187 | | Etotal =106.468 grad(E)=0.568 E(BOND)=87.959 E(ANGL)=55.583 | | E(DIHE)=9.065 E(IMPR)=6.503 E(VDW )=23.618 E(ELEC)=55.881 | | E(HARM)=20.275 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-742.061 E(kin)=8771.477 temperature=491.346 | | Etotal =-9513.538 grad(E)=37.632 E(BOND)=3160.310 E(ANGL)=2224.143 | | E(DIHE)=873.229 E(IMPR)=138.661 E(VDW )=870.125 E(ELEC)=-18855.838 | | E(HARM)=2018.411 E(CDIH)=17.180 E(NCS )=0.000 E(NOE )=40.240 | | 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 200 steps ----------------------- | E(kin)+E(total)=990.870 E(kin)=337.131 temperature=18.885 | | Etotal =760.098 grad(E)=1.172 E(BOND)=163.103 E(ANGL)=117.484 | | E(DIHE)=10.499 E(IMPR)=8.021 E(VDW )=114.036 E(ELEC)=231.413 | | E(HARM)=426.091 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=6.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.02428 0.03428 -0.05269 ang. mom. [amu A/ps] : -18600.69485 353271.10185-294843.39289 kin. ener. [Kcal/mol] : 1.62492 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5989 SELRPN: 0 atoms have been selected out of 5989 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.02273 0.00367 0.00419 ang. mom. [amu A/ps] : 128417.29305 34786.17127-177868.69962 kin. ener. [Kcal/mol] : 0.19602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/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 15077 exclusions, 5050 interactions(1-4) and 10027 GB exclusions NBONDS: found 577272 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)=-687.315 E(kin)=9016.446 temperature=505.068 | | Etotal =-9703.762 grad(E)=36.667 E(BOND)=3149.152 E(ANGL)=2212.551 | | E(DIHE)=2634.714 E(IMPR)=132.069 E(VDW )=849.884 E(ELEC)=-18730.291 | | E(HARM)=0.000 E(CDIH)=17.896 E(NCS )=0.000 E(NOE )=30.263 | | 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 577124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-625.985 E(kin)=9000.862 temperature=504.195 | | Etotal =-9626.848 grad(E)=36.740 E(BOND)=3019.976 E(ANGL)=2388.298 | | E(DIHE)=2227.016 E(IMPR)=164.791 E(VDW )=651.604 E(ELEC)=-18148.722 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=49.262 | | 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)=-665.792 E(kin)=8918.474 temperature=499.580 | | Etotal =-9584.266 grad(E)=36.628 E(BOND)=3025.629 E(ANGL)=2352.862 | | E(DIHE)=2403.026 E(IMPR)=152.074 E(VDW )=841.560 E(ELEC)=-18424.698 | | E(HARM)=0.000 E(CDIH)=18.375 E(NCS )=0.000 E(NOE )=46.905 | | 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)=81.351 E(kin)=94.980 temperature=5.320 | | Etotal =116.602 grad(E)=0.297 E(BOND)=69.691 E(ANGL)=74.061 | | E(DIHE)=112.409 E(IMPR)=9.495 E(VDW )=101.070 E(ELEC)=200.309 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=5.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1143.279 E(kin)=8923.843 temperature=499.881 | | Etotal =-10067.122 grad(E)=36.625 E(BOND)=2927.283 E(ANGL)=2477.430 | | E(DIHE)=2074.540 E(IMPR)=177.896 E(VDW )=557.546 E(ELEC)=-18366.176 | | E(HARM)=0.000 E(CDIH)=26.670 E(NCS )=0.000 E(NOE )=57.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-988.815 E(kin)=8989.840 temperature=503.578 | | Etotal =-9978.655 grad(E)=36.260 E(BOND)=2970.693 E(ANGL)=2431.613 | | E(DIHE)=2135.200 E(IMPR)=175.426 E(VDW )=579.884 E(ELEC)=-18350.912 | | E(HARM)=0.000 E(CDIH)=17.269 E(NCS )=0.000 E(NOE )=62.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.724 E(kin)=77.101 temperature=4.319 | | Etotal =137.413 grad(E)=0.407 E(BOND)=69.120 E(ANGL)=47.802 | | E(DIHE)=42.925 E(IMPR)=7.251 E(VDW )=49.725 E(ELEC)=60.145 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=6.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-827.303 E(kin)=8954.157 temperature=501.579 | | Etotal =-9781.460 grad(E)=36.444 E(BOND)=2998.161 E(ANGL)=2392.238 | | E(DIHE)=2269.113 E(IMPR)=163.750 E(VDW )=710.722 E(ELEC)=-18387.805 | | E(HARM)=0.000 E(CDIH)=17.822 E(NCS )=0.000 E(NOE )=54.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.481 E(kin)=93.574 temperature=5.242 | | Etotal =234.787 grad(E)=0.401 E(BOND)=74.643 E(ANGL)=73.725 | | E(DIHE)=158.657 E(IMPR)=14.412 E(VDW )=153.175 E(ELEC)=152.420 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=9.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1566.975 E(kin)=9080.668 temperature=508.666 | | Etotal =-10647.643 grad(E)=35.649 E(BOND)=2858.761 E(ANGL)=2429.356 | | E(DIHE)=1942.415 E(IMPR)=193.550 E(VDW )=640.148 E(ELEC)=-18787.773 | | E(HARM)=0.000 E(CDIH)=16.270 E(NCS )=0.000 E(NOE )=59.630 | | 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)=-1366.267 E(kin)=8981.781 temperature=503.127 | | Etotal =-10348.048 grad(E)=35.834 E(BOND)=2907.455 E(ANGL)=2454.993 | | E(DIHE)=2006.160 E(IMPR)=185.834 E(VDW )=601.948 E(ELEC)=-18591.083 | | E(HARM)=0.000 E(CDIH)=19.130 E(NCS )=0.000 E(NOE )=67.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.560 E(kin)=62.213 temperature=3.485 | | Etotal =135.047 grad(E)=0.357 E(BOND)=53.699 E(ANGL)=48.998 | | E(DIHE)=39.119 E(IMPR)=6.142 E(VDW )=28.377 E(ELEC)=107.724 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1006.958 E(kin)=8963.365 temperature=502.095 | | Etotal =-9970.323 grad(E)=36.241 E(BOND)=2967.926 E(ANGL)=2413.156 | | E(DIHE)=2181.462 E(IMPR)=171.111 E(VDW )=674.464 E(ELEC)=-18455.564 | | E(HARM)=0.000 E(CDIH)=18.258 E(NCS )=0.000 E(NOE )=58.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=312.255 E(kin)=85.423 temperature=4.785 | | Etotal =337.887 grad(E)=0.482 E(BOND)=80.647 E(ANGL)=72.795 | | E(DIHE)=180.712 E(IMPR)=16.106 E(VDW )=136.159 E(ELEC)=168.934 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=10.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1800.497 E(kin)=8962.461 temperature=502.044 | | Etotal =-10762.959 grad(E)=35.259 E(BOND)=2872.640 E(ANGL)=2398.443 | | E(DIHE)=1951.274 E(IMPR)=188.903 E(VDW )=672.850 E(ELEC)=-18949.007 | | E(HARM)=0.000 E(CDIH)=21.710 E(NCS )=0.000 E(NOE )=80.229 | | 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)=-1724.068 E(kin)=8950.643 temperature=501.382 | | Etotal =-10674.711 grad(E)=35.468 E(BOND)=2864.316 E(ANGL)=2480.313 | | E(DIHE)=1943.738 E(IMPR)=191.650 E(VDW )=630.169 E(ELEC)=-18872.985 | | E(HARM)=0.000 E(CDIH)=20.232 E(NCS )=0.000 E(NOE )=67.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.655 E(kin)=61.612 temperature=3.451 | | Etotal =72.246 grad(E)=0.374 E(BOND)=58.535 E(ANGL)=55.271 | | E(DIHE)=16.508 E(IMPR)=2.706 E(VDW )=19.611 E(ELEC)=32.714 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=5.723 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1186.235 E(kin)=8960.184 temperature=501.917 | | Etotal =-10146.420 grad(E)=36.047 E(BOND)=2942.024 E(ANGL)=2429.945 | | E(DIHE)=2122.031 E(IMPR)=176.246 E(VDW )=663.390 E(ELEC)=-18559.919 | | E(HARM)=0.000 E(CDIH)=18.752 E(NCS )=0.000 E(NOE )=61.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=412.511 E(kin)=80.326 temperature=4.500 | | Etotal =424.218 grad(E)=0.567 E(BOND)=88.019 E(ANGL)=74.724 | | E(DIHE)=187.502 E(IMPR)=16.598 E(VDW )=119.869 E(ELEC)=233.113 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=10.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1904.625 E(kin)=8971.215 temperature=502.535 | | Etotal =-10875.840 grad(E)=34.981 E(BOND)=2892.980 E(ANGL)=2418.687 | | E(DIHE)=1905.015 E(IMPR)=204.384 E(VDW )=664.253 E(ELEC)=-19061.157 | | E(HARM)=0.000 E(CDIH)=26.709 E(NCS )=0.000 E(NOE )=73.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1785.910 E(kin)=8937.663 temperature=500.655 | | Etotal =-10723.572 grad(E)=35.429 E(BOND)=2862.443 E(ANGL)=2474.007 | | E(DIHE)=1905.946 E(IMPR)=195.904 E(VDW )=623.563 E(ELEC)=-18882.413 | | E(HARM)=0.000 E(CDIH)=24.860 E(NCS )=0.000 E(NOE )=72.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.518 E(kin)=59.928 temperature=3.357 | | Etotal =87.097 grad(E)=0.272 E(BOND)=52.398 E(ANGL)=38.267 | | E(DIHE)=11.110 E(IMPR)=3.795 E(VDW )=33.083 E(ELEC)=65.599 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1306.170 E(kin)=8955.680 temperature=501.665 | | Etotal =-10261.850 grad(E)=35.924 E(BOND)=2926.107 E(ANGL)=2438.758 | | E(DIHE)=2078.814 E(IMPR)=180.178 E(VDW )=655.425 E(ELEC)=-18624.418 | | E(HARM)=0.000 E(CDIH)=19.973 E(NCS )=0.000 E(NOE )=63.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=440.729 E(kin)=77.209 temperature=4.325 | | Etotal =445.850 grad(E)=0.577 E(BOND)=88.093 E(ANGL)=71.207 | | E(DIHE)=188.735 E(IMPR)=16.885 E(VDW )=109.396 E(ELEC)=246.930 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=10.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2053.283 E(kin)=8940.154 temperature=500.795 | | Etotal =-10993.437 grad(E)=35.294 E(BOND)=2918.849 E(ANGL)=2474.071 | | E(DIHE)=1906.604 E(IMPR)=208.863 E(VDW )=736.192 E(ELEC)=-19333.275 | | E(HARM)=0.000 E(CDIH)=17.291 E(NCS )=0.000 E(NOE )=77.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1974.592 E(kin)=8943.859 temperature=501.002 | | Etotal =-10918.451 grad(E)=35.359 E(BOND)=2858.554 E(ANGL)=2495.306 | | E(DIHE)=1919.672 E(IMPR)=204.138 E(VDW )=716.096 E(ELEC)=-19212.851 | | E(HARM)=0.000 E(CDIH)=23.199 E(NCS )=0.000 E(NOE )=77.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.426 E(kin)=53.173 temperature=2.979 | | Etotal =69.312 grad(E)=0.313 E(BOND)=47.650 E(ANGL)=47.301 | | E(DIHE)=15.394 E(IMPR)=6.459 E(VDW )=37.795 E(ELEC)=61.861 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1417.574 E(kin)=8953.710 temperature=501.554 | | Etotal =-10371.284 grad(E)=35.829 E(BOND)=2914.849 E(ANGL)=2448.182 | | E(DIHE)=2052.290 E(IMPR)=184.171 E(VDW )=665.537 E(ELEC)=-18722.490 | | E(HARM)=0.000 E(CDIH)=20.511 E(NCS )=0.000 E(NOE )=65.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=473.568 E(kin)=73.880 temperature=4.139 | | Etotal =475.743 grad(E)=0.582 E(BOND)=86.482 E(ANGL)=71.010 | | E(DIHE)=182.322 E(IMPR)=18.007 E(VDW )=103.548 E(ELEC)=315.500 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=11.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2184.279 E(kin)=8981.750 temperature=503.125 | | Etotal =-11166.030 grad(E)=34.853 E(BOND)=2847.885 E(ANGL)=2405.894 | | E(DIHE)=1924.322 E(IMPR)=209.301 E(VDW )=762.423 E(ELEC)=-19390.593 | | E(HARM)=0.000 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=64.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2128.603 E(kin)=8942.963 temperature=500.952 | | Etotal =-11071.566 grad(E)=35.221 E(BOND)=2829.663 E(ANGL)=2431.849 | | E(DIHE)=1909.204 E(IMPR)=210.731 E(VDW )=759.361 E(ELEC)=-19312.427 | | E(HARM)=0.000 E(CDIH)=22.760 E(NCS )=0.000 E(NOE )=77.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.077 E(kin)=57.551 temperature=3.224 | | Etotal =60.484 grad(E)=0.198 E(BOND)=47.111 E(ANGL)=32.058 | | E(DIHE)=10.052 E(IMPR)=3.472 E(VDW )=12.867 E(ELEC)=46.692 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=8.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1519.150 E(kin)=8952.175 temperature=501.468 | | Etotal =-10471.324 grad(E)=35.743 E(BOND)=2902.679 E(ANGL)=2445.849 | | E(DIHE)=2031.850 E(IMPR)=187.965 E(VDW )=678.940 E(ELEC)=-18806.767 | | E(HARM)=0.000 E(CDIH)=20.832 E(NCS )=0.000 E(NOE )=67.328 | | 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 350 steps ----------------------- | E(kin)+E(total)=504.322 E(kin)=71.874 temperature=4.026 | | Etotal =504.549 grad(E)=0.584 E(BOND)=87.272 E(ANGL)=67.093 | | E(DIHE)=176.108 E(IMPR)=19.132 E(VDW )=101.450 E(ELEC)=358.116 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=11.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2326.864 E(kin)=8841.734 temperature=495.282 | | Etotal =-11168.598 grad(E)=35.240 E(BOND)=2871.137 E(ANGL)=2386.286 | | E(DIHE)=1916.990 E(IMPR)=190.428 E(VDW )=627.799 E(ELEC)=-19246.813 | | E(HARM)=0.000 E(CDIH)=17.249 E(NCS )=0.000 E(NOE )=68.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2306.365 E(kin)=8941.724 temperature=500.883 | | Etotal =-11248.089 grad(E)=35.005 E(BOND)=2807.986 E(ANGL)=2394.726 | | E(DIHE)=1925.496 E(IMPR)=193.249 E(VDW )=659.196 E(ELEC)=-19314.440 | | E(HARM)=0.000 E(CDIH)=20.728 E(NCS )=0.000 E(NOE )=64.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.247 E(kin)=56.202 temperature=3.148 | | Etotal =66.220 grad(E)=0.230 E(BOND)=51.212 E(ANGL)=30.158 | | E(DIHE)=8.135 E(IMPR)=7.551 E(VDW )=76.036 E(ELEC)=75.297 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=7.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1617.551 E(kin)=8950.868 temperature=501.395 | | Etotal =-10568.420 grad(E)=35.650 E(BOND)=2890.842 E(ANGL)=2439.459 | | E(DIHE)=2018.555 E(IMPR)=188.626 E(VDW )=676.472 E(ELEC)=-18870.226 | | E(HARM)=0.000 E(CDIH)=20.819 E(NCS )=0.000 E(NOE )=67.033 | | 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 400 steps ----------------------- | E(kin)+E(total)=539.243 E(kin)=70.192 temperature=3.932 | | Etotal =537.856 grad(E)=0.604 E(BOND)=89.291 E(ANGL)=65.866 | | E(DIHE)=168.471 E(IMPR)=18.179 E(VDW )=98.848 E(ELEC)=375.652 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=11.238 | | 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 630460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2243.015 E(kin)=8970.282 temperature=502.482 | | Etotal =-11213.297 grad(E)=34.981 E(BOND)=2833.037 E(ANGL)=2444.163 | | E(DIHE)=1886.204 E(IMPR)=221.511 E(VDW )=607.041 E(ELEC)=-19291.227 | | E(HARM)=0.000 E(CDIH)=23.396 E(NCS )=0.000 E(NOE )=62.576 | | 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)=-2242.087 E(kin)=8918.701 temperature=499.593 | | Etotal =-11160.789 grad(E)=34.961 E(BOND)=2800.499 E(ANGL)=2429.944 | | E(DIHE)=1910.001 E(IMPR)=205.755 E(VDW )=644.325 E(ELEC)=-19247.141 | | E(HARM)=0.000 E(CDIH)=21.642 E(NCS )=0.000 E(NOE )=74.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.853 E(kin)=50.285 temperature=2.817 | | Etotal =59.900 grad(E)=0.152 E(BOND)=35.906 E(ANGL)=36.977 | | E(DIHE)=11.519 E(IMPR)=10.588 E(VDW )=33.504 E(ELEC)=42.323 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=10.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1686.944 E(kin)=8947.294 temperature=501.195 | | Etotal =-10634.239 grad(E)=35.574 E(BOND)=2880.804 E(ANGL)=2438.402 | | E(DIHE)=2006.494 E(IMPR)=190.529 E(VDW )=672.900 E(ELEC)=-18912.106 | | E(HARM)=0.000 E(CDIH)=20.911 E(NCS )=0.000 E(NOE )=67.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=545.207 E(kin)=69.012 temperature=3.866 | | Etotal =540.557 grad(E)=0.611 E(BOND)=89.646 E(ANGL)=63.381 | | E(DIHE)=162.504 E(IMPR)=18.308 E(VDW )=94.404 E(ELEC)=373.718 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=11.351 | | 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 639820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2263.129 E(kin)=8924.432 temperature=499.914 | | Etotal =-11187.560 grad(E)=34.873 E(BOND)=2829.441 E(ANGL)=2461.779 | | E(DIHE)=1916.208 E(IMPR)=194.284 E(VDW )=651.289 E(ELEC)=-19316.590 | | E(HARM)=0.000 E(CDIH)=14.390 E(NCS )=0.000 E(NOE )=61.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2332.178 E(kin)=8927.363 temperature=500.078 | | Etotal =-11259.541 grad(E)=34.857 E(BOND)=2788.804 E(ANGL)=2452.307 | | E(DIHE)=1896.240 E(IMPR)=201.390 E(VDW )=656.768 E(ELEC)=-19341.245 | | E(HARM)=0.000 E(CDIH)=21.046 E(NCS )=0.000 E(NOE )=65.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.578 E(kin)=57.678 temperature=3.231 | | Etotal =70.595 grad(E)=0.159 E(BOND)=41.796 E(ANGL)=40.238 | | E(DIHE)=13.260 E(IMPR)=11.166 E(VDW )=27.590 E(ELEC)=71.321 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=7.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1751.468 E(kin)=8945.301 temperature=501.083 | | Etotal =-10696.769 grad(E)=35.502 E(BOND)=2871.604 E(ANGL)=2439.792 | | E(DIHE)=1995.468 E(IMPR)=191.615 E(VDW )=671.287 E(ELEC)=-18955.020 | | E(HARM)=0.000 E(CDIH)=20.924 E(NCS )=0.000 E(NOE )=67.560 | | 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 500 steps ----------------------- | E(kin)+E(total)=552.505 E(kin)=68.226 temperature=3.822 | | Etotal =546.507 grad(E)=0.620 E(BOND)=90.383 E(ANGL)=61.602 | | E(DIHE)=157.729 E(IMPR)=18.021 E(VDW )=90.113 E(ELEC)=377.865 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=11.079 | | 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 646960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2384.378 E(kin)=8926.856 temperature=500.050 | | Etotal =-11311.235 grad(E)=34.976 E(BOND)=2773.661 E(ANGL)=2506.383 | | E(DIHE)=1896.190 E(IMPR)=201.955 E(VDW )=616.109 E(ELEC)=-19409.746 | | E(HARM)=0.000 E(CDIH)=26.850 E(NCS )=0.000 E(NOE )=77.362 | | 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)=-2354.583 E(kin)=8941.175 temperature=500.852 | | Etotal =-11295.758 grad(E)=34.830 E(BOND)=2788.247 E(ANGL)=2456.990 | | E(DIHE)=1891.664 E(IMPR)=199.598 E(VDW )=666.001 E(ELEC)=-19389.931 | | E(HARM)=0.000 E(CDIH)=20.989 E(NCS )=0.000 E(NOE )=70.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.522 E(kin)=46.275 temperature=2.592 | | Etotal =57.466 grad(E)=0.195 E(BOND)=49.890 E(ANGL)=40.166 | | E(DIHE)=10.943 E(IMPR)=7.862 E(VDW )=18.711 E(ELEC)=41.013 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=8.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1806.296 E(kin)=8944.926 temperature=501.062 | | Etotal =-10751.222 grad(E)=35.441 E(BOND)=2864.026 E(ANGL)=2441.356 | | E(DIHE)=1986.032 E(IMPR)=192.341 E(VDW )=670.806 E(ELEC)=-18994.557 | | E(HARM)=0.000 E(CDIH)=20.930 E(NCS )=0.000 E(NOE )=67.844 | | 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 550 steps ----------------------- | E(kin)+E(total)=554.793 E(kin)=66.541 temperature=3.727 | | Etotal =549.063 grad(E)=0.625 E(BOND)=90.703 E(ANGL)=60.174 | | E(DIHE)=153.356 E(IMPR)=17.496 E(VDW )=86.118 E(ELEC)=381.558 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=10.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2583.766 E(kin)=8881.690 temperature=497.520 | | Etotal =-11465.457 grad(E)=34.561 E(BOND)=2727.928 E(ANGL)=2452.487 | | E(DIHE)=1877.842 E(IMPR)=207.127 E(VDW )=573.091 E(ELEC)=-19399.201 | | E(HARM)=0.000 E(CDIH)=26.358 E(NCS )=0.000 E(NOE )=68.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2462.727 E(kin)=8949.022 temperature=501.292 | | Etotal =-11411.749 grad(E)=34.770 E(BOND)=2766.691 E(ANGL)=2441.411 | | E(DIHE)=1890.214 E(IMPR)=207.508 E(VDW )=569.985 E(ELEC)=-19379.964 | | E(HARM)=0.000 E(CDIH)=21.394 E(NCS )=0.000 E(NOE )=71.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.883 E(kin)=47.748 temperature=2.675 | | Etotal =78.894 grad(E)=0.157 E(BOND)=53.797 E(ANGL)=32.618 | | E(DIHE)=11.427 E(IMPR)=5.427 E(VDW )=19.546 E(ELEC)=46.521 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=6.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1860.999 E(kin)=8945.267 temperature=501.081 | | Etotal =-10806.266 grad(E)=35.385 E(BOND)=2855.915 E(ANGL)=2441.360 | | E(DIHE)=1978.047 E(IMPR)=193.605 E(VDW )=662.405 E(ELEC)=-19026.674 | | E(HARM)=0.000 E(CDIH)=20.969 E(NCS )=0.000 E(NOE )=68.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=561.578 E(kin)=65.192 temperature=3.652 | | Etotal =556.951 grad(E)=0.628 E(BOND)=92.230 E(ANGL)=58.377 | | E(DIHE)=149.233 E(IMPR)=17.339 E(VDW )=87.216 E(ELEC)=380.764 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=10.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2502.400 E(kin)=8968.293 temperature=502.371 | | Etotal =-11470.693 grad(E)=34.437 E(BOND)=2706.958 E(ANGL)=2441.402 | | E(DIHE)=1858.881 E(IMPR)=210.757 E(VDW )=655.555 E(ELEC)=-19414.310 | | E(HARM)=0.000 E(CDIH)=18.313 E(NCS )=0.000 E(NOE )=51.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2522.020 E(kin)=8916.896 temperature=499.492 | | Etotal =-11438.916 grad(E)=34.712 E(BOND)=2769.212 E(ANGL)=2432.286 | | E(DIHE)=1887.163 E(IMPR)=207.171 E(VDW )=613.396 E(ELEC)=-19429.882 | | E(HARM)=0.000 E(CDIH)=19.484 E(NCS )=0.000 E(NOE )=62.255 | | 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)=36.799 E(kin)=52.827 temperature=2.959 | | Etotal =57.967 grad(E)=0.190 E(BOND)=46.252 E(ANGL)=36.018 | | E(DIHE)=9.948 E(IMPR)=4.220 E(VDW )=19.228 E(ELEC)=58.806 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1911.847 E(kin)=8943.085 temperature=500.959 | | Etotal =-10854.932 grad(E)=35.333 E(BOND)=2849.246 E(ANGL)=2440.662 | | E(DIHE)=1971.056 E(IMPR)=194.648 E(VDW )=658.635 E(ELEC)=-19057.690 | | E(HARM)=0.000 E(CDIH)=20.854 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 650 steps ----------------------- | E(kin)+E(total)=567.663 E(kin)=64.768 temperature=3.628 | | Etotal =561.259 grad(E)=0.632 E(BOND)=92.468 E(ANGL)=57.021 | | E(DIHE)=145.436 E(IMPR)=17.086 E(VDW )=84.973 E(ELEC)=381.627 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=10.433 | | 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 668867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2570.587 E(kin)=8945.964 temperature=501.120 | | Etotal =-11516.551 grad(E)=34.780 E(BOND)=2751.949 E(ANGL)=2365.047 | | E(DIHE)=1871.177 E(IMPR)=194.054 E(VDW )=495.100 E(ELEC)=-19297.070 | | E(HARM)=0.000 E(CDIH)=24.670 E(NCS )=0.000 E(NOE )=78.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2567.265 E(kin)=8935.509 temperature=500.535 | | Etotal =-11502.775 grad(E)=34.690 E(BOND)=2766.445 E(ANGL)=2443.988 | | E(DIHE)=1862.545 E(IMPR)=207.465 E(VDW )=600.124 E(ELEC)=-19469.703 | | E(HARM)=0.000 E(CDIH)=20.249 E(NCS )=0.000 E(NOE )=66.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.717 E(kin)=46.246 temperature=2.591 | | Etotal =43.666 grad(E)=0.199 E(BOND)=57.114 E(ANGL)=28.456 | | E(DIHE)=8.875 E(IMPR)=7.382 E(VDW )=81.107 E(ELEC)=100.900 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=7.864 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1958.662 E(kin)=8942.544 temperature=500.929 | | Etotal =-10901.206 grad(E)=35.287 E(BOND)=2843.331 E(ANGL)=2440.900 | | E(DIHE)=1963.305 E(IMPR)=195.564 E(VDW )=654.455 E(ELEC)=-19087.120 | | E(HARM)=0.000 E(CDIH)=20.811 E(NCS )=0.000 E(NOE )=67.547 | | 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 700 steps ----------------------- | E(kin)+E(total)=572.500 E(kin)=63.654 temperature=3.566 | | Etotal =566.113 grad(E)=0.633 E(BOND)=92.884 E(ANGL)=55.477 | | E(DIHE)=142.924 E(IMPR)=16.908 E(VDW )=86.033 E(ELEC)=383.696 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=10.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2600.312 E(kin)=9009.718 temperature=504.691 | | Etotal =-11610.029 grad(E)=34.444 E(BOND)=2717.458 E(ANGL)=2373.900 | | E(DIHE)=1858.023 E(IMPR)=206.038 E(VDW )=460.487 E(ELEC)=-19320.855 | | E(HARM)=0.000 E(CDIH)=33.675 E(NCS )=0.000 E(NOE )=61.244 | | 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)=-2557.219 E(kin)=8930.361 temperature=500.246 | | Etotal =-11487.580 grad(E)=34.675 E(BOND)=2762.029 E(ANGL)=2380.856 | | E(DIHE)=1872.704 E(IMPR)=208.875 E(VDW )=502.689 E(ELEC)=-19310.602 | | E(HARM)=0.000 E(CDIH)=24.070 E(NCS )=0.000 E(NOE )=71.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.388 E(kin)=39.896 temperature=2.235 | | Etotal =49.898 grad(E)=0.111 E(BOND)=41.339 E(ANGL)=28.353 | | E(DIHE)=9.689 E(IMPR)=11.237 E(VDW )=31.629 E(ELEC)=42.979 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=5.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1998.566 E(kin)=8941.732 temperature=500.883 | | Etotal =-10940.298 grad(E)=35.246 E(BOND)=2837.911 E(ANGL)=2436.897 | | E(DIHE)=1957.265 E(IMPR)=196.451 E(VDW )=644.338 E(ELEC)=-19102.019 | | E(HARM)=0.000 E(CDIH)=21.028 E(NCS )=0.000 E(NOE )=67.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=572.940 E(kin)=62.426 temperature=3.497 | | Etotal =566.285 grad(E)=0.631 E(BOND)=92.614 E(ANGL)=56.129 | | E(DIHE)=139.937 E(IMPR)=16.919 E(VDW )=91.696 E(ELEC)=375.018 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=10.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2703.179 E(kin)=8929.619 temperature=500.205 | | Etotal =-11632.797 grad(E)=34.462 E(BOND)=2694.009 E(ANGL)=2394.378 | | E(DIHE)=1871.726 E(IMPR)=210.363 E(VDW )=520.834 E(ELEC)=-19411.540 | | E(HARM)=0.000 E(CDIH)=22.834 E(NCS )=0.000 E(NOE )=64.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2640.037 E(kin)=8937.828 temperature=500.664 | | Etotal =-11577.865 grad(E)=34.560 E(BOND)=2740.489 E(ANGL)=2386.109 | | E(DIHE)=1875.399 E(IMPR)=197.952 E(VDW )=497.023 E(ELEC)=-19360.730 | | E(HARM)=0.000 E(CDIH)=26.995 E(NCS )=0.000 E(NOE )=58.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.392 E(kin)=30.695 temperature=1.719 | | Etotal =40.140 grad(E)=0.121 E(BOND)=37.569 E(ANGL)=33.509 | | E(DIHE)=8.340 E(IMPR)=4.574 E(VDW )=38.581 E(ELEC)=53.356 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=5.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2038.658 E(kin)=8941.488 temperature=500.870 | | Etotal =-10980.146 grad(E)=35.204 E(BOND)=2831.822 E(ANGL)=2433.722 | | E(DIHE)=1952.148 E(IMPR)=196.545 E(VDW )=635.131 E(ELEC)=-19118.188 | | E(HARM)=0.000 E(CDIH)=21.401 E(NCS )=0.000 E(NOE )=67.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=576.093 E(kin)=60.937 temperature=3.413 | | Etotal =569.697 grad(E)=0.634 E(BOND)=93.197 E(ANGL)=56.346 | | E(DIHE)=136.951 E(IMPR)=16.426 E(VDW )=96.162 E(ELEC)=368.712 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=10.103 | | 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 685025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2686.208 E(kin)=8936.027 temperature=500.564 | | Etotal =-11622.236 grad(E)=34.518 E(BOND)=2737.259 E(ANGL)=2421.161 | | E(DIHE)=1872.418 E(IMPR)=200.678 E(VDW )=560.989 E(ELEC)=-19498.179 | | E(HARM)=0.000 E(CDIH)=14.620 E(NCS )=0.000 E(NOE )=68.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2649.423 E(kin)=8923.966 temperature=499.888 | | Etotal =-11573.388 grad(E)=34.546 E(BOND)=2741.118 E(ANGL)=2419.745 | | E(DIHE)=1872.574 E(IMPR)=206.604 E(VDW )=554.039 E(ELEC)=-19462.485 | | E(HARM)=0.000 E(CDIH)=20.335 E(NCS )=0.000 E(NOE )=74.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.679 E(kin)=46.905 temperature=2.627 | | Etotal =51.405 grad(E)=0.129 E(BOND)=40.001 E(ANGL)=26.699 | | E(DIHE)=8.241 E(IMPR)=6.191 E(VDW )=36.599 E(ELEC)=76.868 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=7.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2074.585 E(kin)=8940.457 temperature=500.812 | | Etotal =-11015.042 grad(E)=35.165 E(BOND)=2826.487 E(ANGL)=2432.900 | | E(DIHE)=1947.467 E(IMPR)=197.137 E(VDW )=630.360 E(ELEC)=-19138.441 | | E(HARM)=0.000 E(CDIH)=21.339 E(NCS )=0.000 E(NOE )=67.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=577.134 E(kin)=60.343 temperature=3.380 | | Etotal =570.178 grad(E)=0.635 E(BOND)=93.404 E(ANGL)=55.144 | | E(DIHE)=134.190 E(IMPR)=16.180 E(VDW )=95.635 E(ELEC)=367.235 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=10.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2695.273 E(kin)=8931.798 temperature=500.327 | | Etotal =-11627.071 grad(E)=34.430 E(BOND)=2767.754 E(ANGL)=2460.144 | | E(DIHE)=1870.129 E(IMPR)=201.330 E(VDW )=466.899 E(ELEC)=-19487.121 | | E(HARM)=0.000 E(CDIH)=22.845 E(NCS )=0.000 E(NOE )=70.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2701.696 E(kin)=8926.186 temperature=500.012 | | Etotal =-11627.881 grad(E)=34.512 E(BOND)=2743.010 E(ANGL)=2415.558 | | E(DIHE)=1882.694 E(IMPR)=201.044 E(VDW )=563.035 E(ELEC)=-19518.713 | | E(HARM)=0.000 E(CDIH)=22.117 E(NCS )=0.000 E(NOE )=63.373 | | 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)=13.186 E(kin)=34.442 temperature=1.929 | | Etotal =35.359 grad(E)=0.171 E(BOND)=42.433 E(ANGL)=35.036 | | E(DIHE)=5.415 E(IMPR)=4.455 E(VDW )=42.407 E(ELEC)=51.204 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=3.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2109.425 E(kin)=8939.664 temperature=500.767 | | Etotal =-11049.089 grad(E)=35.129 E(BOND)=2821.849 E(ANGL)=2431.937 | | E(DIHE)=1943.869 E(IMPR)=197.354 E(VDW )=626.620 E(ELEC)=-19159.567 | | E(HARM)=0.000 E(CDIH)=21.382 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 900 steps ----------------------- | E(kin)+E(total)=578.984 E(kin)=59.292 temperature=3.321 | | Etotal =571.679 grad(E)=0.636 E(BOND)=93.302 E(ANGL)=54.368 | | E(DIHE)=131.257 E(IMPR)=15.785 E(VDW )=94.740 E(ELEC)=367.563 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=9.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2764.987 E(kin)=9014.505 temperature=504.960 | | Etotal =-11779.492 grad(E)=34.555 E(BOND)=2763.178 E(ANGL)=2373.802 | | E(DIHE)=1882.110 E(IMPR)=210.508 E(VDW )=360.862 E(ELEC)=-19442.817 | | E(HARM)=0.000 E(CDIH)=18.337 E(NCS )=0.000 E(NOE )=54.529 | | 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)=-2701.813 E(kin)=8938.040 temperature=500.676 | | Etotal =-11639.853 grad(E)=34.542 E(BOND)=2740.017 E(ANGL)=2446.308 | | E(DIHE)=1872.619 E(IMPR)=208.290 E(VDW )=467.159 E(ELEC)=-19458.231 | | E(HARM)=0.000 E(CDIH)=19.835 E(NCS )=0.000 E(NOE )=64.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.763 E(kin)=47.942 temperature=2.686 | | Etotal =56.656 grad(E)=0.215 E(BOND)=38.080 E(ANGL)=31.962 | | E(DIHE)=7.526 E(IMPR)=6.769 E(VDW )=32.466 E(ELEC)=23.490 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=11.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2140.603 E(kin)=8939.579 temperature=500.763 | | Etotal =-11080.182 grad(E)=35.098 E(BOND)=2817.542 E(ANGL)=2432.693 | | E(DIHE)=1940.119 E(IMPR)=197.929 E(VDW )=618.227 E(ELEC)=-19175.286 | | E(HARM)=0.000 E(CDIH)=21.300 E(NCS )=0.000 E(NOE )=67.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=578.876 E(kin)=58.751 temperature=3.291 | | Etotal =572.003 grad(E)=0.635 E(BOND)=93.045 E(ANGL)=53.520 | | E(DIHE)=128.754 E(IMPR)=15.634 E(VDW )=99.129 E(ELEC)=363.962 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=10.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2852.840 E(kin)=8931.376 temperature=500.303 | | Etotal =-11784.216 grad(E)=34.420 E(BOND)=2697.379 E(ANGL)=2357.927 | | E(DIHE)=1884.674 E(IMPR)=189.136 E(VDW )=584.909 E(ELEC)=-19570.406 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=59.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2787.242 E(kin)=8933.327 temperature=500.412 | | Etotal =-11720.568 grad(E)=34.487 E(BOND)=2739.331 E(ANGL)=2411.172 | | E(DIHE)=1872.838 E(IMPR)=199.263 E(VDW )=465.484 E(ELEC)=-19491.498 | | E(HARM)=0.000 E(CDIH)=18.977 E(NCS )=0.000 E(NOE )=63.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.394 E(kin)=51.976 temperature=2.912 | | Etotal =66.611 grad(E)=0.232 E(BOND)=52.293 E(ANGL)=29.751 | | E(DIHE)=7.939 E(IMPR)=4.549 E(VDW )=49.332 E(ELEC)=55.210 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=3.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2172.935 E(kin)=8939.266 temperature=500.745 | | Etotal =-11112.201 grad(E)=35.067 E(BOND)=2813.632 E(ANGL)=2431.617 | | E(DIHE)=1936.755 E(IMPR)=197.996 E(VDW )=610.590 E(ELEC)=-19191.097 | | E(HARM)=0.000 E(CDIH)=21.184 E(NCS )=0.000 E(NOE )=67.122 | | 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 1000 steps ----------------------- | E(kin)+E(total)=581.631 E(kin)=58.446 temperature=3.274 | | Etotal =574.917 grad(E)=0.635 E(BOND)=93.015 E(ANGL)=52.796 | | E(DIHE)=126.360 E(IMPR)=15.275 E(VDW )=102.787 E(ELEC)=361.590 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=9.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2795.617 E(kin)=8904.582 temperature=498.802 | | Etotal =-11700.198 grad(E)=34.705 E(BOND)=2765.155 E(ANGL)=2407.744 | | E(DIHE)=1861.793 E(IMPR)=214.607 E(VDW )=515.970 E(ELEC)=-19569.884 | | E(HARM)=0.000 E(CDIH)=37.633 E(NCS )=0.000 E(NOE )=66.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2817.436 E(kin)=8920.022 temperature=499.667 | | Etotal =-11737.458 grad(E)=34.531 E(BOND)=2755.583 E(ANGL)=2392.345 | | E(DIHE)=1865.226 E(IMPR)=196.951 E(VDW )=518.809 E(ELEC)=-19556.370 | | E(HARM)=0.000 E(CDIH)=23.697 E(NCS )=0.000 E(NOE )=66.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.318 E(kin)=58.158 temperature=3.258 | | Etotal =62.679 grad(E)=0.343 E(BOND)=45.321 E(ANGL)=43.936 | | E(DIHE)=7.502 E(IMPR)=8.441 E(VDW )=52.287 E(ELEC)=40.096 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2203.626 E(kin)=8938.350 temperature=500.694 | | Etotal =-11141.975 grad(E)=35.042 E(BOND)=2810.867 E(ANGL)=2429.747 | | E(DIHE)=1933.349 E(IMPR)=197.946 E(VDW )=606.220 E(ELEC)=-19208.491 | | E(HARM)=0.000 E(CDIH)=21.304 E(NCS )=0.000 E(NOE )=67.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=584.007 E(kin)=58.576 temperature=3.281 | | Etotal =576.807 grad(E)=0.635 E(BOND)=92.143 E(ANGL)=53.071 | | E(DIHE)=124.263 E(IMPR)=15.022 E(VDW )=102.831 E(ELEC)=361.453 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=9.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2793.525 E(kin)=8885.050 temperature=497.708 | | Etotal =-11678.575 grad(E)=34.734 E(BOND)=2829.348 E(ANGL)=2414.064 | | E(DIHE)=1856.846 E(IMPR)=194.679 E(VDW )=434.294 E(ELEC)=-19490.944 | | E(HARM)=0.000 E(CDIH)=15.244 E(NCS )=0.000 E(NOE )=67.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2827.079 E(kin)=8925.007 temperature=499.946 | | Etotal =-11752.086 grad(E)=34.538 E(BOND)=2744.867 E(ANGL)=2412.280 | | E(DIHE)=1865.284 E(IMPR)=199.400 E(VDW )=505.352 E(ELEC)=-19573.010 | | E(HARM)=0.000 E(CDIH)=23.634 E(NCS )=0.000 E(NOE )=70.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.873 E(kin)=41.455 temperature=2.322 | | Etotal =43.774 grad(E)=0.153 E(BOND)=43.170 E(ANGL)=24.737 | | E(DIHE)=14.273 E(IMPR)=7.097 E(VDW )=29.429 E(ELEC)=57.064 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=4.420 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2231.964 E(kin)=8937.743 temperature=500.660 | | Etotal =-11169.708 grad(E)=35.019 E(BOND)=2807.867 E(ANGL)=2428.953 | | E(DIHE)=1930.255 E(IMPR)=198.012 E(VDW )=601.635 E(ELEC)=-19225.060 | | E(HARM)=0.000 E(CDIH)=21.410 E(NCS )=0.000 E(NOE )=67.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=585.189 E(kin)=57.975 temperature=3.248 | | Etotal =577.773 grad(E)=0.630 E(BOND)=91.533 E(ANGL)=52.245 | | E(DIHE)=122.269 E(IMPR)=14.757 E(VDW )=102.832 E(ELEC)=361.418 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=9.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2765.220 E(kin)=8898.531 temperature=498.463 | | Etotal =-11663.751 grad(E)=34.491 E(BOND)=2832.563 E(ANGL)=2393.570 | | E(DIHE)=1850.898 E(IMPR)=204.906 E(VDW )=408.640 E(ELEC)=-19442.653 | | E(HARM)=0.000 E(CDIH)=23.089 E(NCS )=0.000 E(NOE )=65.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2812.588 E(kin)=8921.856 temperature=499.770 | | Etotal =-11734.444 grad(E)=34.579 E(BOND)=2744.406 E(ANGL)=2392.233 | | E(DIHE)=1869.138 E(IMPR)=194.488 E(VDW )=421.224 E(ELEC)=-19445.765 | | E(HARM)=0.000 E(CDIH)=21.864 E(NCS )=0.000 E(NOE )=67.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.081 E(kin)=47.983 temperature=2.688 | | Etotal =54.728 grad(E)=0.277 E(BOND)=44.594 E(ANGL)=24.410 | | E(DIHE)=11.776 E(IMPR)=4.779 E(VDW )=15.273 E(ELEC)=31.430 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=5.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2257.209 E(kin)=8937.052 temperature=500.621 | | Etotal =-11194.261 grad(E)=35.000 E(BOND)=2805.108 E(ANGL)=2427.357 | | E(DIHE)=1927.598 E(IMPR)=197.859 E(VDW )=593.791 E(ELEC)=-19234.656 | | E(HARM)=0.000 E(CDIH)=21.430 E(NCS )=0.000 E(NOE )=67.252 | | 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 1150 steps ----------------------- | E(kin)+E(total)=584.464 E(kin)=57.667 temperature=3.230 | | Etotal =576.803 grad(E)=0.625 E(BOND)=90.928 E(ANGL)=51.893 | | E(DIHE)=120.254 E(IMPR)=14.485 E(VDW )=107.138 E(ELEC)=356.388 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=9.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2784.761 E(kin)=8856.055 temperature=496.084 | | Etotal =-11640.817 grad(E)=34.798 E(BOND)=2853.854 E(ANGL)=2384.750 | | E(DIHE)=1855.992 E(IMPR)=205.797 E(VDW )=407.733 E(ELEC)=-19435.114 | | E(HARM)=0.000 E(CDIH)=22.561 E(NCS )=0.000 E(NOE )=63.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2794.508 E(kin)=8928.137 temperature=500.122 | | Etotal =-11722.645 grad(E)=34.652 E(BOND)=2759.827 E(ANGL)=2390.291 | | E(DIHE)=1851.072 E(IMPR)=201.450 E(VDW )=424.590 E(ELEC)=-19439.882 | | E(HARM)=0.000 E(CDIH)=22.467 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 50 steps ----------------------- | E(kin)+E(total)=32.140 E(kin)=52.518 temperature=2.942 | | Etotal =57.360 grad(E)=0.266 E(BOND)=47.629 E(ANGL)=25.536 | | E(DIHE)=5.379 E(IMPR)=6.107 E(VDW )=17.967 E(ELEC)=47.585 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=4.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2279.596 E(kin)=8936.681 temperature=500.600 | | Etotal =-11216.277 grad(E)=34.985 E(BOND)=2803.221 E(ANGL)=2425.812 | | E(DIHE)=1924.409 E(IMPR)=198.009 E(VDW )=586.741 E(ELEC)=-19243.207 | | E(HARM)=0.000 E(CDIH)=21.473 E(NCS )=0.000 E(NOE )=67.264 | | 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 1200 steps ----------------------- | E(kin)+E(total)=582.182 E(kin)=57.490 temperature=3.220 | | Etotal =574.564 grad(E)=0.618 E(BOND)=89.999 E(ANGL)=51.601 | | E(DIHE)=118.716 E(IMPR)=14.253 E(VDW )=110.258 E(ELEC)=351.421 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=9.263 | | 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 702595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2717.862 E(kin)=8916.303 temperature=499.459 | | Etotal =-11634.165 grad(E)=34.852 E(BOND)=2844.516 E(ANGL)=2425.966 | | E(DIHE)=1837.788 E(IMPR)=216.745 E(VDW )=513.706 E(ELEC)=-19566.502 | | E(HARM)=0.000 E(CDIH)=24.588 E(NCS )=0.000 E(NOE )=69.027 | | 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)=-2776.066 E(kin)=8919.565 temperature=499.641 | | Etotal =-11695.631 grad(E)=34.694 E(BOND)=2761.937 E(ANGL)=2385.868 | | E(DIHE)=1860.890 E(IMPR)=217.845 E(VDW )=412.421 E(ELEC)=-19423.371 | | E(HARM)=0.000 E(CDIH)=20.433 E(NCS )=0.000 E(NOE )=68.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.890 E(kin)=56.442 temperature=3.162 | | Etotal =79.585 grad(E)=0.242 E(BOND)=38.947 E(ANGL)=51.263 | | E(DIHE)=8.619 E(IMPR)=7.760 E(VDW )=46.707 E(ELEC)=45.766 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=7.661 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2299.455 E(kin)=8935.996 temperature=500.562 | | Etotal =-11235.451 grad(E)=34.974 E(BOND)=2801.570 E(ANGL)=2424.214 | | E(DIHE)=1921.868 E(IMPR)=198.802 E(VDW )=579.768 E(ELEC)=-19250.413 | | E(HARM)=0.000 E(CDIH)=21.431 E(NCS )=0.000 E(NOE )=67.308 | | 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 1250 steps ----------------------- | E(kin)+E(total)=578.772 E(kin)=57.546 temperature=3.224 | | Etotal =570.961 grad(E)=0.610 E(BOND)=88.893 E(ANGL)=52.178 | | E(DIHE)=116.995 E(IMPR)=14.578 E(VDW )=113.687 E(ELEC)=346.247 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=9.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2841.456 E(kin)=9002.525 temperature=504.289 | | Etotal =-11843.982 grad(E)=34.504 E(BOND)=2692.577 E(ANGL)=2424.700 | | E(DIHE)=1829.088 E(IMPR)=203.879 E(VDW )=397.490 E(ELEC)=-19485.052 | | E(HARM)=0.000 E(CDIH)=18.194 E(NCS )=0.000 E(NOE )=75.142 | | 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)=-2800.448 E(kin)=8942.795 temperature=500.943 | | Etotal =-11743.243 grad(E)=34.738 E(BOND)=2765.054 E(ANGL)=2400.919 | | E(DIHE)=1845.294 E(IMPR)=204.611 E(VDW )=452.041 E(ELEC)=-19504.843 | | E(HARM)=0.000 E(CDIH)=19.946 E(NCS )=0.000 E(NOE )=73.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.674 E(kin)=43.972 temperature=2.463 | | Etotal =51.675 grad(E)=0.139 E(BOND)=39.303 E(ANGL)=25.054 | | E(DIHE)=7.981 E(IMPR)=7.967 E(VDW )=42.996 E(ELEC)=33.924 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=4.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2318.724 E(kin)=8936.258 temperature=500.577 | | Etotal =-11254.982 grad(E)=34.964 E(BOND)=2800.166 E(ANGL)=2423.318 | | E(DIHE)=1918.923 E(IMPR)=199.026 E(VDW )=574.856 E(ELEC)=-19260.199 | | E(HARM)=0.000 E(CDIH)=21.374 E(NCS )=0.000 E(NOE )=67.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=575.710 E(kin)=57.098 temperature=3.198 | | Etotal =568.416 grad(E)=0.601 E(BOND)=87.788 E(ANGL)=51.595 | | E(DIHE)=115.675 E(IMPR)=14.424 E(VDW )=114.464 E(ELEC)=343.095 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=9.155 | | 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 702297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2910.117 E(kin)=8889.812 temperature=497.975 | | Etotal =-11799.929 grad(E)=34.521 E(BOND)=2686.123 E(ANGL)=2405.733 | | E(DIHE)=1830.607 E(IMPR)=201.708 E(VDW )=406.189 E(ELEC)=-19413.701 | | E(HARM)=0.000 E(CDIH)=18.825 E(NCS )=0.000 E(NOE )=64.588 | | 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)=-2879.084 E(kin)=8931.163 temperature=500.291 | | Etotal =-11810.247 grad(E)=34.670 E(BOND)=2748.421 E(ANGL)=2384.604 | | E(DIHE)=1838.327 E(IMPR)=199.143 E(VDW )=404.835 E(ELEC)=-19478.859 | | E(HARM)=0.000 E(CDIH)=17.455 E(NCS )=0.000 E(NOE )=75.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.581 E(kin)=45.539 temperature=2.551 | | Etotal =57.856 grad(E)=0.220 E(BOND)=35.481 E(ANGL)=40.793 | | E(DIHE)=5.525 E(IMPR)=6.299 E(VDW )=23.446 E(ELEC)=39.362 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=6.571 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2339.478 E(kin)=8936.069 temperature=500.566 | | Etotal =-11275.547 grad(E)=34.954 E(BOND)=2798.249 E(ANGL)=2421.885 | | E(DIHE)=1915.938 E(IMPR)=199.030 E(VDW )=568.558 E(ELEC)=-19268.298 | | E(HARM)=0.000 E(CDIH)=21.229 E(NCS )=0.000 E(NOE )=67.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=574.828 E(kin)=56.721 temperature=3.177 | | Etotal =567.671 grad(E)=0.594 E(BOND)=86.968 E(ANGL)=51.755 | | E(DIHE)=114.533 E(IMPR)=14.206 E(VDW )=116.911 E(ELEC)=339.289 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=9.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2808.058 E(kin)=8899.150 temperature=498.498 | | Etotal =-11707.209 grad(E)=34.744 E(BOND)=2784.543 E(ANGL)=2326.969 | | E(DIHE)=1856.014 E(IMPR)=197.855 E(VDW )=462.696 E(ELEC)=-19409.988 | | E(HARM)=0.000 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=65.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2878.897 E(kin)=8914.727 temperature=499.370 | | Etotal =-11793.623 grad(E)=34.671 E(BOND)=2757.571 E(ANGL)=2376.252 | | E(DIHE)=1845.957 E(IMPR)=192.101 E(VDW )=411.754 E(ELEC)=-19465.329 | | E(HARM)=0.000 E(CDIH)=20.115 E(NCS )=0.000 E(NOE )=67.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.715 E(kin)=31.224 temperature=1.749 | | Etotal =53.252 grad(E)=0.169 E(BOND)=42.578 E(ANGL)=33.230 | | E(DIHE)=7.925 E(IMPR)=10.292 E(VDW )=22.791 E(ELEC)=42.038 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=8.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2358.743 E(kin)=8935.307 temperature=500.523 | | Etotal =-11294.050 grad(E)=34.943 E(BOND)=2796.796 E(ANGL)=2420.255 | | E(DIHE)=1913.439 E(IMPR)=198.782 E(VDW )=562.958 E(ELEC)=-19275.334 | | E(HARM)=0.000 E(CDIH)=21.189 E(NCS )=0.000 E(NOE )=67.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=573.319 E(kin)=56.150 temperature=3.145 | | Etotal =565.761 grad(E)=0.586 E(BOND)=86.110 E(ANGL)=51.904 | | E(DIHE)=113.226 E(IMPR)=14.144 E(VDW )=118.513 E(ELEC)=335.270 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=9.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2742.928 E(kin)=8891.209 temperature=498.053 | | Etotal =-11634.137 grad(E)=35.040 E(BOND)=2792.980 E(ANGL)=2356.563 | | E(DIHE)=1850.494 E(IMPR)=186.026 E(VDW )=405.190 E(ELEC)=-19300.197 | | E(HARM)=0.000 E(CDIH)=19.079 E(NCS )=0.000 E(NOE )=55.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.509 E(kin)=8918.481 temperature=499.581 | | Etotal =-11667.990 grad(E)=34.779 E(BOND)=2773.502 E(ANGL)=2370.977 | | E(DIHE)=1863.974 E(IMPR)=192.653 E(VDW )=410.925 E(ELEC)=-19362.182 | | E(HARM)=0.000 E(CDIH)=17.879 E(NCS )=0.000 E(NOE )=64.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.822 E(kin)=37.109 temperature=2.079 | | Etotal =34.422 grad(E)=0.190 E(BOND)=42.045 E(ANGL)=29.156 | | E(DIHE)=7.677 E(IMPR)=7.658 E(VDW )=41.700 E(ELEC)=45.120 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2372.218 E(kin)=8934.727 temperature=500.491 | | Etotal =-11306.944 grad(E)=34.938 E(BOND)=2795.993 E(ANGL)=2418.556 | | E(DIHE)=1911.733 E(IMPR)=198.571 E(VDW )=557.716 E(ELEC)=-19278.329 | | E(HARM)=0.000 E(CDIH)=21.075 E(NCS )=0.000 E(NOE )=67.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=567.853 E(kin)=55.687 temperature=3.119 | | Etotal =560.129 grad(E)=0.578 E(BOND)=85.078 E(ANGL)=52.070 | | E(DIHE)=111.632 E(IMPR)=14.015 E(VDW )=119.960 E(ELEC)=329.926 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=9.111 | | 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 701755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2692.554 E(kin)=8867.722 temperature=496.737 | | Etotal =-11560.276 grad(E)=35.062 E(BOND)=2789.029 E(ANGL)=2370.782 | | E(DIHE)=1882.105 E(IMPR)=200.624 E(VDW )=388.432 E(ELEC)=-19277.340 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=73.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2803.104 E(kin)=8918.671 temperature=499.591 | | Etotal =-11721.775 grad(E)=34.786 E(BOND)=2774.999 E(ANGL)=2346.139 | | E(DIHE)=1861.995 E(IMPR)=192.506 E(VDW )=366.234 E(ELEC)=-19349.958 | | E(HARM)=0.000 E(CDIH)=17.141 E(NCS )=0.000 E(NOE )=69.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.979 E(kin)=56.021 temperature=3.138 | | Etotal =81.677 grad(E)=0.164 E(BOND)=38.520 E(ANGL)=39.626 | | E(DIHE)=15.980 E(IMPR)=7.149 E(VDW )=18.903 E(ELEC)=40.560 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=6.212 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2386.581 E(kin)=8934.191 temperature=500.461 | | Etotal =-11320.772 grad(E)=34.933 E(BOND)=2795.293 E(ANGL)=2416.142 | | E(DIHE)=1910.075 E(IMPR)=198.369 E(VDW )=551.333 E(ELEC)=-19280.717 | | E(HARM)=0.000 E(CDIH)=20.944 E(NCS )=0.000 E(NOE )=67.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=563.730 E(kin)=55.772 temperature=3.124 | | Etotal =555.926 grad(E)=0.570 E(BOND)=84.028 E(ANGL)=53.313 | | E(DIHE)=110.157 E(IMPR)=13.884 E(VDW )=122.899 E(ELEC)=324.720 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=9.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2696.566 E(kin)=8929.115 temperature=500.176 | | Etotal =-11625.680 grad(E)=34.916 E(BOND)=2751.666 E(ANGL)=2396.064 | | E(DIHE)=1882.734 E(IMPR)=206.616 E(VDW )=351.011 E(ELEC)=-19287.831 | | E(HARM)=0.000 E(CDIH)=12.505 E(NCS )=0.000 E(NOE )=61.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2642.639 E(kin)=8928.737 temperature=500.155 | | Etotal =-11571.376 grad(E)=34.886 E(BOND)=2780.840 E(ANGL)=2403.198 | | E(DIHE)=1876.373 E(IMPR)=200.970 E(VDW )=402.449 E(ELEC)=-19318.531 | | E(HARM)=0.000 E(CDIH)=21.423 E(NCS )=0.000 E(NOE )=61.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.326 E(kin)=44.246 temperature=2.478 | | Etotal =54.860 grad(E)=0.190 E(BOND)=50.292 E(ANGL)=29.144 | | E(DIHE)=4.884 E(IMPR)=7.686 E(VDW )=19.282 E(ELEC)=31.448 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=7.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2394.841 E(kin)=8934.016 temperature=500.451 | | Etotal =-11328.856 grad(E)=34.931 E(BOND)=2794.827 E(ANGL)=2415.724 | | E(DIHE)=1908.988 E(IMPR)=198.453 E(VDW )=546.530 E(ELEC)=-19281.937 | | E(HARM)=0.000 E(CDIH)=20.959 E(NCS )=0.000 E(NOE )=67.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=556.437 E(kin)=55.446 temperature=3.106 | | Etotal =548.764 grad(E)=0.561 E(BOND)=83.193 E(ANGL)=52.756 | | E(DIHE)=108.532 E(IMPR)=13.735 E(VDW )=123.777 E(ELEC)=319.559 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=9.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2764.838 E(kin)=8913.867 temperature=499.322 | | Etotal =-11678.705 grad(E)=34.648 E(BOND)=2679.837 E(ANGL)=2425.297 | | E(DIHE)=1829.711 E(IMPR)=229.303 E(VDW )=388.104 E(ELEC)=-19328.169 | | E(HARM)=0.000 E(CDIH)=22.976 E(NCS )=0.000 E(NOE )=74.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2745.242 E(kin)=8933.510 temperature=500.423 | | Etotal =-11678.752 grad(E)=34.778 E(BOND)=2765.678 E(ANGL)=2378.176 | | E(DIHE)=1850.029 E(IMPR)=214.438 E(VDW )=424.194 E(ELEC)=-19392.596 | | E(HARM)=0.000 E(CDIH)=20.149 E(NCS )=0.000 E(NOE )=61.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.804 E(kin)=36.112 temperature=2.023 | | Etotal =40.446 grad(E)=0.140 E(BOND)=38.464 E(ANGL)=40.315 | | E(DIHE)=16.981 E(IMPR)=7.470 E(VDW )=43.578 E(ELEC)=58.018 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2405.791 E(kin)=8934.000 temperature=500.450 | | Etotal =-11339.790 grad(E)=34.926 E(BOND)=2793.916 E(ANGL)=2414.551 | | E(DIHE)=1907.146 E(IMPR)=198.952 E(VDW )=542.707 E(ELEC)=-19285.395 | | E(HARM)=0.000 E(CDIH)=20.934 E(NCS )=0.000 E(NOE )=67.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=551.079 E(kin)=54.945 temperature=3.078 | | Etotal =543.589 grad(E)=0.554 E(BOND)=82.321 E(ANGL)=52.818 | | E(DIHE)=107.357 E(IMPR)=13.865 E(VDW )=123.913 E(ELEC)=315.282 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=9.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2710.947 E(kin)=8879.936 temperature=497.422 | | Etotal =-11590.883 grad(E)=34.777 E(BOND)=2762.424 E(ANGL)=2344.710 | | E(DIHE)=1867.614 E(IMPR)=185.080 E(VDW )=384.568 E(ELEC)=-19217.726 | | E(HARM)=0.000 E(CDIH)=15.167 E(NCS )=0.000 E(NOE )=67.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2712.038 E(kin)=8918.487 temperature=499.581 | | Etotal =-11630.525 grad(E)=34.825 E(BOND)=2773.544 E(ANGL)=2401.758 | | E(DIHE)=1849.017 E(IMPR)=202.651 E(VDW )=359.231 E(ELEC)=-19304.837 | | E(HARM)=0.000 E(CDIH)=19.618 E(NCS )=0.000 E(NOE )=68.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.388 E(kin)=40.889 temperature=2.290 | | Etotal =41.268 grad(E)=0.255 E(BOND)=41.570 E(ANGL)=37.195 | | E(DIHE)=17.222 E(IMPR)=9.922 E(VDW )=48.786 E(ELEC)=60.028 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=6.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2415.071 E(kin)=8933.530 temperature=500.424 | | Etotal =-11348.600 grad(E)=34.923 E(BOND)=2793.299 E(ANGL)=2414.163 | | E(DIHE)=1905.384 E(IMPR)=199.065 E(VDW )=537.147 E(ELEC)=-19285.984 | | E(HARM)=0.000 E(CDIH)=20.894 E(NCS )=0.000 E(NOE )=67.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=545.211 E(kin)=54.637 temperature=3.061 | | Etotal =537.652 grad(E)=0.547 E(BOND)=81.461 E(ANGL)=52.458 | | E(DIHE)=106.228 E(IMPR)=13.777 E(VDW )=126.295 E(ELEC)=310.662 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=8.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2623.986 E(kin)=8997.876 temperature=504.028 | | Etotal =-11621.862 grad(E)=34.720 E(BOND)=2789.877 E(ANGL)=2337.411 | | E(DIHE)=1816.819 E(IMPR)=206.282 E(VDW )=374.060 E(ELEC)=-19236.064 | | E(HARM)=0.000 E(CDIH)=21.150 E(NCS )=0.000 E(NOE )=68.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.928 E(kin)=8917.764 temperature=499.541 | | Etotal =-11551.692 grad(E)=34.892 E(BOND)=2784.413 E(ANGL)=2403.762 | | E(DIHE)=1825.477 E(IMPR)=195.439 E(VDW )=382.842 E(ELEC)=-19229.895 | | E(HARM)=0.000 E(CDIH)=17.967 E(NCS )=0.000 E(NOE )=68.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.045 E(kin)=38.614 temperature=2.163 | | Etotal =34.536 grad(E)=0.217 E(BOND)=40.401 E(ANGL)=42.185 | | E(DIHE)=13.444 E(IMPR)=6.872 E(VDW )=23.819 E(ELEC)=47.586 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=9.493 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2421.508 E(kin)=8933.066 temperature=500.398 | | Etotal =-11354.574 grad(E)=34.922 E(BOND)=2793.037 E(ANGL)=2413.857 | | E(DIHE)=1903.034 E(IMPR)=198.958 E(VDW )=532.609 E(ELEC)=-19284.334 | | E(HARM)=0.000 E(CDIH)=20.808 E(NCS )=0.000 E(NOE )=67.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=538.417 E(kin)=54.299 temperature=3.042 | | Etotal =530.830 grad(E)=0.541 E(BOND)=80.567 E(ANGL)=52.215 | | E(DIHE)=105.547 E(IMPR)=13.638 E(VDW )=127.192 E(ELEC)=306.315 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=8.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2413.815 E(kin)=8968.613 temperature=502.389 | | Etotal =-11382.428 grad(E)=34.966 E(BOND)=2787.727 E(ANGL)=2391.079 | | E(DIHE)=1841.789 E(IMPR)=186.394 E(VDW )=298.418 E(ELEC)=-18969.729 | | E(HARM)=0.000 E(CDIH)=27.900 E(NCS )=0.000 E(NOE )=53.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2511.897 E(kin)=8899.184 temperature=498.500 | | Etotal =-11411.081 grad(E)=35.087 E(BOND)=2795.372 E(ANGL)=2404.785 | | E(DIHE)=1848.967 E(IMPR)=191.587 E(VDW )=293.857 E(ELEC)=-19027.116 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=60.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.901 E(kin)=48.426 temperature=2.713 | | Etotal =112.198 grad(E)=0.229 E(BOND)=44.917 E(ANGL)=41.813 | | E(DIHE)=12.162 E(IMPR)=3.728 E(VDW )=35.811 E(ELEC)=107.747 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=8.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2424.090 E(kin)=8932.098 temperature=500.344 | | Etotal =-11356.188 grad(E)=34.927 E(BOND)=2793.104 E(ANGL)=2413.598 | | E(DIHE)=1901.489 E(IMPR)=198.747 E(VDW )=525.788 E(ELEC)=-19276.985 | | E(HARM)=0.000 E(CDIH)=20.802 E(NCS )=0.000 E(NOE )=67.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=531.196 E(kin)=54.434 temperature=3.049 | | Etotal =523.620 grad(E)=0.535 E(BOND)=79.771 E(ANGL)=51.968 | | E(DIHE)=104.438 E(IMPR)=13.512 E(VDW )=131.660 E(ELEC)=305.476 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=9.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2569.124 E(kin)=8902.572 temperature=498.690 | | Etotal =-11471.697 grad(E)=34.980 E(BOND)=2818.317 E(ANGL)=2370.520 | | E(DIHE)=1849.820 E(IMPR)=200.953 E(VDW )=388.440 E(ELEC)=-19191.919 | | E(HARM)=0.000 E(CDIH)=31.120 E(NCS )=0.000 E(NOE )=61.053 | | 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)=-2496.945 E(kin)=8944.308 temperature=501.028 | | Etotal =-11441.253 grad(E)=35.120 E(BOND)=2798.217 E(ANGL)=2404.535 | | E(DIHE)=1852.303 E(IMPR)=195.029 E(VDW )=309.432 E(ELEC)=-19083.138 | | E(HARM)=0.000 E(CDIH)=17.929 E(NCS )=0.000 E(NOE )=64.439 | | 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)=58.671 E(kin)=46.482 temperature=2.604 | | Etotal =70.740 grad(E)=0.288 E(BOND)=38.732 E(ANGL)=37.342 | | E(DIHE)=9.100 E(IMPR)=3.204 E(VDW )=29.987 E(ELEC)=53.151 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=9.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2426.114 E(kin)=8932.437 temperature=500.363 | | Etotal =-11358.551 grad(E)=34.932 E(BOND)=2793.246 E(ANGL)=2413.346 | | E(DIHE)=1900.123 E(IMPR)=198.644 E(VDW )=519.778 E(ELEC)=-19271.600 | | E(HARM)=0.000 E(CDIH)=20.723 E(NCS )=0.000 E(NOE )=67.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=523.995 E(kin)=54.266 temperature=3.040 | | Etotal =516.620 grad(E)=0.531 E(BOND)=78.924 E(ANGL)=51.640 | | E(DIHE)=103.305 E(IMPR)=13.348 E(VDW )=134.692 E(ELEC)=303.013 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=9.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2482.926 E(kin)=8948.550 temperature=501.265 | | Etotal =-11431.476 grad(E)=35.120 E(BOND)=2779.473 E(ANGL)=2439.656 | | E(DIHE)=1848.112 E(IMPR)=199.820 E(VDW )=207.934 E(ELEC)=-19005.810 | | E(HARM)=0.000 E(CDIH)=27.587 E(NCS )=0.000 E(NOE )=71.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2539.754 E(kin)=8917.057 temperature=499.501 | | Etotal =-11456.811 grad(E)=35.134 E(BOND)=2797.460 E(ANGL)=2407.146 | | E(DIHE)=1853.835 E(IMPR)=197.127 E(VDW )=287.682 E(ELEC)=-19084.498 | | E(HARM)=0.000 E(CDIH)=23.175 E(NCS )=0.000 E(NOE )=61.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.806 E(kin)=39.457 temperature=2.210 | | Etotal =49.514 grad(E)=0.230 E(BOND)=35.984 E(ANGL)=39.613 | | E(DIHE)=6.092 E(IMPR)=2.942 E(VDW )=57.986 E(ELEC)=71.083 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2429.185 E(kin)=8932.021 temperature=500.339 | | Etotal =-11361.207 grad(E)=34.938 E(BOND)=2793.360 E(ANGL)=2413.179 | | E(DIHE)=1898.872 E(IMPR)=198.603 E(VDW )=513.505 E(ELEC)=-19266.544 | | E(HARM)=0.000 E(CDIH)=20.789 E(NCS )=0.000 E(NOE )=67.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=517.214 E(kin)=53.977 temperature=3.024 | | Etotal =509.905 grad(E)=0.526 E(BOND)=78.078 E(ANGL)=51.361 | | E(DIHE)=102.180 E(IMPR)=13.177 E(VDW )=138.416 E(ELEC)=300.654 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=9.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2553.195 E(kin)=8954.568 temperature=501.602 | | Etotal =-11507.763 grad(E)=34.863 E(BOND)=2832.369 E(ANGL)=2365.345 | | E(DIHE)=1850.250 E(IMPR)=196.989 E(VDW )=276.065 E(ELEC)=-19119.512 | | E(HARM)=0.000 E(CDIH)=23.116 E(NCS )=0.000 E(NOE )=67.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2484.159 E(kin)=8934.103 temperature=500.456 | | Etotal =-11418.263 grad(E)=35.160 E(BOND)=2800.634 E(ANGL)=2429.687 | | E(DIHE)=1849.360 E(IMPR)=206.991 E(VDW )=269.484 E(ELEC)=-19067.276 | | E(HARM)=0.000 E(CDIH)=24.316 E(NCS )=0.000 E(NOE )=68.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.415 E(kin)=36.128 temperature=2.024 | | Etotal =51.805 grad(E)=0.201 E(BOND)=41.913 E(ANGL)=29.176 | | E(DIHE)=15.627 E(IMPR)=5.791 E(VDW )=38.971 E(ELEC)=40.374 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=7.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2430.632 E(kin)=8932.076 temperature=500.342 | | Etotal =-11362.708 grad(E)=34.944 E(BOND)=2793.552 E(ANGL)=2413.613 | | E(DIHE)=1897.569 E(IMPR)=198.824 E(VDW )=507.083 E(ELEC)=-19261.300 | | E(HARM)=0.000 E(CDIH)=20.882 E(NCS )=0.000 E(NOE )=67.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=510.463 E(kin)=53.584 temperature=3.002 | | Etotal =503.304 grad(E)=0.521 E(BOND)=77.352 E(ANGL)=50.970 | | E(DIHE)=101.169 E(IMPR)=13.106 E(VDW )=142.199 E(ELEC)=298.453 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=9.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2648.064 E(kin)=8887.805 temperature=497.862 | | Etotal =-11535.869 grad(E)=35.090 E(BOND)=2796.767 E(ANGL)=2360.295 | | E(DIHE)=1841.556 E(IMPR)=185.979 E(VDW )=428.120 E(ELEC)=-19238.381 | | E(HARM)=0.000 E(CDIH)=18.266 E(NCS )=0.000 E(NOE )=71.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.101 E(kin)=8935.619 temperature=500.541 | | Etotal =-11548.720 grad(E)=35.042 E(BOND)=2799.493 E(ANGL)=2375.631 | | E(DIHE)=1837.239 E(IMPR)=185.932 E(VDW )=343.171 E(ELEC)=-19175.727 | | E(HARM)=0.000 E(CDIH)=18.937 E(NCS )=0.000 E(NOE )=66.604 | | 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)=39.544 E(kin)=60.297 temperature=3.378 | | Etotal =64.426 grad(E)=0.226 E(BOND)=49.814 E(ANGL)=34.909 | | E(DIHE)=8.620 E(IMPR)=5.292 E(VDW )=40.433 E(ELEC)=67.879 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=6.192 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2435.311 E(kin)=8932.167 temperature=500.347 | | Etotal =-11367.478 grad(E)=34.946 E(BOND)=2793.704 E(ANGL)=2412.639 | | E(DIHE)=1896.022 E(IMPR)=198.493 E(VDW )=502.880 E(ELEC)=-19259.106 | | E(HARM)=0.000 E(CDIH)=20.832 E(NCS )=0.000 E(NOE )=67.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=504.740 E(kin)=53.770 temperature=3.012 | | Etotal =497.786 grad(E)=0.516 E(BOND)=76.775 E(ANGL)=50.977 | | E(DIHE)=100.328 E(IMPR)=13.123 E(VDW )=142.882 E(ELEC)=295.112 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=8.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2709.610 E(kin)=8983.568 temperature=503.227 | | Etotal =-11693.178 grad(E)=34.897 E(BOND)=2821.900 E(ANGL)=2312.518 | | E(DIHE)=1838.078 E(IMPR)=189.531 E(VDW )=438.198 E(ELEC)=-19386.374 | | E(HARM)=0.000 E(CDIH)=28.396 E(NCS )=0.000 E(NOE )=64.576 | | 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)=-2668.732 E(kin)=8937.123 temperature=500.625 | | Etotal =-11605.855 grad(E)=34.983 E(BOND)=2795.914 E(ANGL)=2361.074 | | E(DIHE)=1835.283 E(IMPR)=184.774 E(VDW )=423.351 E(ELEC)=-19290.053 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=63.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.826 E(kin)=53.232 temperature=2.982 | | Etotal =55.888 grad(E)=0.239 E(BOND)=51.732 E(ANGL)=29.678 | | E(DIHE)=5.673 E(IMPR)=2.973 E(VDW )=41.609 E(ELEC)=45.180 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=8.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2441.146 E(kin)=8932.291 temperature=500.354 | | Etotal =-11373.437 grad(E)=34.947 E(BOND)=2793.759 E(ANGL)=2411.350 | | E(DIHE)=1894.503 E(IMPR)=198.150 E(VDW )=500.892 E(ELEC)=-19259.879 | | E(HARM)=0.000 E(CDIH)=20.820 E(NCS )=0.000 E(NOE )=66.967 | | 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 2000 steps ----------------------- | E(kin)+E(total)=499.735 E(kin)=53.762 temperature=3.012 | | Etotal =493.010 grad(E)=0.511 E(BOND)=76.250 E(ANGL)=51.191 | | E(DIHE)=99.523 E(IMPR)=13.142 E(VDW )=141.783 E(ELEC)=291.528 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=8.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5989 SELRPN: 0 atoms have been selected out of 5989 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.03158 -0.01235 0.04863 ang. mom. [amu A/ps] : 196163.49768 35759.36570 278596.95712 kin. ener. [Kcal/mol] : 1.25781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/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 15077 exclusions, 5050 interactions(1-4) and 10027 GB exclusions NBONDS: found 703182 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)=-1425.500 E(kin)=8952.918 temperature=501.510 | | Etotal =-10378.418 grad(E)=34.462 E(BOND)=2775.038 E(ANGL)=2372.941 | | E(DIHE)=3063.463 E(IMPR)=265.343 E(VDW )=438.198 E(ELEC)=-19386.374 | | E(HARM)=0.000 E(CDIH)=28.396 E(NCS )=0.000 E(NOE )=64.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1425.204 E(kin)=8882.846 temperature=497.585 | | Etotal =-10308.050 grad(E)=35.213 E(BOND)=2913.413 E(ANGL)=2387.554 | | E(DIHE)=2893.991 E(IMPR)=215.585 E(VDW )=225.321 E(ELEC)=-19030.501 | | E(HARM)=0.000 E(CDIH)=22.780 E(NCS )=0.000 E(NOE )=63.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1367.929 E(kin)=8926.301 temperature=500.019 | | Etotal =-10294.230 grad(E)=35.409 E(BOND)=2862.289 E(ANGL)=2440.783 | | E(DIHE)=2930.182 E(IMPR)=233.326 E(VDW )=378.145 E(ELEC)=-19230.202 | | E(HARM)=0.000 E(CDIH)=21.872 E(NCS )=0.000 E(NOE )=69.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.912 E(kin)=62.794 temperature=3.517 | | Etotal =72.346 grad(E)=0.456 E(BOND)=48.899 E(ANGL)=41.991 | | E(DIHE)=52.040 E(IMPR)=12.766 E(VDW )=67.950 E(ELEC)=93.309 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=14.941 | | 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 701860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1435.755 E(kin)=8946.105 temperature=501.128 | | Etotal =-10381.859 grad(E)=35.032 E(BOND)=2879.077 E(ANGL)=2381.478 | | E(DIHE)=2918.064 E(IMPR)=201.693 E(VDW )=272.333 E(ELEC)=-19117.990 | | E(HARM)=0.000 E(CDIH)=23.724 E(NCS )=0.000 E(NOE )=59.762 | | 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)=-1439.421 E(kin)=8928.377 temperature=500.135 | | Etotal =-10367.798 grad(E)=35.310 E(BOND)=2838.108 E(ANGL)=2411.506 | | E(DIHE)=2931.635 E(IMPR)=222.343 E(VDW )=262.053 E(ELEC)=-19125.701 | | E(HARM)=0.000 E(CDIH)=24.874 E(NCS )=0.000 E(NOE )=67.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.696 E(kin)=55.375 temperature=3.102 | | Etotal =61.064 grad(E)=0.398 E(BOND)=45.900 E(ANGL)=38.486 | | E(DIHE)=14.825 E(IMPR)=9.126 E(VDW )=36.760 E(ELEC)=61.088 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=9.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1403.675 E(kin)=8927.339 temperature=500.077 | | Etotal =-10331.014 grad(E)=35.360 E(BOND)=2850.199 E(ANGL)=2426.144 | | E(DIHE)=2930.909 E(IMPR)=227.834 E(VDW )=320.099 E(ELEC)=-19177.951 | | E(HARM)=0.000 E(CDIH)=23.373 E(NCS )=0.000 E(NOE )=68.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=46.363 E(kin)=59.210 temperature=3.317 | | Etotal =76.383 grad(E)=0.431 E(BOND)=48.940 E(ANGL)=42.854 | | E(DIHE)=38.269 E(IMPR)=12.381 E(VDW )=79.709 E(ELEC)=94.600 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=12.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1591.378 E(kin)=8925.874 temperature=499.995 | | Etotal =-10517.253 grad(E)=35.140 E(BOND)=2794.986 E(ANGL)=2461.847 | | E(DIHE)=2917.902 E(IMPR)=219.015 E(VDW )=402.629 E(ELEC)=-19417.868 | | E(HARM)=0.000 E(CDIH)=25.653 E(NCS )=0.000 E(NOE )=78.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1528.565 E(kin)=8945.347 temperature=501.086 | | Etotal =-10473.912 grad(E)=35.265 E(BOND)=2836.587 E(ANGL)=2414.906 | | E(DIHE)=2889.295 E(IMPR)=216.965 E(VDW )=370.410 E(ELEC)=-19298.233 | | E(HARM)=0.000 E(CDIH)=25.228 E(NCS )=0.000 E(NOE )=70.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.432 E(kin)=48.556 temperature=2.720 | | Etotal =67.557 grad(E)=0.323 E(BOND)=40.425 E(ANGL)=41.466 | | E(DIHE)=16.142 E(IMPR)=4.463 E(VDW )=36.934 E(ELEC)=109.671 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=10.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1445.305 E(kin)=8933.342 temperature=500.413 | | Etotal =-10378.647 grad(E)=35.328 E(BOND)=2845.661 E(ANGL)=2422.398 | | E(DIHE)=2917.037 E(IMPR)=224.211 E(VDW )=336.870 E(ELEC)=-19218.045 | | E(HARM)=0.000 E(CDIH)=23.991 E(NCS )=0.000 E(NOE )=69.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=77.205 E(kin)=56.526 temperature=3.166 | | Etotal =99.743 grad(E)=0.400 E(BOND)=46.719 E(ANGL)=42.727 | | E(DIHE)=38.053 E(IMPR)=11.623 E(VDW )=72.477 E(ELEC)=114.849 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=11.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1642.103 E(kin)=8896.631 temperature=498.357 | | Etotal =-10538.734 grad(E)=35.739 E(BOND)=2864.453 E(ANGL)=2438.445 | | E(DIHE)=2901.803 E(IMPR)=215.605 E(VDW )=387.881 E(ELEC)=-19440.783 | | E(HARM)=0.000 E(CDIH)=24.963 E(NCS )=0.000 E(NOE )=68.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1598.203 E(kin)=8934.027 temperature=500.452 | | Etotal =-10532.230 grad(E)=35.260 E(BOND)=2844.072 E(ANGL)=2409.872 | | E(DIHE)=2894.121 E(IMPR)=234.770 E(VDW )=451.041 E(ELEC)=-19461.757 | | E(HARM)=0.000 E(CDIH)=23.028 E(NCS )=0.000 E(NOE )=72.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.308 E(kin)=40.493 temperature=2.268 | | Etotal =49.070 grad(E)=0.253 E(BOND)=37.075 E(ANGL)=35.816 | | E(DIHE)=19.006 E(IMPR)=11.741 E(VDW )=33.460 E(ELEC)=29.033 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=4.330 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1483.529 E(kin)=8933.513 temperature=500.423 | | Etotal =-10417.042 grad(E)=35.311 E(BOND)=2845.264 E(ANGL)=2419.267 | | E(DIHE)=2911.308 E(IMPR)=226.851 E(VDW )=365.413 E(ELEC)=-19278.973 | | E(HARM)=0.000 E(CDIH)=23.750 E(NCS )=0.000 E(NOE )=70.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.814 E(kin)=52.975 temperature=2.967 | | Etotal =111.742 grad(E)=0.370 E(BOND)=44.510 E(ANGL)=41.464 | | E(DIHE)=35.704 E(IMPR)=12.517 E(VDW )=81.631 E(ELEC)=145.740 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=10.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.05664 0.05385 -0.03323 ang. mom. [amu A/ps] : -74739.79196-450259.84888 419347.84600 kin. ener. [Kcal/mol] : 2.58098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1849.319 E(kin)=8591.792 temperature=481.281 | | Etotal =-10441.110 grad(E)=35.272 E(BOND)=2814.553 E(ANGL)=2499.726 | | E(DIHE)=2901.803 E(IMPR)=301.847 E(VDW )=387.881 E(ELEC)=-19440.783 | | E(HARM)=0.000 E(CDIH)=24.963 E(NCS )=0.000 E(NOE )=68.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2239.240 E(kin)=8594.107 temperature=481.411 | | Etotal =-10833.348 grad(E)=34.583 E(BOND)=2704.458 E(ANGL)=2337.930 | | E(DIHE)=2886.039 E(IMPR)=255.769 E(VDW )=399.176 E(ELEC)=-19495.641 | | E(HARM)=0.000 E(CDIH)=15.588 E(NCS )=0.000 E(NOE )=63.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2152.717 E(kin)=8527.453 temperature=477.677 | | Etotal =-10680.169 grad(E)=35.032 E(BOND)=2787.335 E(ANGL)=2344.783 | | E(DIHE)=2875.917 E(IMPR)=274.179 E(VDW )=387.438 E(ELEC)=-19441.359 | | E(HARM)=0.000 E(CDIH)=17.472 E(NCS )=0.000 E(NOE )=74.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.775 E(kin)=60.677 temperature=3.399 | | Etotal =108.858 grad(E)=0.251 E(BOND)=40.022 E(ANGL)=55.538 | | E(DIHE)=12.240 E(IMPR)=14.546 E(VDW )=19.910 E(ELEC)=58.385 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=6.539 | | 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 699399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2447.279 E(kin)=8466.773 temperature=474.278 | | Etotal =-10914.052 grad(E)=34.940 E(BOND)=2781.685 E(ANGL)=2305.849 | | E(DIHE)=2885.911 E(IMPR)=258.428 E(VDW )=465.137 E(ELEC)=-19696.996 | | E(HARM)=0.000 E(CDIH)=19.468 E(NCS )=0.000 E(NOE )=66.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2352.413 E(kin)=8504.115 temperature=476.370 | | Etotal =-10856.528 grad(E)=34.811 E(BOND)=2775.434 E(ANGL)=2312.687 | | E(DIHE)=2875.767 E(IMPR)=258.298 E(VDW )=432.221 E(ELEC)=-19593.978 | | E(HARM)=0.000 E(CDIH)=19.484 E(NCS )=0.000 E(NOE )=63.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.881 E(kin)=40.656 temperature=2.277 | | Etotal =63.676 grad(E)=0.211 E(BOND)=45.303 E(ANGL)=31.634 | | E(DIHE)=12.183 E(IMPR)=8.184 E(VDW )=16.898 E(ELEC)=66.131 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=6.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2252.565 E(kin)=8515.784 temperature=477.023 | | Etotal =-10768.349 grad(E)=34.922 E(BOND)=2781.385 E(ANGL)=2328.735 | | E(DIHE)=2875.842 E(IMPR)=266.239 E(VDW )=409.830 E(ELEC)=-19517.668 | | E(HARM)=0.000 E(CDIH)=18.478 E(NCS )=0.000 E(NOE )=68.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.293 E(kin)=52.948 temperature=2.966 | | Etotal =125.411 grad(E)=0.256 E(BOND)=43.156 E(ANGL)=47.960 | | E(DIHE)=12.212 E(IMPR)=14.225 E(VDW )=29.023 E(ELEC)=98.561 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=8.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2494.364 E(kin)=8535.616 temperature=478.134 | | Etotal =-11029.980 grad(E)=34.389 E(BOND)=2686.545 E(ANGL)=2287.544 | | E(DIHE)=2887.895 E(IMPR)=261.812 E(VDW )=408.034 E(ELEC)=-19640.800 | | E(HARM)=0.000 E(CDIH)=16.197 E(NCS )=0.000 E(NOE )=62.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2503.014 E(kin)=8485.056 temperature=475.302 | | Etotal =-10988.070 grad(E)=34.605 E(BOND)=2749.654 E(ANGL)=2282.807 | | E(DIHE)=2900.601 E(IMPR)=255.786 E(VDW )=416.455 E(ELEC)=-19681.712 | | E(HARM)=0.000 E(CDIH)=20.645 E(NCS )=0.000 E(NOE )=67.694 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.778 E(kin)=39.992 temperature=2.240 | | Etotal =43.762 grad(E)=0.160 E(BOND)=42.219 E(ANGL)=33.145 | | E(DIHE)=7.426 E(IMPR)=9.392 E(VDW )=28.126 E(ELEC)=44.562 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=6.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2336.048 E(kin)=8505.541 temperature=476.449 | | Etotal =-10841.589 grad(E)=34.816 E(BOND)=2770.808 E(ANGL)=2313.426 | | E(DIHE)=2884.095 E(IMPR)=262.754 E(VDW )=412.038 E(ELEC)=-19572.350 | | E(HARM)=0.000 E(CDIH)=19.200 E(NCS )=0.000 E(NOE )=68.439 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.102 E(kin)=51.107 temperature=2.863 | | Etotal =147.824 grad(E)=0.273 E(BOND)=45.382 E(ANGL)=48.666 | | E(DIHE)=15.938 E(IMPR)=13.732 E(VDW )=28.897 E(ELEC)=114.534 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2385.249 E(kin)=8481.652 temperature=475.111 | | Etotal =-10866.901 grad(E)=34.837 E(BOND)=2723.246 E(ANGL)=2354.631 | | E(DIHE)=2925.318 E(IMPR)=274.401 E(VDW )=443.192 E(ELEC)=-19660.446 | | E(HARM)=0.000 E(CDIH)=19.365 E(NCS )=0.000 E(NOE )=53.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.070 E(kin)=8465.925 temperature=474.230 | | Etotal =-10929.995 grad(E)=34.663 E(BOND)=2758.849 E(ANGL)=2292.754 | | E(DIHE)=2886.514 E(IMPR)=267.174 E(VDW )=456.841 E(ELEC)=-19676.656 | | E(HARM)=0.000 E(CDIH)=20.470 E(NCS )=0.000 E(NOE )=64.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.715 E(kin)=40.208 temperature=2.252 | | Etotal =62.047 grad(E)=0.215 E(BOND)=36.099 E(ANGL)=40.091 | | E(DIHE)=20.778 E(IMPR)=9.421 E(VDW )=36.533 E(ELEC)=36.926 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=9.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2368.053 E(kin)=8495.637 temperature=475.895 | | Etotal =-10863.691 grad(E)=34.778 E(BOND)=2767.818 E(ANGL)=2308.258 | | E(DIHE)=2884.700 E(IMPR)=263.859 E(VDW )=423.239 E(ELEC)=-19598.426 | | E(HARM)=0.000 E(CDIH)=19.518 E(NCS )=0.000 E(NOE )=67.344 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.503 E(kin)=51.550 temperature=2.888 | | Etotal =137.175 grad(E)=0.268 E(BOND)=43.557 E(ANGL)=47.521 | | E(DIHE)=17.308 E(IMPR)=12.934 E(VDW )=36.555 E(ELEC)=110.541 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=8.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.04435 0.01433 -0.01568 ang. mom. [amu A/ps] : 68934.10668-250155.40641 351437.97922 kin. ener. [Kcal/mol] : 0.86554 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2640.007 E(kin)=8101.994 temperature=453.844 | | Etotal =-10742.001 grad(E)=34.488 E(BOND)=2676.383 E(ANGL)=2416.633 | | E(DIHE)=2925.318 E(IMPR)=384.162 E(VDW )=443.192 E(ELEC)=-19660.446 | | E(HARM)=0.000 E(CDIH)=19.365 E(NCS )=0.000 E(NOE )=53.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3285.943 E(kin)=8084.759 temperature=452.879 | | Etotal =-11370.701 grad(E)=33.540 E(BOND)=2603.811 E(ANGL)=2156.609 | | E(DIHE)=2901.103 E(IMPR)=302.185 E(VDW )=416.839 E(ELEC)=-19834.059 | | E(HARM)=0.000 E(CDIH)=20.028 E(NCS )=0.000 E(NOE )=62.783 | | 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)=-3039.718 E(kin)=8111.530 temperature=454.378 | | Etotal =-11151.247 grad(E)=34.045 E(BOND)=2647.131 E(ANGL)=2238.189 | | E(DIHE)=2901.725 E(IMPR)=310.003 E(VDW )=455.098 E(ELEC)=-19785.762 | | E(HARM)=0.000 E(CDIH)=21.117 E(NCS )=0.000 E(NOE )=61.252 | | 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)=174.469 E(kin)=65.745 temperature=3.683 | | Etotal =145.856 grad(E)=0.326 E(BOND)=44.893 E(ANGL)=55.312 | | E(DIHE)=16.312 E(IMPR)=19.778 E(VDW )=37.117 E(ELEC)=29.554 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=7.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3261.483 E(kin)=7968.462 temperature=446.364 | | Etotal =-11229.945 grad(E)=33.831 E(BOND)=2662.116 E(ANGL)=2235.972 | | E(DIHE)=2897.057 E(IMPR)=303.332 E(VDW )=453.417 E(ELEC)=-19854.210 | | E(HARM)=0.000 E(CDIH)=20.726 E(NCS )=0.000 E(NOE )=51.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3283.541 E(kin)=8028.016 temperature=449.700 | | Etotal =-11311.557 grad(E)=33.811 E(BOND)=2607.790 E(ANGL)=2186.761 | | E(DIHE)=2908.389 E(IMPR)=297.776 E(VDW )=414.652 E(ELEC)=-19815.367 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=67.906 | | 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)=18.259 E(kin)=42.353 temperature=2.372 | | Etotal =47.281 grad(E)=0.262 E(BOND)=36.135 E(ANGL)=38.050 | | E(DIHE)=6.954 E(IMPR)=9.130 E(VDW )=38.573 E(ELEC)=33.262 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=8.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3161.629 E(kin)=8069.773 temperature=452.039 | | Etotal =-11231.402 grad(E)=33.928 E(BOND)=2627.460 E(ANGL)=2212.475 | | E(DIHE)=2905.057 E(IMPR)=303.889 E(VDW )=434.875 E(ELEC)=-19800.565 | | E(HARM)=0.000 E(CDIH)=20.826 E(NCS )=0.000 E(NOE )=64.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.922 E(kin)=69.294 temperature=3.882 | | Etotal =134.831 grad(E)=0.318 E(BOND)=45.249 E(ANGL)=53.989 | | E(DIHE)=12.974 E(IMPR)=16.572 E(VDW )=42.916 E(ELEC)=34.771 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3409.452 E(kin)=8111.835 temperature=454.395 | | Etotal =-11521.288 grad(E)=33.270 E(BOND)=2546.367 E(ANGL)=2201.293 | | E(DIHE)=2853.858 E(IMPR)=299.505 E(VDW )=490.191 E(ELEC)=-20003.473 | | E(HARM)=0.000 E(CDIH)=18.747 E(NCS )=0.000 E(NOE )=72.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3337.870 E(kin)=8054.032 temperature=451.157 | | Etotal =-11391.902 grad(E)=33.742 E(BOND)=2615.200 E(ANGL)=2202.400 | | E(DIHE)=2878.008 E(IMPR)=299.073 E(VDW )=491.369 E(ELEC)=-19965.356 | | E(HARM)=0.000 E(CDIH)=17.823 E(NCS )=0.000 E(NOE )=69.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.520 E(kin)=39.450 temperature=2.210 | | Etotal =64.071 grad(E)=0.262 E(BOND)=39.662 E(ANGL)=34.939 | | E(DIHE)=11.181 E(IMPR)=8.298 E(VDW )=21.733 E(ELEC)=44.048 | | E(HARM)=0.000 E(CDIH)=3.652 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3220.376 E(kin)=8064.526 temperature=451.745 | | Etotal =-11284.902 grad(E)=33.866 E(BOND)=2623.374 E(ANGL)=2209.117 | | E(DIHE)=2896.041 E(IMPR)=302.284 E(VDW )=453.706 E(ELEC)=-19855.495 | | E(HARM)=0.000 E(CDIH)=19.825 E(NCS )=0.000 E(NOE )=66.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.618 E(kin)=61.441 temperature=3.442 | | Etotal =138.609 grad(E)=0.313 E(BOND)=43.849 E(ANGL)=48.710 | | E(DIHE)=17.790 E(IMPR)=14.533 E(VDW )=45.766 E(ELEC)=86.530 | | E(HARM)=0.000 E(CDIH)=4.755 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 701644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3413.415 E(kin)=8057.938 temperature=451.376 | | Etotal =-11471.353 grad(E)=33.581 E(BOND)=2621.122 E(ANGL)=2175.332 | | E(DIHE)=2866.014 E(IMPR)=289.478 E(VDW )=475.305 E(ELEC)=-19988.703 | | E(HARM)=0.000 E(CDIH)=20.968 E(NCS )=0.000 E(NOE )=69.130 | | 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)=-3406.330 E(kin)=8034.102 temperature=450.041 | | Etotal =-11440.432 grad(E)=33.667 E(BOND)=2602.645 E(ANGL)=2183.543 | | E(DIHE)=2874.676 E(IMPR)=296.115 E(VDW )=466.996 E(ELEC)=-19954.431 | | E(HARM)=0.000 E(CDIH)=21.635 E(NCS )=0.000 E(NOE )=68.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.884 E(kin)=35.102 temperature=1.966 | | Etotal =37.067 grad(E)=0.213 E(BOND)=34.590 E(ANGL)=25.538 | | E(DIHE)=11.996 E(IMPR)=8.652 E(VDW )=9.330 E(ELEC)=25.204 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3266.865 E(kin)=8056.920 temperature=451.319 | | Etotal =-11323.785 grad(E)=33.816 E(BOND)=2618.192 E(ANGL)=2202.723 | | E(DIHE)=2890.700 E(IMPR)=300.742 E(VDW )=457.029 E(ELEC)=-19880.229 | | E(HARM)=0.000 E(CDIH)=20.278 E(NCS )=0.000 E(NOE )=66.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.165 E(kin)=57.557 temperature=3.224 | | Etotal =138.883 grad(E)=0.304 E(BOND)=42.682 E(ANGL)=45.444 | | E(DIHE)=18.945 E(IMPR)=13.574 E(VDW )=40.321 E(ELEC)=87.234 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=8.846 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.02737 0.05335 0.01379 ang. mom. [amu A/ps] :-155724.60595-101775.17070 193011.38660 kin. ener. [Kcal/mol] : 1.35490 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3730.846 E(kin)=7612.274 temperature=426.412 | | Etotal =-11343.121 grad(E)=33.283 E(BOND)=2576.356 E(ANGL)=2232.540 | | E(DIHE)=2866.014 E(IMPR)=405.270 E(VDW )=475.305 E(ELEC)=-19988.703 | | E(HARM)=0.000 E(CDIH)=20.968 E(NCS )=0.000 E(NOE )=69.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4293.043 E(kin)=7662.512 temperature=429.226 | | Etotal =-11955.555 grad(E)=32.503 E(BOND)=2454.284 E(ANGL)=2028.282 | | E(DIHE)=2859.487 E(IMPR)=303.079 E(VDW )=489.975 E(ELEC)=-20192.557 | | E(HARM)=0.000 E(CDIH)=21.649 E(NCS )=0.000 E(NOE )=80.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4034.959 E(kin)=7657.336 temperature=428.936 | | Etotal =-11692.295 grad(E)=32.871 E(BOND)=2523.204 E(ANGL)=2099.854 | | E(DIHE)=2868.860 E(IMPR)=326.402 E(VDW )=503.253 E(ELEC)=-20104.458 | | E(HARM)=0.000 E(CDIH)=21.363 E(NCS )=0.000 E(NOE )=69.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.437 E(kin)=45.162 temperature=2.530 | | Etotal =153.912 grad(E)=0.254 E(BOND)=41.368 E(ANGL)=44.175 | | E(DIHE)=10.580 E(IMPR)=25.528 E(VDW )=25.291 E(ELEC)=71.478 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=6.653 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4339.318 E(kin)=7554.488 temperature=423.175 | | Etotal =-11893.806 grad(E)=32.500 E(BOND)=2509.371 E(ANGL)=2038.459 | | E(DIHE)=2886.251 E(IMPR)=311.234 E(VDW )=554.791 E(ELEC)=-20274.901 | | E(HARM)=0.000 E(CDIH)=14.841 E(NCS )=0.000 E(NOE )=66.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4359.598 E(kin)=7589.429 temperature=425.132 | | Etotal =-11949.027 grad(E)=32.533 E(BOND)=2484.622 E(ANGL)=2039.843 | | E(DIHE)=2874.554 E(IMPR)=298.118 E(VDW )=513.185 E(ELEC)=-20246.585 | | E(HARM)=0.000 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=70.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.336 E(kin)=29.681 temperature=1.663 | | Etotal =29.050 grad(E)=0.116 E(BOND)=25.238 E(ANGL)=22.978 | | E(DIHE)=10.558 E(IMPR)=9.969 E(VDW )=20.079 E(ELEC)=27.821 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=6.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4197.279 E(kin)=7623.382 temperature=427.034 | | Etotal =-11820.661 grad(E)=32.702 E(BOND)=2503.913 E(ANGL)=2069.849 | | E(DIHE)=2871.707 E(IMPR)=312.260 E(VDW )=508.219 E(ELEC)=-20175.522 | | E(HARM)=0.000 E(CDIH)=19.095 E(NCS )=0.000 E(NOE )=69.818 | | 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 100 steps ----------------------- | E(kin)+E(total)=197.653 E(kin)=51.119 temperature=2.864 | | Etotal =169.541 grad(E)=0.260 E(BOND)=39.323 E(ANGL)=46.260 | | E(DIHE)=10.946 E(IMPR)=23.990 E(VDW )=23.368 E(ELEC)=89.396 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4439.288 E(kin)=7623.796 temperature=427.057 | | Etotal =-12063.084 grad(E)=32.396 E(BOND)=2484.339 E(ANGL)=2027.056 | | E(DIHE)=2871.063 E(IMPR)=296.970 E(VDW )=567.217 E(ELEC)=-20388.337 | | E(HARM)=0.000 E(CDIH)=20.218 E(NCS )=0.000 E(NOE )=58.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4370.263 E(kin)=7602.410 temperature=425.859 | | Etotal =-11972.673 grad(E)=32.481 E(BOND)=2488.309 E(ANGL)=2034.894 | | E(DIHE)=2886.425 E(IMPR)=305.897 E(VDW )=560.492 E(ELEC)=-20336.184 | | E(HARM)=0.000 E(CDIH)=15.738 E(NCS )=0.000 E(NOE )=71.756 | | 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)=36.708 E(kin)=33.908 temperature=1.899 | | Etotal =54.074 grad(E)=0.159 E(BOND)=33.605 E(ANGL)=18.363 | | E(DIHE)=11.990 E(IMPR)=9.158 E(VDW )=40.028 E(ELEC)=31.260 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=5.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4254.940 E(kin)=7616.392 temperature=426.642 | | Etotal =-11871.332 grad(E)=32.629 E(BOND)=2498.712 E(ANGL)=2058.197 | | E(DIHE)=2876.613 E(IMPR)=310.139 E(VDW )=525.643 E(ELEC)=-20229.076 | | E(HARM)=0.000 E(CDIH)=17.976 E(NCS )=0.000 E(NOE )=70.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.053 E(kin)=47.150 temperature=2.641 | | Etotal =158.973 grad(E)=0.254 E(BOND)=38.228 E(ANGL)=42.551 | | E(DIHE)=13.264 E(IMPR)=20.509 E(VDW )=38.799 E(ELEC)=106.722 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=6.403 | | 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 704189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4495.138 E(kin)=7504.777 temperature=420.390 | | Etotal =-11999.915 grad(E)=32.402 E(BOND)=2510.426 E(ANGL)=1996.663 | | E(DIHE)=2874.459 E(IMPR)=312.211 E(VDW )=555.172 E(ELEC)=-20337.419 | | E(HARM)=0.000 E(CDIH)=16.108 E(NCS )=0.000 E(NOE )=72.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4479.445 E(kin)=7590.366 temperature=425.185 | | Etotal =-12069.811 grad(E)=32.325 E(BOND)=2473.926 E(ANGL)=2022.997 | | E(DIHE)=2876.580 E(IMPR)=309.868 E(VDW )=618.524 E(ELEC)=-20447.873 | | E(HARM)=0.000 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=60.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.613 E(kin)=50.858 temperature=2.849 | | Etotal =59.510 grad(E)=0.230 E(BOND)=35.557 E(ANGL)=42.382 | | E(DIHE)=10.325 E(IMPR)=5.410 E(VDW )=42.509 E(ELEC)=60.691 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=5.183 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4311.066 E(kin)=7609.885 temperature=426.278 | | Etotal =-11920.951 grad(E)=32.553 E(BOND)=2492.515 E(ANGL)=2049.397 | | E(DIHE)=2876.605 E(IMPR)=310.071 E(VDW )=548.863 E(ELEC)=-20283.775 | | E(HARM)=0.000 E(CDIH)=17.474 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 200 steps ----------------------- | E(kin)+E(total)=186.228 E(kin)=49.406 temperature=2.768 | | Etotal =165.003 grad(E)=0.281 E(BOND)=39.081 E(ANGL)=45.159 | | E(DIHE)=12.594 E(IMPR)=17.967 E(VDW )=56.554 E(ELEC)=135.790 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=7.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.04506 0.01729 -0.04920 ang. mom. [amu A/ps] :-137776.84118-130502.72753 320178.85087 kin. ener. [Kcal/mol] : 1.69957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4576.665 E(kin)=7286.047 temperature=408.138 | | Etotal =-11862.712 grad(E)=32.171 E(BOND)=2469.678 E(ANGL)=2049.730 | | E(DIHE)=2874.459 E(IMPR)=437.095 E(VDW )=555.172 E(ELEC)=-20337.419 | | E(HARM)=0.000 E(CDIH)=16.108 E(NCS )=0.000 E(NOE )=72.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5332.252 E(kin)=7185.317 temperature=402.495 | | Etotal =-12517.569 grad(E)=31.233 E(BOND)=2384.225 E(ANGL)=1878.441 | | E(DIHE)=2906.833 E(IMPR)=321.494 E(VDW )=522.534 E(ELEC)=-20599.559 | | E(HARM)=0.000 E(CDIH)=9.627 E(NCS )=0.000 E(NOE )=58.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5074.331 E(kin)=7231.615 temperature=405.089 | | Etotal =-12305.946 grad(E)=31.669 E(BOND)=2423.427 E(ANGL)=1929.363 | | E(DIHE)=2884.866 E(IMPR)=341.936 E(VDW )=554.608 E(ELEC)=-20519.081 | | E(HARM)=0.000 E(CDIH)=15.522 E(NCS )=0.000 E(NOE )=63.413 | | 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)=226.520 E(kin)=65.125 temperature=3.648 | | Etotal =180.846 grad(E)=0.355 E(BOND)=41.258 E(ANGL)=55.937 | | E(DIHE)=8.820 E(IMPR)=29.071 E(VDW )=21.935 E(ELEC)=90.519 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=5.735 | | 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 706243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5442.286 E(kin)=7201.635 temperature=403.409 | | Etotal =-12643.921 grad(E)=30.608 E(BOND)=2301.918 E(ANGL)=1877.029 | | E(DIHE)=2885.944 E(IMPR)=295.566 E(VDW )=641.781 E(ELEC)=-20747.378 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=87.416 | | 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)=-5420.625 E(kin)=7153.545 temperature=400.716 | | Etotal =-12574.171 grad(E)=31.260 E(BOND)=2385.060 E(ANGL)=1885.239 | | E(DIHE)=2895.923 E(IMPR)=307.801 E(VDW )=552.617 E(ELEC)=-20684.524 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=68.286 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.670 E(kin)=39.907 temperature=2.235 | | Etotal =49.903 grad(E)=0.249 E(BOND)=39.148 E(ANGL)=20.597 | | E(DIHE)=11.069 E(IMPR)=12.025 E(VDW )=49.532 E(ELEC)=61.684 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=10.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5247.478 E(kin)=7192.580 temperature=402.902 | | Etotal =-12440.058 grad(E)=31.464 E(BOND)=2404.243 E(ANGL)=1907.301 | | E(DIHE)=2890.395 E(IMPR)=324.869 E(VDW )=553.613 E(ELEC)=-20601.803 | | E(HARM)=0.000 E(CDIH)=15.475 E(NCS )=0.000 E(NOE )=65.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=237.794 E(kin)=66.638 temperature=3.733 | | Etotal =188.637 grad(E)=0.369 E(BOND)=44.558 E(ANGL)=47.575 | | E(DIHE)=11.433 E(IMPR)=28.039 E(VDW )=38.318 E(ELEC)=113.323 | | E(HARM)=0.000 E(CDIH)=3.483 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 | ------------------------------------------------------------------------------- NBONDS: found 708114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5543.666 E(kin)=7188.933 temperature=402.698 | | Etotal =-12732.599 grad(E)=30.810 E(BOND)=2334.277 E(ANGL)=1808.277 | | E(DIHE)=2878.720 E(IMPR)=312.290 E(VDW )=595.180 E(ELEC)=-20733.745 | | E(HARM)=0.000 E(CDIH)=15.596 E(NCS )=0.000 E(NOE )=56.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5480.050 E(kin)=7154.098 temperature=400.746 | | Etotal =-12634.148 grad(E)=31.260 E(BOND)=2373.936 E(ANGL)=1879.366 | | E(DIHE)=2873.789 E(IMPR)=312.542 E(VDW )=614.453 E(ELEC)=-20766.938 | | E(HARM)=0.000 E(CDIH)=17.011 E(NCS )=0.000 E(NOE )=61.693 | | 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)=41.931 E(kin)=41.253 temperature=2.311 | | Etotal =61.038 grad(E)=0.269 E(BOND)=33.281 E(ANGL)=38.284 | | E(DIHE)=6.774 E(IMPR)=9.104 E(VDW )=24.265 E(ELEC)=26.336 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=7.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5325.002 E(kin)=7179.753 temperature=402.184 | | Etotal =-12504.755 grad(E)=31.396 E(BOND)=2394.141 E(ANGL)=1897.989 | | E(DIHE)=2884.859 E(IMPR)=320.760 E(VDW )=573.893 E(ELEC)=-20656.848 | | E(HARM)=0.000 E(CDIH)=15.987 E(NCS )=0.000 E(NOE )=64.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.284 E(kin)=62.103 temperature=3.479 | | Etotal =182.581 grad(E)=0.352 E(BOND)=43.554 E(ANGL)=46.592 | | E(DIHE)=12.795 E(IMPR)=24.197 E(VDW )=44.695 E(ELEC)=121.871 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=8.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5642.985 E(kin)=7136.272 temperature=399.748 | | Etotal =-12779.258 grad(E)=30.678 E(BOND)=2347.449 E(ANGL)=1809.195 | | E(DIHE)=2882.149 E(IMPR)=321.548 E(VDW )=686.306 E(ELEC)=-20906.199 | | E(HARM)=0.000 E(CDIH)=12.208 E(NCS )=0.000 E(NOE )=68.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5560.973 E(kin)=7151.483 temperature=400.600 | | Etotal =-12712.457 grad(E)=31.158 E(BOND)=2367.681 E(ANGL)=1876.091 | | E(DIHE)=2871.254 E(IMPR)=322.113 E(VDW )=601.608 E(ELEC)=-20832.378 | | E(HARM)=0.000 E(CDIH)=16.914 E(NCS )=0.000 E(NOE )=64.260 | | 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)=37.113 E(kin)=46.132 temperature=2.584 | | Etotal =63.694 grad(E)=0.341 E(BOND)=29.752 E(ANGL)=47.865 | | E(DIHE)=7.156 E(IMPR)=6.903 E(VDW )=25.882 E(ELEC)=76.031 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5383.995 E(kin)=7172.686 temperature=401.788 | | Etotal =-12556.680 grad(E)=31.337 E(BOND)=2387.526 E(ANGL)=1892.515 | | E(DIHE)=2881.458 E(IMPR)=321.098 E(VDW )=580.822 E(ELEC)=-20700.730 | | E(HARM)=0.000 E(CDIH)=16.219 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 200 steps ----------------------- | E(kin)+E(total)=220.255 E(kin)=59.787 temperature=3.349 | | Etotal =184.675 grad(E)=0.364 E(BOND)=42.134 E(ANGL)=47.863 | | E(DIHE)=13.050 E(IMPR)=21.246 E(VDW )=42.541 E(ELEC)=135.505 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=7.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.01291 -0.00131 -0.00143 ang. mom. [amu A/ps] : 28855.13386 84884.46991 250799.74657 kin. ener. [Kcal/mol] : 0.06096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5885.890 E(kin)=6752.826 temperature=378.269 | | Etotal =-12638.716 grad(E)=30.530 E(BOND)=2307.746 E(ANGL)=1860.821 | | E(DIHE)=2882.149 E(IMPR)=450.167 E(VDW )=686.306 E(ELEC)=-20906.199 | | E(HARM)=0.000 E(CDIH)=12.208 E(NCS )=0.000 E(NOE )=68.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6441.119 E(kin)=6769.050 temperature=379.177 | | Etotal =-13210.168 grad(E)=29.797 E(BOND)=2249.879 E(ANGL)=1727.671 | | E(DIHE)=2875.180 E(IMPR)=321.414 E(VDW )=523.556 E(ELEC)=-20981.213 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=60.831 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6222.829 E(kin)=6763.422 temperature=378.862 | | Etotal =-12986.251 grad(E)=30.353 E(BOND)=2292.651 E(ANGL)=1787.746 | | E(DIHE)=2873.804 E(IMPR)=353.177 E(VDW )=603.516 E(ELEC)=-20980.592 | | E(HARM)=0.000 E(CDIH)=16.849 E(NCS )=0.000 E(NOE )=66.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.618 E(kin)=54.157 temperature=3.034 | | Etotal =151.645 grad(E)=0.358 E(BOND)=54.547 E(ANGL)=44.189 | | E(DIHE)=6.372 E(IMPR)=30.113 E(VDW )=56.675 E(ELEC)=28.799 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=5.134 | | 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 713071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6516.543 E(kin)=6640.532 temperature=371.978 | | Etotal =-13157.075 grad(E)=30.214 E(BOND)=2320.601 E(ANGL)=1750.809 | | E(DIHE)=2891.713 E(IMPR)=305.272 E(VDW )=621.944 E(ELEC)=-21133.908 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=69.965 | | 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)=-6472.189 E(kin)=6701.149 temperature=375.374 | | Etotal =-13173.338 grad(E)=30.090 E(BOND)=2279.913 E(ANGL)=1758.294 | | E(DIHE)=2865.658 E(IMPR)=327.251 E(VDW )=597.023 E(ELEC)=-21082.881 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=65.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.229 E(kin)=39.405 temperature=2.207 | | Etotal =46.299 grad(E)=0.274 E(BOND)=34.786 E(ANGL)=32.236 | | E(DIHE)=9.382 E(IMPR)=11.585 E(VDW )=22.853 E(ELEC)=36.644 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=9.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6347.509 E(kin)=6732.285 temperature=377.118 | | Etotal =-13079.794 grad(E)=30.222 E(BOND)=2286.282 E(ANGL)=1773.020 | | E(DIHE)=2869.731 E(IMPR)=340.214 E(VDW )=600.270 E(ELEC)=-21031.737 | | E(HARM)=0.000 E(CDIH)=16.592 E(NCS )=0.000 E(NOE )=65.835 | | 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 100 steps ----------------------- | E(kin)+E(total)=173.782 E(kin)=56.678 temperature=3.175 | | Etotal =146.014 grad(E)=0.345 E(BOND)=46.187 E(ANGL)=41.385 | | E(DIHE)=8.995 E(IMPR)=26.240 E(VDW )=43.333 E(ELEC)=60.843 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=7.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6489.194 E(kin)=6692.473 temperature=374.888 | | Etotal =-13181.667 grad(E)=30.361 E(BOND)=2298.105 E(ANGL)=1719.195 | | E(DIHE)=2887.514 E(IMPR)=315.072 E(VDW )=594.116 E(ELEC)=-21072.857 | | E(HARM)=0.000 E(CDIH)=15.808 E(NCS )=0.000 E(NOE )=61.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6518.139 E(kin)=6693.468 temperature=374.944 | | Etotal =-13211.607 grad(E)=30.023 E(BOND)=2278.258 E(ANGL)=1736.942 | | E(DIHE)=2896.871 E(IMPR)=318.209 E(VDW )=632.993 E(ELEC)=-21149.740 | | E(HARM)=0.000 E(CDIH)=14.756 E(NCS )=0.000 E(NOE )=60.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.362 E(kin)=37.708 temperature=2.112 | | Etotal =41.222 grad(E)=0.264 E(BOND)=48.044 E(ANGL)=35.246 | | E(DIHE)=10.207 E(IMPR)=8.123 E(VDW )=28.397 E(ELEC)=58.699 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=5.385 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6404.386 E(kin)=6719.346 temperature=376.393 | | Etotal =-13123.732 grad(E)=30.156 E(BOND)=2283.607 E(ANGL)=1760.994 | | E(DIHE)=2878.778 E(IMPR)=332.879 E(VDW )=611.178 E(ELEC)=-21071.071 | | E(HARM)=0.000 E(CDIH)=15.980 E(NCS )=0.000 E(NOE )=63.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.413 E(kin)=54.317 temperature=3.043 | | Etotal =136.532 grad(E)=0.334 E(BOND)=46.967 E(ANGL)=42.955 | | E(DIHE)=15.886 E(IMPR)=24.262 E(VDW )=41.935 E(ELEC)=81.920 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=7.354 | | 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 716938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6612.316 E(kin)=6686.756 temperature=374.568 | | Etotal =-13299.072 grad(E)=29.841 E(BOND)=2292.004 E(ANGL)=1793.368 | | E(DIHE)=2864.896 E(IMPR)=313.998 E(VDW )=614.401 E(ELEC)=-21254.777 | | E(HARM)=0.000 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=65.234 | | 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)=-6555.402 E(kin)=6708.107 temperature=375.764 | | Etotal =-13263.509 grad(E)=29.985 E(BOND)=2274.445 E(ANGL)=1741.665 | | E(DIHE)=2859.097 E(IMPR)=315.126 E(VDW )=592.424 E(ELEC)=-21129.914 | | E(HARM)=0.000 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=67.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.037 E(kin)=33.222 temperature=1.861 | | Etotal =54.973 grad(E)=0.229 E(BOND)=33.672 E(ANGL)=28.179 | | E(DIHE)=7.815 E(IMPR)=13.241 E(VDW )=14.552 E(ELEC)=46.697 | | E(HARM)=0.000 E(CDIH)=4.409 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 200 steps ----------------------------- | E(kin)+E(total)=-6442.140 E(kin)=6716.537 temperature=376.236 | | Etotal =-13158.676 grad(E)=30.113 E(BOND)=2281.317 E(ANGL)=1756.162 | | E(DIHE)=2873.858 E(IMPR)=328.441 E(VDW )=606.489 E(ELEC)=-21085.782 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=64.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.587 E(kin)=50.124 temperature=2.808 | | Etotal =135.645 grad(E)=0.319 E(BOND)=44.200 E(ANGL)=40.650 | | E(DIHE)=16.648 E(IMPR)=23.332 E(VDW )=37.918 E(ELEC)=78.914 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=7.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.00203 0.05746 0.04325 ang. mom. [amu A/ps] : 144609.97068-293033.78121 -93259.91732 kin. ener. [Kcal/mol] : 1.85208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6965.887 E(kin)=6192.942 temperature=346.906 | | Etotal =-13158.829 grad(E)=29.774 E(BOND)=2256.599 E(ANGL)=1843.418 | | E(DIHE)=2864.896 E(IMPR)=439.597 E(VDW )=614.401 E(ELEC)=-21254.777 | | E(HARM)=0.000 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=65.234 | | 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 719133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7381.199 E(kin)=6233.589 temperature=349.183 | | Etotal =-13614.788 grad(E)=29.192 E(BOND)=2210.833 E(ANGL)=1628.896 | | E(DIHE)=2895.885 E(IMPR)=303.352 E(VDW )=693.700 E(ELEC)=-21425.742 | | E(HARM)=0.000 E(CDIH)=18.732 E(NCS )=0.000 E(NOE )=59.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7224.937 E(kin)=6299.580 temperature=352.879 | | Etotal =-13524.517 grad(E)=29.056 E(BOND)=2163.700 E(ANGL)=1687.932 | | E(DIHE)=2875.516 E(IMPR)=344.633 E(VDW )=623.185 E(ELEC)=-21303.574 | | E(HARM)=0.000 E(CDIH)=15.558 E(NCS )=0.000 E(NOE )=68.533 | | 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)=126.078 E(kin)=43.991 temperature=2.464 | | Etotal =106.439 grad(E)=0.196 E(BOND)=39.204 E(ANGL)=42.601 | | E(DIHE)=12.522 E(IMPR)=23.338 E(VDW )=42.658 E(ELEC)=83.444 | | E(HARM)=0.000 E(CDIH)=4.633 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 720012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7453.029 E(kin)=6238.728 temperature=349.471 | | Etotal =-13691.757 grad(E)=29.027 E(BOND)=2206.050 E(ANGL)=1653.815 | | E(DIHE)=2886.858 E(IMPR)=298.104 E(VDW )=829.054 E(ELEC)=-21637.527 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=60.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7441.132 E(kin)=6256.713 temperature=350.478 | | Etotal =-13697.846 grad(E)=28.838 E(BOND)=2148.211 E(ANGL)=1647.681 | | E(DIHE)=2884.816 E(IMPR)=301.246 E(VDW )=745.502 E(ELEC)=-21499.758 | | E(HARM)=0.000 E(CDIH)=15.886 E(NCS )=0.000 E(NOE )=58.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.015 E(kin)=35.674 temperature=1.998 | | Etotal =45.765 grad(E)=0.200 E(BOND)=42.776 E(ANGL)=30.778 | | E(DIHE)=9.684 E(IMPR)=12.715 E(VDW )=60.026 E(ELEC)=73.163 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=2.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7333.035 E(kin)=6278.147 temperature=351.679 | | Etotal =-13611.181 grad(E)=28.947 E(BOND)=2155.955 E(ANGL)=1667.807 | | E(DIHE)=2880.166 E(IMPR)=322.939 E(VDW )=684.344 E(ELEC)=-21401.666 | | E(HARM)=0.000 E(CDIH)=15.722 E(NCS )=0.000 E(NOE )=63.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.541 E(kin)=45.424 temperature=2.544 | | Etotal =119.259 grad(E)=0.226 E(BOND)=41.754 E(ANGL)=42.263 | | E(DIHE)=12.121 E(IMPR)=28.701 E(VDW )=80.323 E(ELEC)=125.618 | | E(HARM)=0.000 E(CDIH)=4.119 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 721174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7566.981 E(kin)=6260.144 temperature=350.670 | | Etotal =-13827.125 grad(E)=28.703 E(BOND)=2125.864 E(ANGL)=1661.359 | | E(DIHE)=2854.583 E(IMPR)=321.671 E(VDW )=731.550 E(ELEC)=-21606.892 | | E(HARM)=0.000 E(CDIH)=13.069 E(NCS )=0.000 E(NOE )=71.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7509.663 E(kin)=6262.983 temperature=350.829 | | Etotal =-13772.646 grad(E)=28.783 E(BOND)=2141.655 E(ANGL)=1644.412 | | E(DIHE)=2860.923 E(IMPR)=312.487 E(VDW )=777.133 E(ELEC)=-21589.691 | | E(HARM)=0.000 E(CDIH)=15.023 E(NCS )=0.000 E(NOE )=65.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.457 E(kin)=40.271 temperature=2.256 | | Etotal =45.018 grad(E)=0.168 E(BOND)=40.045 E(ANGL)=16.493 | | E(DIHE)=8.266 E(IMPR)=12.634 E(VDW )=21.272 E(ELEC)=23.866 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=7.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7391.911 E(kin)=6273.092 temperature=351.396 | | Etotal =-13665.003 grad(E)=28.892 E(BOND)=2151.188 E(ANGL)=1660.008 | | E(DIHE)=2873.752 E(IMPR)=319.455 E(VDW )=715.273 E(ELEC)=-21464.341 | | E(HARM)=0.000 E(CDIH)=15.489 E(NCS )=0.000 E(NOE )=64.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.854 E(kin)=44.354 temperature=2.485 | | Etotal =126.296 grad(E)=0.222 E(BOND)=41.740 E(ANGL)=37.457 | | E(DIHE)=14.248 E(IMPR)=25.033 E(VDW )=79.783 E(ELEC)=136.257 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=6.654 | | 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 724787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7644.655 E(kin)=6242.367 temperature=349.675 | | Etotal =-13887.022 grad(E)=28.784 E(BOND)=2133.273 E(ANGL)=1621.519 | | E(DIHE)=2865.438 E(IMPR)=308.207 E(VDW )=717.568 E(ELEC)=-21607.392 | | E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=63.827 | | 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)=-7574.193 E(kin)=6257.501 temperature=350.522 | | Etotal =-13831.694 grad(E)=28.690 E(BOND)=2132.423 E(ANGL)=1646.489 | | E(DIHE)=2866.147 E(IMPR)=305.187 E(VDW )=717.247 E(ELEC)=-21580.009 | | E(HARM)=0.000 E(CDIH)=15.893 E(NCS )=0.000 E(NOE )=64.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.268 E(kin)=46.121 temperature=2.584 | | Etotal =56.994 grad(E)=0.151 E(BOND)=41.359 E(ANGL)=21.922 | | E(DIHE)=8.699 E(IMPR)=12.292 E(VDW )=19.705 E(ELEC)=41.408 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=6.823 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7437.481 E(kin)=6269.195 temperature=351.177 | | Etotal =-13706.676 grad(E)=28.842 E(BOND)=2146.497 E(ANGL)=1656.628 | | E(DIHE)=2871.851 E(IMPR)=315.888 E(VDW )=715.767 E(ELEC)=-21493.258 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=64.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.255 E(kin)=45.308 temperature=2.538 | | Etotal =134.108 grad(E)=0.225 E(BOND)=42.430 E(ANGL)=34.738 | | E(DIHE)=13.491 E(IMPR)=23.365 E(VDW )=69.798 E(ELEC)=129.853 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=6.705 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.01225 -0.00282 0.01385 ang. mom. [amu A/ps] :-124678.23269-120074.61832 65937.66349 kin. ener. [Kcal/mol] : 0.12523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7987.890 E(kin)=5767.004 temperature=323.047 | | Etotal =-13754.893 grad(E)=28.803 E(BOND)=2098.833 E(ANGL)=1664.805 | | E(DIHE)=2865.438 E(IMPR)=431.490 E(VDW )=717.568 E(ELEC)=-21607.392 | | E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=63.827 | | 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 728418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8531.747 E(kin)=5827.661 temperature=326.444 | | Etotal =-14359.408 grad(E)=27.900 E(BOND)=2051.275 E(ANGL)=1547.270 | | E(DIHE)=2860.822 E(IMPR)=312.858 E(VDW )=784.035 E(ELEC)=-21993.369 | | E(HARM)=0.000 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=68.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8281.714 E(kin)=5869.448 temperature=328.785 | | Etotal =-14151.162 grad(E)=28.320 E(BOND)=2075.087 E(ANGL)=1566.497 | | E(DIHE)=2852.203 E(IMPR)=327.260 E(VDW )=720.400 E(ELEC)=-21772.017 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=66.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.324 E(kin)=46.550 temperature=2.608 | | Etotal =174.065 grad(E)=0.291 E(BOND)=47.155 E(ANGL)=32.733 | | E(DIHE)=10.164 E(IMPR)=20.062 E(VDW )=51.498 E(ELEC)=151.540 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=7.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8681.263 E(kin)=5757.328 temperature=322.505 | | Etotal =-14438.591 grad(E)=27.687 E(BOND)=2087.899 E(ANGL)=1467.915 | | E(DIHE)=2851.117 E(IMPR)=311.326 E(VDW )=885.539 E(ELEC)=-22128.055 | | E(HARM)=0.000 E(CDIH)=16.029 E(NCS )=0.000 E(NOE )=69.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8634.591 E(kin)=5818.527 temperature=325.933 | | Etotal =-14453.118 grad(E)=27.886 E(BOND)=2037.214 E(ANGL)=1513.897 | | E(DIHE)=2864.932 E(IMPR)=299.737 E(VDW )=848.593 E(ELEC)=-22098.573 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=67.269 | | 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)=40.585 E(kin)=39.812 temperature=2.230 | | Etotal =43.140 grad(E)=0.210 E(BOND)=39.058 E(ANGL)=24.620 | | E(DIHE)=6.991 E(IMPR)=8.810 E(VDW )=41.282 E(ELEC)=54.908 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=3.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8458.153 E(kin)=5843.988 temperature=327.359 | | Etotal =-14302.140 grad(E)=28.103 E(BOND)=2056.150 E(ANGL)=1540.197 | | E(DIHE)=2858.568 E(IMPR)=313.499 E(VDW )=784.497 E(ELEC)=-21935.295 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=66.712 | | 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 100 steps ----------------------- | E(kin)+E(total)=219.985 E(kin)=50.242 temperature=2.814 | | Etotal =197.166 grad(E)=0.334 E(BOND)=47.256 E(ANGL)=39.121 | | E(DIHE)=10.798 E(IMPR)=20.723 E(VDW )=79.288 E(ELEC)=199.121 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=5.724 | | 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 732298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8805.357 E(kin)=5826.587 temperature=326.384 | | Etotal =-14631.944 grad(E)=27.281 E(BOND)=2066.721 E(ANGL)=1493.287 | | E(DIHE)=2873.524 E(IMPR)=295.723 E(VDW )=901.354 E(ELEC)=-22342.712 | | E(HARM)=0.000 E(CDIH)=18.026 E(NCS )=0.000 E(NOE )=62.134 | | 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)=-8714.764 E(kin)=5817.661 temperature=325.884 | | Etotal =-14532.425 grad(E)=27.796 E(BOND)=2033.797 E(ANGL)=1522.257 | | E(DIHE)=2858.016 E(IMPR)=310.344 E(VDW )=896.484 E(ELEC)=-22233.523 | | E(HARM)=0.000 E(CDIH)=16.536 E(NCS )=0.000 E(NOE )=63.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.097 E(kin)=46.387 temperature=2.598 | | Etotal =78.529 grad(E)=0.282 E(BOND)=41.532 E(ANGL)=22.325 | | E(DIHE)=7.043 E(IMPR)=11.231 E(VDW )=20.590 E(ELEC)=60.445 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=7.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8543.690 E(kin)=5835.212 temperature=326.867 | | Etotal =-14378.902 grad(E)=28.001 E(BOND)=2048.699 E(ANGL)=1534.217 | | E(DIHE)=2858.384 E(IMPR)=312.447 E(VDW )=821.826 E(ELEC)=-22034.704 | | E(HARM)=0.000 E(CDIH)=14.534 E(NCS )=0.000 E(NOE )=65.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.408 E(kin)=50.538 temperature=2.831 | | Etotal =199.390 grad(E)=0.349 E(BOND)=46.635 E(ANGL)=35.468 | | E(DIHE)=9.713 E(IMPR)=18.181 E(VDW )=84.376 E(ELEC)=217.750 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=6.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8766.719 E(kin)=5793.852 temperature=324.550 | | Etotal =-14560.571 grad(E)=27.545 E(BOND)=2104.993 E(ANGL)=1537.149 | | E(DIHE)=2876.058 E(IMPR)=313.047 E(VDW )=903.075 E(ELEC)=-22362.862 | | E(HARM)=0.000 E(CDIH)=10.781 E(NCS )=0.000 E(NOE )=57.188 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8814.751 E(kin)=5796.836 temperature=324.718 | | Etotal =-14611.587 grad(E)=27.660 E(BOND)=2021.161 E(ANGL)=1532.696 | | E(DIHE)=2864.870 E(IMPR)=309.321 E(VDW )=884.646 E(ELEC)=-22303.142 | | E(HARM)=0.000 E(CDIH)=12.785 E(NCS )=0.000 E(NOE )=66.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.252 E(kin)=37.495 temperature=2.100 | | Etotal =48.057 grad(E)=0.348 E(BOND)=39.562 E(ANGL)=31.315 | | E(DIHE)=7.853 E(IMPR)=11.214 E(VDW )=16.811 E(ELEC)=40.763 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=7.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8611.455 E(kin)=5825.618 temperature=326.330 | | Etotal =-14437.073 grad(E)=27.916 E(BOND)=2041.815 E(ANGL)=1533.837 | | E(DIHE)=2860.006 E(IMPR)=311.666 E(VDW )=837.531 E(ELEC)=-22101.814 | | E(HARM)=0.000 E(CDIH)=14.097 E(NCS )=0.000 E(NOE )=65.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.594 E(kin)=50.430 temperature=2.825 | | Etotal =201.362 grad(E)=0.379 E(BOND)=46.525 E(ANGL)=34.483 | | E(DIHE)=9.698 E(IMPR)=16.768 E(VDW )=78.422 E(ELEC)=222.459 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=6.681 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.01525 -0.02993 0.00919 ang. mom. [amu A/ps] : 71610.45080 69654.01137 181894.56655 kin. ener. [Kcal/mol] : 0.43403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9070.337 E(kin)=5353.696 temperature=299.895 | | Etotal =-14424.033 grad(E)=27.689 E(BOND)=2074.228 E(ANGL)=1582.166 | | E(DIHE)=2876.058 E(IMPR)=435.333 E(VDW )=903.075 E(ELEC)=-22362.862 | | E(HARM)=0.000 E(CDIH)=10.781 E(NCS )=0.000 E(NOE )=57.188 | | 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 736956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9636.555 E(kin)=5418.241 temperature=303.510 | | Etotal =-15054.796 grad(E)=26.475 E(BOND)=1903.882 E(ANGL)=1453.669 | | E(DIHE)=2860.859 E(IMPR)=306.052 E(VDW )=936.321 E(ELEC)=-22604.459 | | E(HARM)=0.000 E(CDIH)=11.805 E(NCS )=0.000 E(NOE )=77.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9424.001 E(kin)=5426.139 temperature=303.953 | | Etotal =-14850.140 grad(E)=26.922 E(BOND)=1938.887 E(ANGL)=1473.122 | | E(DIHE)=2871.751 E(IMPR)=321.547 E(VDW )=871.264 E(ELEC)=-22407.606 | | E(HARM)=0.000 E(CDIH)=14.611 E(NCS )=0.000 E(NOE )=66.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.676 E(kin)=51.238 temperature=2.870 | | Etotal =159.244 grad(E)=0.286 E(BOND)=42.182 E(ANGL)=41.994 | | E(DIHE)=8.066 E(IMPR)=23.394 E(VDW )=62.905 E(ELEC)=137.457 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=8.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9807.216 E(kin)=5391.979 temperature=302.039 | | Etotal =-15199.195 grad(E)=26.297 E(BOND)=1892.575 E(ANGL)=1400.738 | | E(DIHE)=2862.110 E(IMPR)=279.252 E(VDW )=997.724 E(ELEC)=-22719.428 | | E(HARM)=0.000 E(CDIH)=16.379 E(NCS )=0.000 E(NOE )=71.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9730.201 E(kin)=5375.531 temperature=301.118 | | Etotal =-15105.732 grad(E)=26.576 E(BOND)=1910.014 E(ANGL)=1430.809 | | E(DIHE)=2862.335 E(IMPR)=299.236 E(VDW )=962.995 E(ELEC)=-22652.586 | | E(HARM)=0.000 E(CDIH)=17.701 E(NCS )=0.000 E(NOE )=63.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.680 E(kin)=38.868 temperature=2.177 | | Etotal =55.452 grad(E)=0.197 E(BOND)=36.601 E(ANGL)=20.626 | | E(DIHE)=6.894 E(IMPR)=16.514 E(VDW )=33.068 E(ELEC)=62.664 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=7.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9577.101 E(kin)=5400.835 temperature=302.535 | | Etotal =-14977.936 grad(E)=26.749 E(BOND)=1924.450 E(ANGL)=1451.965 | | E(DIHE)=2867.043 E(IMPR)=310.392 E(VDW )=917.130 E(ELEC)=-22530.096 | | E(HARM)=0.000 E(CDIH)=16.156 E(NCS )=0.000 E(NOE )=65.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.679 E(kin)=52.041 temperature=2.915 | | Etotal =174.781 grad(E)=0.300 E(BOND)=42.046 E(ANGL)=39.269 | | E(DIHE)=8.858 E(IMPR)=23.118 E(VDW )=68.036 E(ELEC)=162.525 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=7.944 | | 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 736311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9770.736 E(kin)=5390.683 temperature=301.966 | | Etotal =-15161.420 grad(E)=26.164 E(BOND)=1864.981 E(ANGL)=1424.260 | | E(DIHE)=2858.576 E(IMPR)=314.878 E(VDW )=918.902 E(ELEC)=-22620.686 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=64.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9793.946 E(kin)=5350.731 temperature=299.728 | | Etotal =-15144.677 grad(E)=26.456 E(BOND)=1898.252 E(ANGL)=1434.450 | | E(DIHE)=2863.748 E(IMPR)=296.912 E(VDW )=961.464 E(ELEC)=-22677.175 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=62.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.746 E(kin)=28.499 temperature=1.596 | | Etotal =29.700 grad(E)=0.205 E(BOND)=26.003 E(ANGL)=24.062 | | E(DIHE)=6.202 E(IMPR)=11.755 E(VDW )=17.609 E(ELEC)=23.135 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=3.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9649.383 E(kin)=5384.134 temperature=301.600 | | Etotal =-15033.517 grad(E)=26.651 E(BOND)=1915.717 E(ANGL)=1446.127 | | E(DIHE)=2865.945 E(IMPR)=305.898 E(VDW )=931.908 E(ELEC)=-22579.122 | | E(HARM)=0.000 E(CDIH)=15.698 E(NCS )=0.000 E(NOE )=64.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.594 E(kin)=51.324 temperature=2.875 | | Etotal =163.823 grad(E)=0.305 E(BOND)=39.453 E(ANGL)=35.906 | | E(DIHE)=8.219 E(IMPR)=21.041 E(VDW )=60.217 E(ELEC)=150.317 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9912.980 E(kin)=5377.918 temperature=301.251 | | Etotal =-15290.897 grad(E)=26.388 E(BOND)=1894.750 E(ANGL)=1444.493 | | E(DIHE)=2846.512 E(IMPR)=287.367 E(VDW )=856.875 E(ELEC)=-22698.692 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=62.315 | | 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)=-9824.156 E(kin)=5373.642 temperature=301.012 | | Etotal =-15197.798 grad(E)=26.416 E(BOND)=1903.201 E(ANGL)=1436.064 | | E(DIHE)=2848.126 E(IMPR)=294.691 E(VDW )=878.541 E(ELEC)=-22636.061 | | E(HARM)=0.000 E(CDIH)=14.948 E(NCS )=0.000 E(NOE )=62.693 | | 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)=58.683 E(kin)=31.892 temperature=1.786 | | Etotal =70.271 grad(E)=0.186 E(BOND)=37.846 E(ANGL)=26.103 | | E(DIHE)=9.205 E(IMPR)=11.823 E(VDW )=20.699 E(ELEC)=49.995 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=5.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9693.076 E(kin)=5381.511 temperature=301.453 | | Etotal =-15074.587 grad(E)=26.592 E(BOND)=1912.588 E(ANGL)=1443.611 | | E(DIHE)=2861.490 E(IMPR)=303.096 E(VDW )=918.566 E(ELEC)=-22593.357 | | E(HARM)=0.000 E(CDIH)=15.511 E(NCS )=0.000 E(NOE )=63.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.052 E(kin)=47.440 temperature=2.657 | | Etotal =162.553 grad(E)=0.298 E(BOND)=39.432 E(ANGL)=34.003 | | E(DIHE)=11.462 E(IMPR)=19.762 E(VDW )=57.971 E(ELEC)=134.830 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=6.678 | | 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] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.02212 0.01422 0.00467 ang. mom. [amu A/ps] :-103043.92400-169034.31647 -33988.85247 kin. ener. [Kcal/mol] : 0.25531 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10411.368 E(kin)=4773.682 temperature=267.404 | | Etotal =-15185.050 grad(E)=26.608 E(BOND)=1865.213 E(ANGL)=1488.714 | | E(DIHE)=2846.512 E(IMPR)=378.531 E(VDW )=856.875 E(ELEC)=-22698.692 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=62.315 | | 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 737758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10677.803 E(kin)=5001.280 temperature=280.153 | | Etotal =-15679.083 grad(E)=25.596 E(BOND)=1799.291 E(ANGL)=1301.921 | | E(DIHE)=2847.269 E(IMPR)=286.324 E(VDW )=932.200 E(ELEC)=-22926.371 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=64.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10545.941 E(kin)=4946.293 temperature=277.073 | | Etotal =-15492.234 grad(E)=26.038 E(BOND)=1858.242 E(ANGL)=1368.530 | | E(DIHE)=2855.218 E(IMPR)=288.049 E(VDW )=873.968 E(ELEC)=-22818.221 | | E(HARM)=0.000 E(CDIH)=17.397 E(NCS )=0.000 E(NOE )=64.583 | | 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)=95.865 E(kin)=45.723 temperature=2.561 | | Etotal =102.065 grad(E)=0.289 E(BOND)=26.962 E(ANGL)=39.888 | | E(DIHE)=9.634 E(IMPR)=18.289 E(VDW )=54.512 E(ELEC)=92.492 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=5.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10870.782 E(kin)=4908.608 temperature=274.962 | | Etotal =-15779.390 grad(E)=25.709 E(BOND)=1856.405 E(ANGL)=1290.875 | | E(DIHE)=2872.115 E(IMPR)=277.251 E(VDW )=1021.852 E(ELEC)=-23183.921 | | E(HARM)=0.000 E(CDIH)=17.649 E(NCS )=0.000 E(NOE )=68.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10808.482 E(kin)=4930.484 temperature=276.188 | | Etotal =-15738.966 grad(E)=25.725 E(BOND)=1833.139 E(ANGL)=1334.363 | | E(DIHE)=2861.593 E(IMPR)=275.392 E(VDW )=980.615 E(ELEC)=-23100.162 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=62.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.401 E(kin)=27.215 temperature=1.525 | | Etotal =47.393 grad(E)=0.221 E(BOND)=20.874 E(ANGL)=24.239 | | E(DIHE)=10.677 E(IMPR)=13.104 E(VDW )=47.890 E(ELEC)=79.087 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=7.797 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10677.212 E(kin)=4938.389 temperature=276.631 | | Etotal =-15615.600 grad(E)=25.882 E(BOND)=1845.691 E(ANGL)=1351.446 | | E(DIHE)=2858.406 E(IMPR)=281.721 E(VDW )=927.291 E(ELEC)=-22959.191 | | E(HARM)=0.000 E(CDIH)=15.595 E(NCS )=0.000 E(NOE )=63.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.489 E(kin)=38.446 temperature=2.154 | | Etotal =146.802 grad(E)=0.301 E(BOND)=27.183 E(ANGL)=37.164 | | E(DIHE)=10.657 E(IMPR)=17.122 E(VDW )=74.000 E(ELEC)=165.159 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=6.984 | | 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 741094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10989.013 E(kin)=4967.112 temperature=278.240 | | Etotal =-15956.125 grad(E)=25.370 E(BOND)=1814.056 E(ANGL)=1294.806 | | E(DIHE)=2867.852 E(IMPR)=271.755 E(VDW )=1109.565 E(ELEC)=-23395.080 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=67.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10958.958 E(kin)=4925.552 temperature=275.911 | | Etotal =-15884.510 grad(E)=25.491 E(BOND)=1819.321 E(ANGL)=1301.474 | | E(DIHE)=2859.041 E(IMPR)=267.718 E(VDW )=1083.532 E(ELEC)=-23301.324 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=70.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.739 E(kin)=26.812 temperature=1.502 | | Etotal =28.347 grad(E)=0.185 E(BOND)=22.869 E(ANGL)=25.068 | | E(DIHE)=5.966 E(IMPR)=10.174 E(VDW )=50.078 E(ELEC)=63.380 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=3.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10771.127 E(kin)=4934.110 temperature=276.391 | | Etotal =-15705.237 grad(E)=25.752 E(BOND)=1836.901 E(ANGL)=1334.789 | | E(DIHE)=2858.617 E(IMPR)=277.053 E(VDW )=979.372 E(ELEC)=-23073.236 | | E(HARM)=0.000 E(CDIH)=15.315 E(NCS )=0.000 E(NOE )=65.952 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.029 E(kin)=35.520 temperature=1.990 | | Etotal =175.227 grad(E)=0.325 E(BOND)=28.661 E(ANGL)=41.051 | | E(DIHE)=9.363 E(IMPR)=16.538 E(VDW )=99.555 E(ELEC)=213.392 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=7.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11052.795 E(kin)=4884.630 temperature=273.619 | | Etotal =-15937.425 grad(E)=25.567 E(BOND)=1844.725 E(ANGL)=1327.337 | | E(DIHE)=2881.818 E(IMPR)=303.047 E(VDW )=1071.008 E(ELEC)=-23437.991 | | E(HARM)=0.000 E(CDIH)=12.323 E(NCS )=0.000 E(NOE )=60.307 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11034.217 E(kin)=4915.739 temperature=275.362 | | Etotal =-15949.956 grad(E)=25.375 E(BOND)=1810.746 E(ANGL)=1298.610 | | E(DIHE)=2875.084 E(IMPR)=275.293 E(VDW )=1074.178 E(ELEC)=-23354.367 | | E(HARM)=0.000 E(CDIH)=12.843 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.884 E(kin)=28.551 temperature=1.599 | | Etotal =28.905 grad(E)=0.129 E(BOND)=18.674 E(ANGL)=25.682 | | E(DIHE)=7.867 E(IMPR)=14.769 E(VDW )=21.761 E(ELEC)=37.639 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=5.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10836.900 E(kin)=4929.517 temperature=276.134 | | Etotal =-15766.417 grad(E)=25.657 E(BOND)=1830.362 E(ANGL)=1325.744 | | E(DIHE)=2862.734 E(IMPR)=276.613 E(VDW )=1003.073 E(ELEC)=-23143.518 | | E(HARM)=0.000 E(CDIH)=14.697 E(NCS )=0.000 E(NOE )=63.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.404 E(kin)=34.833 temperature=1.951 | | Etotal =185.651 grad(E)=0.331 E(BOND)=28.836 E(ANGL)=40.917 | | E(DIHE)=11.492 E(IMPR)=16.132 E(VDW )=96.110 E(ELEC)=222.093 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=7.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.02404 -0.00398 0.02047 ang. mom. [amu A/ps] : 129500.64502 369974.39477-149718.32203 kin. ener. [Kcal/mol] : 0.36251 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11291.134 E(kin)=4536.289 temperature=254.106 | | Etotal =-15827.423 grad(E)=25.991 E(BOND)=1819.301 E(ANGL)=1366.548 | | E(DIHE)=2881.818 E(IMPR)=399.262 E(VDW )=1071.008 E(ELEC)=-23437.991 | | E(HARM)=0.000 E(CDIH)=12.323 E(NCS )=0.000 E(NOE )=60.307 | | 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 746907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11891.389 E(kin)=4478.833 temperature=250.888 | | Etotal =-16370.223 grad(E)=24.921 E(BOND)=1774.416 E(ANGL)=1253.330 | | E(DIHE)=2876.353 E(IMPR)=267.372 E(VDW )=1083.554 E(ELEC)=-23712.591 | | E(HARM)=0.000 E(CDIH)=17.012 E(NCS )=0.000 E(NOE )=70.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11664.754 E(kin)=4535.326 temperature=254.052 | | Etotal =-16200.079 grad(E)=25.083 E(BOND)=1756.593 E(ANGL)=1256.670 | | E(DIHE)=2889.351 E(IMPR)=285.770 E(VDW )=1080.845 E(ELEC)=-23551.360 | | E(HARM)=0.000 E(CDIH)=14.676 E(NCS )=0.000 E(NOE )=67.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.164 E(kin)=37.916 temperature=2.124 | | Etotal =155.449 grad(E)=0.305 E(BOND)=36.325 E(ANGL)=36.855 | | E(DIHE)=7.812 E(IMPR)=24.220 E(VDW )=13.371 E(ELEC)=101.434 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=4.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12006.936 E(kin)=4449.719 temperature=249.257 | | Etotal =-16456.655 grad(E)=24.577 E(BOND)=1724.394 E(ANGL)=1243.880 | | E(DIHE)=2863.152 E(IMPR)=259.874 E(VDW )=1198.579 E(ELEC)=-23818.673 | | E(HARM)=0.000 E(CDIH)=15.403 E(NCS )=0.000 E(NOE )=56.736 | | 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)=-11960.138 E(kin)=4475.749 temperature=250.715 | | Etotal =-16435.887 grad(E)=24.664 E(BOND)=1735.033 E(ANGL)=1224.301 | | E(DIHE)=2865.027 E(IMPR)=270.430 E(VDW )=1151.292 E(ELEC)=-23759.721 | | E(HARM)=0.000 E(CDIH)=13.230 E(NCS )=0.000 E(NOE )=64.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.862 E(kin)=22.052 temperature=1.235 | | Etotal =37.341 grad(E)=0.100 E(BOND)=30.722 E(ANGL)=27.567 | | E(DIHE)=10.432 E(IMPR)=6.734 E(VDW )=36.324 E(ELEC)=59.866 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=7.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11812.446 E(kin)=4505.537 temperature=252.384 | | Etotal =-16317.983 grad(E)=24.873 E(BOND)=1745.813 E(ANGL)=1240.486 | | E(DIHE)=2877.189 E(IMPR)=278.100 E(VDW )=1116.069 E(ELEC)=-23655.540 | | E(HARM)=0.000 E(CDIH)=13.953 E(NCS )=0.000 E(NOE )=65.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.067 E(kin)=43.004 temperature=2.409 | | Etotal =163.342 grad(E)=0.309 E(BOND)=35.326 E(ANGL)=36.346 | | E(DIHE)=15.259 E(IMPR)=19.360 E(VDW )=44.607 E(ELEC)=133.379 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12099.371 E(kin)=4428.685 temperature=248.079 | | Etotal =-16528.056 grad(E)=24.711 E(BOND)=1688.587 E(ANGL)=1220.961 | | E(DIHE)=2844.811 E(IMPR)=271.652 E(VDW )=1146.835 E(ELEC)=-23788.515 | | E(HARM)=0.000 E(CDIH)=19.557 E(NCS )=0.000 E(NOE )=68.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12046.740 E(kin)=4474.471 temperature=250.644 | | Etotal =-16521.212 grad(E)=24.549 E(BOND)=1729.304 E(ANGL)=1212.309 | | E(DIHE)=2852.231 E(IMPR)=256.672 E(VDW )=1173.519 E(ELEC)=-23822.752 | | E(HARM)=0.000 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=64.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.072 E(kin)=23.743 temperature=1.330 | | Etotal =45.981 grad(E)=0.222 E(BOND)=35.404 E(ANGL)=24.885 | | E(DIHE)=6.333 E(IMPR)=8.551 E(VDW )=19.730 E(ELEC)=40.501 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=3.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11890.544 E(kin)=4495.182 temperature=251.804 | | Etotal =-16385.726 grad(E)=24.765 E(BOND)=1740.310 E(ANGL)=1231.093 | | E(DIHE)=2868.870 E(IMPR)=270.957 E(VDW )=1135.219 E(ELEC)=-23711.278 | | E(HARM)=0.000 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=65.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.133 E(kin)=40.438 temperature=2.265 | | Etotal =166.343 grad(E)=0.321 E(BOND)=36.198 E(ANGL)=35.546 | | E(DIHE)=17.522 E(IMPR)=19.398 E(VDW )=46.795 E(ELEC)=136.455 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=5.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12028.342 E(kin)=4402.118 temperature=246.591 | | Etotal =-16430.460 grad(E)=25.025 E(BOND)=1748.861 E(ANGL)=1276.257 | | E(DIHE)=2846.149 E(IMPR)=266.530 E(VDW )=1131.828 E(ELEC)=-23770.591 | | E(HARM)=0.000 E(CDIH)=12.906 E(NCS )=0.000 E(NOE )=57.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12050.807 E(kin)=4454.241 temperature=249.510 | | Etotal =-16505.049 grad(E)=24.567 E(BOND)=1721.988 E(ANGL)=1239.099 | | E(DIHE)=2850.287 E(IMPR)=265.089 E(VDW )=1095.550 E(ELEC)=-23760.083 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=67.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.870 E(kin)=31.235 temperature=1.750 | | Etotal =35.076 grad(E)=0.297 E(BOND)=29.137 E(ANGL)=28.883 | | E(DIHE)=6.509 E(IMPR)=10.669 E(VDW )=25.139 E(ELEC)=40.918 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=3.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11930.610 E(kin)=4484.947 temperature=251.230 | | Etotal =-16415.557 grad(E)=24.716 E(BOND)=1735.730 E(ANGL)=1233.095 | | E(DIHE)=2864.224 E(IMPR)=269.490 E(VDW )=1125.301 E(ELEC)=-23723.479 | | E(HARM)=0.000 E(CDIH)=14.002 E(NCS )=0.000 E(NOE )=66.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.582 E(kin)=42.245 temperature=2.366 | | Etotal =154.044 grad(E)=0.327 E(BOND)=35.467 E(ANGL)=34.179 | | E(DIHE)=17.481 E(IMPR)=17.808 E(VDW )=45.775 E(ELEC)=121.779 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.00136 0.00479 0.00730 ang. mom. [amu A/ps] : 153914.83770 -25982.07866 39005.66601 kin. ener. [Kcal/mol] : 0.02792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12281.376 E(kin)=4050.316 temperature=226.884 | | Etotal =-16331.692 grad(E)=25.608 E(BOND)=1722.988 E(ANGL)=1317.507 | | E(DIHE)=2846.149 E(IMPR)=349.921 E(VDW )=1131.828 E(ELEC)=-23770.591 | | E(HARM)=0.000 E(CDIH)=12.906 E(NCS )=0.000 E(NOE )=57.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12927.153 E(kin)=4017.305 temperature=225.035 | | Etotal =-16944.457 grad(E)=24.095 E(BOND)=1641.332 E(ANGL)=1123.775 | | E(DIHE)=2855.877 E(IMPR)=258.089 E(VDW )=1161.604 E(ELEC)=-24058.083 | | E(HARM)=0.000 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=60.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12711.707 E(kin)=4094.614 temperature=229.365 | | Etotal =-16806.321 grad(E)=24.150 E(BOND)=1664.506 E(ANGL)=1158.541 | | E(DIHE)=2850.154 E(IMPR)=275.049 E(VDW )=1109.599 E(ELEC)=-23943.059 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=67.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.802 E(kin)=52.298 temperature=2.930 | | Etotal =147.419 grad(E)=0.352 E(BOND)=29.956 E(ANGL)=36.260 | | E(DIHE)=4.432 E(IMPR)=13.225 E(VDW )=39.888 E(ELEC)=106.251 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13070.408 E(kin)=4033.740 temperature=225.955 | | Etotal =-17104.148 grad(E)=23.664 E(BOND)=1649.798 E(ANGL)=1106.805 | | E(DIHE)=2851.874 E(IMPR)=239.770 E(VDW )=1228.118 E(ELEC)=-24250.541 | | E(HARM)=0.000 E(CDIH)=20.174 E(NCS )=0.000 E(NOE )=49.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13006.115 E(kin)=4034.505 temperature=225.998 | | Etotal =-17040.620 grad(E)=23.700 E(BOND)=1646.404 E(ANGL)=1104.393 | | E(DIHE)=2848.135 E(IMPR)=259.252 E(VDW )=1222.281 E(ELEC)=-24196.315 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=61.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.473 E(kin)=38.099 temperature=2.134 | | Etotal =56.138 grad(E)=0.286 E(BOND)=22.188 E(ANGL)=27.021 | | E(DIHE)=4.060 E(IMPR)=11.898 E(VDW )=22.391 E(ELEC)=58.994 | | E(HARM)=0.000 E(CDIH)=3.982 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 100 steps ----------------------------- | E(kin)+E(total)=-12858.911 E(kin)=4064.560 temperature=227.682 | | Etotal =-16923.471 grad(E)=23.925 E(BOND)=1655.455 E(ANGL)=1131.467 | | E(DIHE)=2849.144 E(IMPR)=267.151 E(VDW )=1165.940 E(ELEC)=-24069.687 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=64.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.140 E(kin)=54.741 temperature=3.066 | | Etotal =161.759 grad(E)=0.391 E(BOND)=27.870 E(ANGL)=41.898 | | E(DIHE)=4.369 E(IMPR)=14.853 E(VDW )=64.965 E(ELEC)=153.034 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13128.304 E(kin)=3984.017 temperature=223.170 | | Etotal =-17112.321 grad(E)=23.547 E(BOND)=1637.906 E(ANGL)=1113.473 | | E(DIHE)=2866.434 E(IMPR)=257.670 E(VDW )=1206.811 E(ELEC)=-24262.961 | | E(HARM)=0.000 E(CDIH)=10.041 E(NCS )=0.000 E(NOE )=58.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13103.635 E(kin)=4021.963 temperature=225.296 | | Etotal =-17125.598 grad(E)=23.578 E(BOND)=1642.860 E(ANGL)=1099.747 | | E(DIHE)=2855.459 E(IMPR)=248.203 E(VDW )=1222.358 E(ELEC)=-24267.527 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=61.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.431 E(kin)=28.421 temperature=1.592 | | Etotal =34.985 grad(E)=0.238 E(BOND)=20.405 E(ANGL)=19.358 | | E(DIHE)=8.240 E(IMPR)=10.659 E(VDW )=16.302 E(ELEC)=29.365 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12940.486 E(kin)=4050.361 temperature=226.886 | | Etotal =-16990.846 grad(E)=23.809 E(BOND)=1651.257 E(ANGL)=1120.894 | | E(DIHE)=2851.249 E(IMPR)=260.835 E(VDW )=1184.746 E(ELEC)=-24135.634 | | E(HARM)=0.000 E(CDIH)=12.165 E(NCS )=0.000 E(NOE )=63.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.823 E(kin)=51.674 temperature=2.895 | | Etotal =164.107 grad(E)=0.384 E(BOND)=26.303 E(ANGL)=38.972 | | E(DIHE)=6.650 E(IMPR)=16.270 E(VDW )=60.080 E(ELEC)=156.838 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13165.759 E(kin)=4059.158 temperature=227.379 | | Etotal =-17224.917 grad(E)=23.352 E(BOND)=1611.207 E(ANGL)=1106.105 | | E(DIHE)=2865.631 E(IMPR)=243.823 E(VDW )=1245.812 E(ELEC)=-24387.816 | | E(HARM)=0.000 E(CDIH)=20.980 E(NCS )=0.000 E(NOE )=69.342 | | 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)=-13156.112 E(kin)=4023.339 temperature=225.373 | | Etotal =-17179.451 grad(E)=23.448 E(BOND)=1632.772 E(ANGL)=1108.344 | | E(DIHE)=2863.364 E(IMPR)=248.209 E(VDW )=1251.656 E(ELEC)=-24356.779 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=61.271 | | 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)=19.266 E(kin)=22.385 temperature=1.254 | | Etotal =25.502 grad(E)=0.136 E(BOND)=20.571 E(ANGL)=18.335 | | E(DIHE)=6.663 E(IMPR)=9.228 E(VDW )=34.683 E(ELEC)=49.949 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=5.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12994.392 E(kin)=4043.605 temperature=226.508 | | Etotal =-17037.998 grad(E)=23.719 E(BOND)=1646.635 E(ANGL)=1117.756 | | E(DIHE)=2854.278 E(IMPR)=257.678 E(VDW )=1201.473 E(ELEC)=-24190.920 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=63.049 | | 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 200 steps ----------------------- | E(kin)+E(total)=198.393 E(kin)=47.590 temperature=2.666 | | Etotal =164.410 grad(E)=0.374 E(BOND)=26.244 E(ANGL)=35.393 | | E(DIHE)=8.473 E(IMPR)=15.803 E(VDW )=62.027 E(ELEC)=168.054 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.01241 -0.00896 -0.01395 ang. mom. [amu A/ps] : 141108.10458 155300.45464 229696.83839 kin. ener. [Kcal/mol] : 0.15349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13623.711 E(kin)=3568.313 temperature=199.884 | | Etotal =-17192.024 grad(E)=23.498 E(BOND)=1588.757 E(ANGL)=1143.284 | | E(DIHE)=2865.631 E(IMPR)=261.987 E(VDW )=1245.812 E(ELEC)=-24387.816 | | E(HARM)=0.000 E(CDIH)=20.980 E(NCS )=0.000 E(NOE )=69.342 | | 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 758136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14048.145 E(kin)=3563.485 temperature=199.613 | | Etotal =-17611.630 grad(E)=22.718 E(BOND)=1552.160 E(ANGL)=1031.021 | | E(DIHE)=2849.453 E(IMPR)=217.477 E(VDW )=1316.645 E(ELEC)=-24645.160 | | E(HARM)=0.000 E(CDIH)=8.357 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13875.152 E(kin)=3622.042 temperature=202.894 | | Etotal =-17497.194 grad(E)=22.801 E(BOND)=1553.763 E(ANGL)=1040.370 | | E(DIHE)=2855.074 E(IMPR)=224.547 E(VDW )=1264.778 E(ELEC)=-24508.680 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=61.062 | | 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)=135.704 E(kin)=26.890 temperature=1.506 | | Etotal =119.947 grad(E)=0.252 E(BOND)=18.881 E(ANGL)=31.838 | | E(DIHE)=5.320 E(IMPR)=9.710 E(VDW )=25.535 E(ELEC)=71.568 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=3.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14151.422 E(kin)=3629.456 temperature=203.309 | | Etotal =-17780.878 grad(E)=22.132 E(BOND)=1522.594 E(ANGL)=1000.217 | | E(DIHE)=2846.106 E(IMPR)=215.610 E(VDW )=1417.473 E(ELEC)=-24845.702 | | E(HARM)=0.000 E(CDIH)=12.912 E(NCS )=0.000 E(NOE )=49.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14128.819 E(kin)=3584.109 temperature=200.769 | | Etotal =-17712.928 grad(E)=22.397 E(BOND)=1546.963 E(ANGL)=999.126 | | E(DIHE)=2843.616 E(IMPR)=217.319 E(VDW )=1367.212 E(ELEC)=-24755.445 | | E(HARM)=0.000 E(CDIH)=7.990 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.858 E(kin)=21.650 temperature=1.213 | | Etotal =25.176 grad(E)=0.144 E(BOND)=23.667 E(ANGL)=19.959 | | E(DIHE)=5.459 E(IMPR)=5.309 E(VDW )=28.782 E(ELEC)=52.839 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=6.627 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14001.985 E(kin)=3603.076 temperature=201.831 | | Etotal =-17605.061 grad(E)=22.599 E(BOND)=1550.363 E(ANGL)=1019.748 | | E(DIHE)=2849.345 E(IMPR)=220.933 E(VDW )=1315.995 E(ELEC)=-24632.063 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=60.677 | | 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)=160.532 E(kin)=30.913 temperature=1.732 | | Etotal =138.369 grad(E)=0.288 E(BOND)=21.676 E(ANGL)=33.634 | | E(DIHE)=7.866 E(IMPR)=8.620 E(VDW )=57.995 E(ELEC)=138.493 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14203.260 E(kin)=3585.364 temperature=200.839 | | Etotal =-17788.624 grad(E)=22.076 E(BOND)=1515.110 E(ANGL)=981.938 | | E(DIHE)=2844.296 E(IMPR)=232.513 E(VDW )=1350.849 E(ELEC)=-24776.292 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=51.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14215.039 E(kin)=3575.437 temperature=200.283 | | Etotal =-17790.476 grad(E)=22.292 E(BOND)=1537.386 E(ANGL)=995.283 | | E(DIHE)=2837.867 E(IMPR)=219.874 E(VDW )=1389.448 E(ELEC)=-24841.630 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=60.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.662 E(kin)=29.696 temperature=1.663 | | Etotal =34.182 grad(E)=0.172 E(BOND)=25.863 E(ANGL)=18.259 | | E(DIHE)=6.329 E(IMPR)=8.860 E(VDW )=22.212 E(ELEC)=28.619 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14073.003 E(kin)=3593.863 temperature=201.315 | | Etotal =-17666.866 grad(E)=22.496 E(BOND)=1546.037 E(ANGL)=1011.593 | | E(DIHE)=2845.519 E(IMPR)=220.580 E(VDW )=1340.479 E(ELEC)=-24701.919 | | E(HARM)=0.000 E(CDIH)=10.066 E(NCS )=0.000 E(NOE )=60.779 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.956 E(kin)=33.178 temperature=1.859 | | Etotal =144.198 grad(E)=0.294 E(BOND)=23.950 E(ANGL)=31.596 | | E(DIHE)=9.159 E(IMPR)=8.715 E(VDW )=60.048 E(ELEC)=151.061 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=5.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14222.081 E(kin)=3611.589 temperature=202.308 | | Etotal =-17833.670 grad(E)=22.143 E(BOND)=1490.125 E(ANGL)=985.508 | | E(DIHE)=2844.066 E(IMPR)=236.120 E(VDW )=1350.697 E(ELEC)=-24809.069 | | E(HARM)=0.000 E(CDIH)=9.680 E(NCS )=0.000 E(NOE )=59.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14193.396 E(kin)=3573.583 temperature=200.179 | | Etotal =-17766.978 grad(E)=22.314 E(BOND)=1523.569 E(ANGL)=1001.937 | | E(DIHE)=2841.432 E(IMPR)=230.808 E(VDW )=1314.895 E(ELEC)=-24756.940 | | E(HARM)=0.000 E(CDIH)=12.562 E(NCS )=0.000 E(NOE )=64.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.749 E(kin)=20.213 temperature=1.132 | | Etotal =25.953 grad(E)=0.216 E(BOND)=27.859 E(ANGL)=21.086 | | E(DIHE)=6.336 E(IMPR)=7.855 E(VDW )=22.909 E(ELEC)=42.203 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=4.541 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14103.101 E(kin)=3588.793 temperature=201.031 | | Etotal =-17691.894 grad(E)=22.451 E(BOND)=1540.420 E(ANGL)=1009.179 | | E(DIHE)=2844.497 E(IMPR)=223.137 E(VDW )=1334.083 E(ELEC)=-24715.674 | | E(HARM)=0.000 E(CDIH)=10.690 E(NCS )=0.000 E(NOE )=61.774 | | 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 200 steps ----------------------- | E(kin)+E(total)=152.997 E(kin)=31.699 temperature=1.776 | | Etotal =132.825 grad(E)=0.287 E(BOND)=26.812 E(ANGL)=29.621 | | E(DIHE)=8.722 E(IMPR)=9.592 E(VDW )=54.389 E(ELEC)=134.639 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=5.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.01907 -0.00351 0.02494 ang. mom. [amu A/ps] : 100840.85403-126091.24406-209291.09121 kin. ener. [Kcal/mol] : 0.35710 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14722.055 E(kin)=3090.858 temperature=173.139 | | Etotal =-17812.913 grad(E)=22.226 E(BOND)=1469.037 E(ANGL)=1019.419 | | E(DIHE)=2844.066 E(IMPR)=244.054 E(VDW )=1350.697 E(ELEC)=-24809.069 | | E(HARM)=0.000 E(CDIH)=9.680 E(NCS )=0.000 E(NOE )=59.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15146.111 E(kin)=3141.485 temperature=175.975 | | Etotal =-18287.596 grad(E)=21.202 E(BOND)=1435.966 E(ANGL)=919.843 | | E(DIHE)=2831.126 E(IMPR)=218.680 E(VDW )=1373.943 E(ELEC)=-25136.153 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=62.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14956.908 E(kin)=3176.601 temperature=177.942 | | Etotal =-18133.508 grad(E)=21.566 E(BOND)=1458.169 E(ANGL)=941.641 | | E(DIHE)=2838.317 E(IMPR)=222.260 E(VDW )=1326.570 E(ELEC)=-24993.048 | | E(HARM)=0.000 E(CDIH)=10.426 E(NCS )=0.000 E(NOE )=62.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.108 E(kin)=24.117 temperature=1.351 | | Etotal =127.523 grad(E)=0.297 E(BOND)=23.298 E(ANGL)=25.164 | | E(DIHE)=9.086 E(IMPR)=10.955 E(VDW )=24.276 E(ELEC)=93.655 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=4.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15245.737 E(kin)=3080.893 temperature=172.580 | | Etotal =-18326.630 grad(E)=21.260 E(BOND)=1450.133 E(ANGL)=941.277 | | E(DIHE)=2849.564 E(IMPR)=198.693 E(VDW )=1486.673 E(ELEC)=-25317.629 | | E(HARM)=0.000 E(CDIH)=11.511 E(NCS )=0.000 E(NOE )=53.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15195.628 E(kin)=3135.225 temperature=175.624 | | Etotal =-18330.853 grad(E)=21.169 E(BOND)=1441.013 E(ANGL)=908.210 | | E(DIHE)=2833.880 E(IMPR)=208.283 E(VDW )=1450.793 E(ELEC)=-25245.980 | | E(HARM)=0.000 E(CDIH)=11.595 E(NCS )=0.000 E(NOE )=61.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.343 E(kin)=18.613 temperature=1.043 | | Etotal =42.093 grad(E)=0.190 E(BOND)=22.449 E(ANGL)=20.480 | | E(DIHE)=9.107 E(IMPR)=10.611 E(VDW )=23.630 E(ELEC)=50.236 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=3.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15076.268 E(kin)=3155.913 temperature=176.783 | | Etotal =-18232.181 grad(E)=21.368 E(BOND)=1449.591 E(ANGL)=924.926 | | E(DIHE)=2836.098 E(IMPR)=215.271 E(VDW )=1388.681 E(ELEC)=-25119.514 | | E(HARM)=0.000 E(CDIH)=11.011 E(NCS )=0.000 E(NOE )=61.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.709 E(kin)=29.867 temperature=1.673 | | Etotal =136.942 grad(E)=0.318 E(BOND)=24.432 E(ANGL)=28.386 | | E(DIHE)=9.363 E(IMPR)=12.851 E(VDW )=66.571 E(ELEC)=147.110 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=4.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15257.758 E(kin)=3137.763 temperature=175.766 | | Etotal =-18395.520 grad(E)=21.306 E(BOND)=1442.793 E(ANGL)=920.112 | | E(DIHE)=2845.302 E(IMPR)=212.024 E(VDW )=1478.060 E(ELEC)=-25365.149 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=61.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15235.804 E(kin)=3127.582 temperature=175.196 | | Etotal =-18363.386 grad(E)=21.091 E(BOND)=1444.902 E(ANGL)=899.178 | | E(DIHE)=2837.809 E(IMPR)=204.178 E(VDW )=1504.936 E(ELEC)=-25324.201 | | E(HARM)=0.000 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=61.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.257 E(kin)=20.029 temperature=1.122 | | Etotal =23.976 grad(E)=0.225 E(BOND)=14.612 E(ANGL)=22.996 | | E(DIHE)=6.300 E(IMPR)=8.460 E(VDW )=18.171 E(ELEC)=25.600 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=7.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15129.446 E(kin)=3146.469 temperature=176.254 | | Etotal =-18275.916 grad(E)=21.275 E(BOND)=1448.028 E(ANGL)=916.343 | | E(DIHE)=2836.669 E(IMPR)=211.573 E(VDW )=1427.433 E(ELEC)=-25187.743 | | E(HARM)=0.000 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=61.617 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.514 E(kin)=30.113 temperature=1.687 | | Etotal =128.527 grad(E)=0.319 E(BOND)=21.772 E(ANGL)=29.339 | | E(DIHE)=8.505 E(IMPR)=12.701 E(VDW )=77.897 E(ELEC)=154.778 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=5.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15294.566 E(kin)=3143.134 temperature=176.067 | | Etotal =-18437.700 grad(E)=20.772 E(BOND)=1426.418 E(ANGL)=927.159 | | E(DIHE)=2847.634 E(IMPR)=194.807 E(VDW )=1391.212 E(ELEC)=-25296.971 | | E(HARM)=0.000 E(CDIH)=9.543 E(NCS )=0.000 E(NOE )=62.497 | | 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)=-15285.372 E(kin)=3127.975 temperature=175.218 | | Etotal =-18413.347 grad(E)=20.988 E(BOND)=1428.942 E(ANGL)=904.397 | | E(DIHE)=2849.528 E(IMPR)=197.200 E(VDW )=1434.700 E(ELEC)=-25299.483 | | E(HARM)=0.000 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=59.671 | | 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)=12.377 E(kin)=23.391 temperature=1.310 | | Etotal =25.796 grad(E)=0.270 E(BOND)=18.992 E(ANGL)=20.046 | | E(DIHE)=3.641 E(IMPR)=6.293 E(VDW )=16.602 E(ELEC)=23.769 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=3.814 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15168.428 E(kin)=3141.846 temperature=175.995 | | Etotal =-18310.274 grad(E)=21.203 E(BOND)=1443.256 E(ANGL)=913.357 | | E(DIHE)=2839.884 E(IMPR)=207.980 E(VDW )=1429.250 E(ELEC)=-25215.678 | | E(HARM)=0.000 E(CDIH)=10.548 E(NCS )=0.000 E(NOE )=61.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.393 E(kin)=29.682 temperature=1.663 | | Etotal =126.875 grad(E)=0.331 E(BOND)=22.671 E(ANGL)=27.799 | | E(DIHE)=9.411 E(IMPR)=13.024 E(VDW )=68.042 E(ELEC)=143.002 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=5.166 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.00320 -0.03146 -0.01884 ang. mom. [amu A/ps] : -27419.24326-203372.04095-116617.36026 kin. ener. [Kcal/mol] : 0.48481 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15733.784 E(kin)=2673.088 temperature=149.737 | | Etotal =-18406.872 grad(E)=20.933 E(BOND)=1415.896 E(ANGL)=959.751 | | E(DIHE)=2847.634 E(IMPR)=203.565 E(VDW )=1391.212 E(ELEC)=-25296.971 | | E(HARM)=0.000 E(CDIH)=9.543 E(NCS )=0.000 E(NOE )=62.497 | | 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 770173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16174.746 E(kin)=2674.140 temperature=149.796 | | Etotal =-18848.887 grad(E)=19.748 E(BOND)=1379.193 E(ANGL)=805.607 | | E(DIHE)=2850.345 E(IMPR)=191.986 E(VDW )=1508.910 E(ELEC)=-25648.684 | | E(HARM)=0.000 E(CDIH)=10.087 E(NCS )=0.000 E(NOE )=53.669 | | 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)=-16022.412 E(kin)=2731.219 temperature=152.993 | | Etotal =-18753.630 grad(E)=19.909 E(BOND)=1357.633 E(ANGL)=834.229 | | E(DIHE)=2850.650 E(IMPR)=187.941 E(VDW )=1418.923 E(ELEC)=-25471.256 | | E(HARM)=0.000 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=58.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.063 E(kin)=37.344 temperature=2.092 | | Etotal =116.720 grad(E)=0.304 E(BOND)=21.691 E(ANGL)=28.308 | | E(DIHE)=4.497 E(IMPR)=7.445 E(VDW )=29.131 E(ELEC)=94.840 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=3.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16337.002 E(kin)=2656.913 temperature=148.831 | | Etotal =-18993.916 grad(E)=19.502 E(BOND)=1349.620 E(ANGL)=792.847 | | E(DIHE)=2836.362 E(IMPR)=178.083 E(VDW )=1617.920 E(ELEC)=-25832.464 | | E(HARM)=0.000 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=53.578 | | 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)=-16272.011 E(kin)=2697.360 temperature=151.096 | | Etotal =-18969.372 grad(E)=19.472 E(BOND)=1335.106 E(ANGL)=793.124 | | E(DIHE)=2836.541 E(IMPR)=185.514 E(VDW )=1596.656 E(ELEC)=-25783.536 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=59.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.678 E(kin)=21.162 temperature=1.185 | | Etotal =55.890 grad(E)=0.161 E(BOND)=19.792 E(ANGL)=13.719 | | E(DIHE)=6.362 E(IMPR)=7.041 E(VDW )=26.176 E(ELEC)=66.549 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=5.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16147.212 E(kin)=2714.289 temperature=152.045 | | Etotal =-18861.501 grad(E)=19.690 E(BOND)=1346.370 E(ANGL)=813.676 | | E(DIHE)=2843.596 E(IMPR)=186.728 E(VDW )=1507.789 E(ELEC)=-25627.396 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=58.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.100 E(kin)=34.754 temperature=1.947 | | Etotal =141.456 grad(E)=0.327 E(BOND)=23.622 E(ANGL)=30.285 | | E(DIHE)=8.951 E(IMPR)=7.346 E(VDW )=93.081 E(ELEC)=176.327 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=4.704 | | 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 772465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16326.089 E(kin)=2720.928 temperature=152.416 | | Etotal =-19047.016 grad(E)=18.860 E(BOND)=1313.270 E(ANGL)=775.321 | | E(DIHE)=2826.976 E(IMPR)=192.822 E(VDW )=1546.910 E(ELEC)=-25778.015 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=67.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16340.581 E(kin)=2676.982 temperature=149.955 | | Etotal =-19017.563 grad(E)=19.352 E(BOND)=1324.252 E(ANGL)=800.035 | | E(DIHE)=2834.905 E(IMPR)=190.475 E(VDW )=1562.238 E(ELEC)=-25798.439 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=57.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.153 E(kin)=20.678 temperature=1.158 | | Etotal =21.679 grad(E)=0.213 E(BOND)=20.155 E(ANGL)=13.678 | | E(DIHE)=3.636 E(IMPR)=6.787 E(VDW )=22.398 E(ELEC)=15.829 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=4.819 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16211.668 E(kin)=2701.854 temperature=151.348 | | Etotal =-18913.522 grad(E)=19.578 E(BOND)=1338.997 E(ANGL)=809.129 | | E(DIHE)=2840.699 E(IMPR)=187.977 E(VDW )=1525.939 E(ELEC)=-25684.410 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=58.308 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.446 E(kin)=35.455 temperature=1.986 | | Etotal =137.509 grad(E)=0.334 E(BOND)=24.821 E(ANGL)=26.743 | | E(DIHE)=8.637 E(IMPR)=7.379 E(VDW )=81.253 E(ELEC)=165.265 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16362.730 E(kin)=2649.211 temperature=148.399 | | Etotal =-19011.941 grad(E)=19.448 E(BOND)=1370.384 E(ANGL)=794.940 | | E(DIHE)=2830.704 E(IMPR)=185.022 E(VDW )=1538.407 E(ELEC)=-25800.689 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=59.191 | | 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)=-16364.083 E(kin)=2681.553 temperature=150.211 | | Etotal =-19045.636 grad(E)=19.315 E(BOND)=1323.540 E(ANGL)=801.365 | | E(DIHE)=2829.375 E(IMPR)=182.383 E(VDW )=1532.437 E(ELEC)=-25787.032 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=60.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.480 E(kin)=20.507 temperature=1.149 | | Etotal =22.418 grad(E)=0.181 E(BOND)=18.720 E(ANGL)=15.636 | | E(DIHE)=4.393 E(IMPR)=5.228 E(VDW )=11.429 E(ELEC)=19.297 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16249.772 E(kin)=2696.778 temperature=151.064 | | Etotal =-18946.550 grad(E)=19.512 E(BOND)=1335.133 E(ANGL)=807.188 | | E(DIHE)=2837.868 E(IMPR)=186.578 E(VDW )=1527.564 E(ELEC)=-25710.066 | | E(HARM)=0.000 E(CDIH)=10.274 E(NCS )=0.000 E(NOE )=58.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.423 E(kin)=33.544 temperature=1.879 | | Etotal =132.589 grad(E)=0.324 E(BOND)=24.382 E(ANGL)=24.674 | | E(DIHE)=9.210 E(IMPR)=7.317 E(VDW )=70.655 E(ELEC)=150.173 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=4.800 | | 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] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.01197 -0.00017 -0.01785 ang. mom. [amu A/ps] : 49209.19673 159219.42167-165928.23574 kin. ener. [Kcal/mol] : 0.16521 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16780.947 E(kin)=2198.395 temperature=123.146 | | Etotal =-18979.342 grad(E)=19.616 E(BOND)=1370.384 E(ANGL)=822.503 | | E(DIHE)=2830.704 E(IMPR)=190.058 E(VDW )=1538.407 E(ELEC)=-25800.689 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=59.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17209.810 E(kin)=2274.185 temperature=127.392 | | Etotal =-19483.994 grad(E)=17.836 E(BOND)=1233.056 E(ANGL)=710.776 | | E(DIHE)=2824.240 E(IMPR)=184.686 E(VDW )=1548.604 E(ELEC)=-26058.142 | | E(HARM)=0.000 E(CDIH)=8.421 E(NCS )=0.000 E(NOE )=64.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17036.311 E(kin)=2284.551 temperature=127.972 | | Etotal =-19320.862 grad(E)=18.447 E(BOND)=1261.567 E(ANGL)=742.938 | | E(DIHE)=2835.803 E(IMPR)=174.834 E(VDW )=1530.331 E(ELEC)=-25930.808 | | E(HARM)=0.000 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=55.002 | | 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)=128.234 E(kin)=31.954 temperature=1.790 | | Etotal =111.731 grad(E)=0.331 E(BOND)=24.823 E(ANGL)=25.480 | | E(DIHE)=4.555 E(IMPR)=5.487 E(VDW )=7.633 E(ELEC)=72.797 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17347.980 E(kin)=2246.140 temperature=125.821 | | Etotal =-19594.120 grad(E)=17.901 E(BOND)=1249.814 E(ANGL)=707.613 | | E(DIHE)=2821.007 E(IMPR)=164.921 E(VDW )=1660.077 E(ELEC)=-26260.566 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=55.696 | | 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)=-17303.671 E(kin)=2248.123 temperature=125.932 | | Etotal =-19551.795 grad(E)=17.936 E(BOND)=1235.816 E(ANGL)=706.761 | | E(DIHE)=2825.275 E(IMPR)=177.708 E(VDW )=1617.884 E(ELEC)=-26184.041 | | E(HARM)=0.000 E(CDIH)=9.820 E(NCS )=0.000 E(NOE )=58.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.620 E(kin)=18.694 temperature=1.047 | | Etotal =33.063 grad(E)=0.142 E(BOND)=21.072 E(ANGL)=11.409 | | E(DIHE)=3.666 E(IMPR)=6.713 E(VDW )=30.551 E(ELEC)=51.854 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17169.991 E(kin)=2266.337 temperature=126.952 | | Etotal =-19436.328 grad(E)=18.191 E(BOND)=1248.692 E(ANGL)=724.849 | | E(DIHE)=2830.539 E(IMPR)=176.271 E(VDW )=1574.107 E(ELEC)=-26057.424 | | E(HARM)=0.000 E(CDIH)=9.645 E(NCS )=0.000 E(NOE )=56.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.943 E(kin)=31.890 temperature=1.786 | | Etotal =141.848 grad(E)=0.361 E(BOND)=26.379 E(ANGL)=26.775 | | E(DIHE)=6.694 E(IMPR)=6.297 E(VDW )=49.114 E(ELEC)=141.513 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=5.063 | | 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 777446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17328.792 E(kin)=2245.931 temperature=125.809 | | Etotal =-19574.723 grad(E)=17.622 E(BOND)=1213.043 E(ANGL)=697.576 | | E(DIHE)=2845.254 E(IMPR)=172.869 E(VDW )=1630.325 E(ELEC)=-26192.368 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=49.510 | | 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)=-17361.907 E(kin)=2228.834 temperature=124.851 | | Etotal =-19590.741 grad(E)=17.800 E(BOND)=1233.033 E(ANGL)=701.195 | | E(DIHE)=2832.851 E(IMPR)=165.357 E(VDW )=1683.217 E(ELEC)=-26271.350 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=56.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.632 E(kin)=19.181 temperature=1.074 | | Etotal =26.762 grad(E)=0.124 E(BOND)=17.897 E(ANGL)=13.909 | | E(DIHE)=8.092 E(IMPR)=6.627 E(VDW )=23.696 E(ELEC)=35.813 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=3.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17233.963 E(kin)=2253.836 temperature=126.252 | | Etotal =-19487.799 grad(E)=18.061 E(BOND)=1243.472 E(ANGL)=716.964 | | E(DIHE)=2831.310 E(IMPR)=172.633 E(VDW )=1610.477 E(ELEC)=-26128.733 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=56.991 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.885 E(kin)=33.364 temperature=1.869 | | Etotal =137.664 grad(E)=0.355 E(BOND)=25.003 E(ANGL)=25.822 | | E(DIHE)=7.272 E(IMPR)=8.219 E(VDW )=66.640 E(ELEC)=154.751 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17363.548 E(kin)=2230.712 temperature=124.956 | | Etotal =-19594.260 grad(E)=17.785 E(BOND)=1220.772 E(ANGL)=706.169 | | E(DIHE)=2853.348 E(IMPR)=173.551 E(VDW )=1636.168 E(ELEC)=-26252.516 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=58.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17344.942 E(kin)=2235.639 temperature=125.232 | | Etotal =-19580.581 grad(E)=17.833 E(BOND)=1231.533 E(ANGL)=704.469 | | E(DIHE)=2849.692 E(IMPR)=167.900 E(VDW )=1599.518 E(ELEC)=-26201.934 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=57.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.619 E(kin)=10.908 temperature=0.611 | | Etotal =16.344 grad(E)=0.113 E(BOND)=17.907 E(ANGL)=9.391 | | E(DIHE)=4.201 E(IMPR)=5.492 E(VDW )=20.641 E(ELEC)=36.173 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=3.222 | | 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)=-17261.708 E(kin)=2249.287 temperature=125.997 | | Etotal =-19510.995 grad(E)=18.004 E(BOND)=1240.487 E(ANGL)=713.841 | | E(DIHE)=2835.905 E(IMPR)=171.450 E(VDW )=1607.738 E(ELEC)=-26147.033 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=57.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.338 E(kin)=30.442 temperature=1.705 | | Etotal =126.073 grad(E)=0.328 E(BOND)=23.995 E(ANGL)=23.482 | | E(DIHE)=10.365 E(IMPR)=7.899 E(VDW )=58.819 E(ELEC)=138.898 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=4.284 | | 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] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.01603 -0.00813 0.00002 ang. mom. [amu A/ps] : 100244.22569-139810.93301 -15288.17768 kin. ener. [Kcal/mol] : 0.11559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17758.972 E(kin)=1812.496 temperature=101.529 | | Etotal =-19571.468 grad(E)=17.905 E(BOND)=1220.772 E(ANGL)=728.961 | | E(DIHE)=2853.348 E(IMPR)=173.551 E(VDW )=1636.168 E(ELEC)=-26252.516 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=58.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18252.753 E(kin)=1815.193 temperature=101.680 | | Etotal =-20067.945 grad(E)=16.039 E(BOND)=1113.140 E(ANGL)=601.517 | | E(DIHE)=2834.197 E(IMPR)=159.175 E(VDW )=1644.457 E(ELEC)=-26490.703 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=59.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18079.273 E(kin)=1845.068 temperature=103.354 | | Etotal =-19924.341 grad(E)=16.536 E(BOND)=1153.948 E(ANGL)=634.786 | | E(DIHE)=2840.944 E(IMPR)=157.647 E(VDW )=1611.286 E(ELEC)=-26389.955 | | E(HARM)=0.000 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=57.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.897 E(kin)=35.135 temperature=1.968 | | Etotal =118.177 grad(E)=0.375 E(BOND)=28.831 E(ANGL)=26.570 | | E(DIHE)=6.386 E(IMPR)=5.560 E(VDW )=18.590 E(ELEC)=74.204 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=1.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18367.545 E(kin)=1804.697 temperature=101.093 | | Etotal =-20172.242 grad(E)=15.793 E(BOND)=1123.742 E(ANGL)=595.784 | | E(DIHE)=2817.722 E(IMPR)=145.365 E(VDW )=1724.924 E(ELEC)=-26643.034 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=55.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18311.669 E(kin)=1798.916 temperature=100.769 | | Etotal =-20110.584 grad(E)=16.018 E(BOND)=1129.494 E(ANGL)=602.651 | | E(DIHE)=2825.209 E(IMPR)=147.525 E(VDW )=1696.434 E(ELEC)=-26578.139 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=57.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.721 E(kin)=12.322 temperature=0.690 | | Etotal =33.487 grad(E)=0.179 E(BOND)=17.764 E(ANGL)=10.490 | | E(DIHE)=4.201 E(IMPR)=7.755 E(VDW )=15.709 E(ELEC)=33.631 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18195.471 E(kin)=1821.992 temperature=102.061 | | Etotal =-20017.462 grad(E)=16.277 E(BOND)=1141.721 E(ANGL)=618.718 | | E(DIHE)=2833.076 E(IMPR)=152.586 E(VDW )=1653.860 E(ELEC)=-26484.047 | | E(HARM)=0.000 E(CDIH)=9.021 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.831 E(kin)=35.009 temperature=1.961 | | Etotal =127.339 grad(E)=0.392 E(BOND)=26.887 E(ANGL)=25.810 | | E(DIHE)=9.545 E(IMPR)=8.434 E(VDW )=45.921 E(ELEC)=110.327 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=1.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18348.292 E(kin)=1813.642 temperature=101.594 | | Etotal =-20161.935 grad(E)=15.540 E(BOND)=1117.605 E(ANGL)=592.842 | | E(DIHE)=2817.670 E(IMPR)=154.066 E(VDW )=1784.773 E(ELEC)=-26699.121 | | E(HARM)=0.000 E(CDIH)=8.955 E(NCS )=0.000 E(NOE )=61.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18359.593 E(kin)=1782.575 temperature=99.853 | | Etotal =-20142.168 grad(E)=15.906 E(BOND)=1129.162 E(ANGL)=602.503 | | E(DIHE)=2819.267 E(IMPR)=153.972 E(VDW )=1768.072 E(ELEC)=-26684.465 | | E(HARM)=0.000 E(CDIH)=9.689 E(NCS )=0.000 E(NOE )=59.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.264 E(kin)=13.235 temperature=0.741 | | Etotal =15.554 grad(E)=0.206 E(BOND)=18.411 E(ANGL)=10.536 | | E(DIHE)=4.500 E(IMPR)=6.561 E(VDW )=22.712 E(ELEC)=25.699 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18250.178 E(kin)=1808.853 temperature=101.325 | | Etotal =-20059.031 grad(E)=16.153 E(BOND)=1137.535 E(ANGL)=613.313 | | E(DIHE)=2828.473 E(IMPR)=153.048 E(VDW )=1691.931 E(ELEC)=-26550.853 | | E(HARM)=0.000 E(CDIH)=9.243 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.385 E(kin)=34.939 temperature=1.957 | | Etotal =119.778 grad(E)=0.383 E(BOND)=25.100 E(ANGL)=23.228 | | E(DIHE)=10.482 E(IMPR)=7.887 E(VDW )=66.907 E(ELEC)=131.381 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18331.446 E(kin)=1789.612 temperature=100.248 | | Etotal =-20121.058 grad(E)=15.762 E(BOND)=1145.003 E(ANGL)=602.936 | | E(DIHE)=2818.366 E(IMPR)=154.852 E(VDW )=1774.450 E(ELEC)=-26681.091 | | E(HARM)=0.000 E(CDIH)=9.212 E(NCS )=0.000 E(NOE )=55.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18353.509 E(kin)=1782.635 temperature=99.857 | | Etotal =-20136.143 grad(E)=15.937 E(BOND)=1127.892 E(ANGL)=600.804 | | E(DIHE)=2820.335 E(IMPR)=152.018 E(VDW )=1756.355 E(ELEC)=-26658.680 | | E(HARM)=0.000 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=56.428 | | 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)=9.525 E(kin)=13.268 temperature=0.743 | | Etotal =18.297 grad(E)=0.185 E(BOND)=20.557 E(ANGL)=12.173 | | E(DIHE)=4.247 E(IMPR)=5.173 E(VDW )=12.113 E(ELEC)=22.289 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=2.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18276.011 E(kin)=1802.298 temperature=100.958 | | Etotal =-20078.309 grad(E)=16.099 E(BOND)=1135.124 E(ANGL)=610.186 | | E(DIHE)=2826.439 E(IMPR)=152.790 E(VDW )=1708.037 E(ELEC)=-26577.810 | | E(HARM)=0.000 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=57.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.791 E(kin)=32.992 temperature=1.848 | | Etotal =109.356 grad(E)=0.357 E(BOND)=24.404 E(ANGL)=21.703 | | E(DIHE)=9.967 E(IMPR)=7.317 E(VDW )=64.593 E(ELEC)=123.490 | | E(HARM)=0.000 E(CDIH)=1.291 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00136 -0.00285 0.01201 ang. mom. [amu A/ps] : -55853.04004-162657.85600 112383.15733 kin. ener. [Kcal/mol] : 0.05522 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18799.813 E(kin)=1321.245 temperature=74.011 | | Etotal =-20121.058 grad(E)=15.762 E(BOND)=1145.003 E(ANGL)=602.936 | | E(DIHE)=2818.366 E(IMPR)=154.852 E(VDW )=1774.450 E(ELEC)=-26681.091 | | E(HARM)=0.000 E(CDIH)=9.212 E(NCS )=0.000 E(NOE )=55.214 | | 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 782616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19257.501 E(kin)=1364.595 temperature=76.440 | | Etotal =-20622.096 grad(E)=13.728 E(BOND)=1046.308 E(ANGL)=511.557 | | E(DIHE)=2816.853 E(IMPR)=134.140 E(VDW )=1761.576 E(ELEC)=-26957.211 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=54.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19088.998 E(kin)=1395.229 temperature=78.156 | | Etotal =-20484.227 grad(E)=14.208 E(BOND)=1038.621 E(ANGL)=527.323 | | E(DIHE)=2815.341 E(IMPR)=136.600 E(VDW )=1744.400 E(ELEC)=-26813.411 | | E(HARM)=0.000 E(CDIH)=8.411 E(NCS )=0.000 E(NOE )=58.487 | | 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)=144.987 E(kin)=33.850 temperature=1.896 | | Etotal =121.483 grad(E)=0.435 E(BOND)=30.715 E(ANGL)=19.101 | | E(DIHE)=2.086 E(IMPR)=5.029 E(VDW )=14.544 E(ELEC)=84.470 | | E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19341.990 E(kin)=1351.168 temperature=75.687 | | Etotal =-20693.158 grad(E)=13.456 E(BOND)=1034.512 E(ANGL)=488.663 | | E(DIHE)=2823.883 E(IMPR)=120.921 E(VDW )=1842.404 E(ELEC)=-27061.636 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=50.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19294.717 E(kin)=1348.644 temperature=75.546 | | Etotal =-20643.361 grad(E)=13.727 E(BOND)=1021.569 E(ANGL)=508.433 | | E(DIHE)=2818.903 E(IMPR)=130.783 E(VDW )=1814.426 E(ELEC)=-27002.141 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=56.374 | | 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)=26.240 E(kin)=13.595 temperature=0.762 | | Etotal =31.424 grad(E)=0.185 E(BOND)=21.694 E(ANGL)=9.704 | | E(DIHE)=2.275 E(IMPR)=4.177 E(VDW )=26.934 E(ELEC)=51.674 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=2.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19191.857 E(kin)=1371.936 temperature=76.851 | | Etotal =-20563.794 grad(E)=13.968 E(BOND)=1030.095 E(ANGL)=517.878 | | E(DIHE)=2817.122 E(IMPR)=133.691 E(VDW )=1779.413 E(ELEC)=-26907.776 | | E(HARM)=0.000 E(CDIH)=8.352 E(NCS )=0.000 E(NOE )=57.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.407 E(kin)=34.754 temperature=1.947 | | Etotal =119.179 grad(E)=0.412 E(BOND)=27.923 E(ANGL)=17.853 | | E(DIHE)=2.817 E(IMPR)=5.461 E(VDW )=41.163 E(ELEC)=117.505 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=2.702 | | 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 784660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19319.655 E(kin)=1349.864 temperature=75.614 | | Etotal =-20669.518 grad(E)=13.541 E(BOND)=1007.049 E(ANGL)=501.124 | | E(DIHE)=2827.470 E(IMPR)=127.825 E(VDW )=1822.785 E(ELEC)=-27016.162 | | E(HARM)=0.000 E(CDIH)=7.928 E(NCS )=0.000 E(NOE )=52.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19331.940 E(kin)=1336.373 temperature=74.859 | | Etotal =-20668.313 grad(E)=13.619 E(BOND)=1015.509 E(ANGL)=499.017 | | E(DIHE)=2821.649 E(IMPR)=125.347 E(VDW )=1829.031 E(ELEC)=-27023.322 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=57.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.984 E(kin)=11.263 temperature=0.631 | | Etotal =14.901 grad(E)=0.113 E(BOND)=21.414 E(ANGL)=8.935 | | E(DIHE)=4.429 E(IMPR)=5.736 E(VDW )=11.963 E(ELEC)=20.843 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19238.551 E(kin)=1360.082 temperature=76.187 | | Etotal =-20598.634 grad(E)=13.851 E(BOND)=1025.233 E(ANGL)=511.591 | | E(DIHE)=2818.631 E(IMPR)=130.910 E(VDW )=1795.952 E(ELEC)=-26946.291 | | E(HARM)=0.000 E(CDIH)=8.038 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.714 E(kin)=33.594 temperature=1.882 | | Etotal =109.411 grad(E)=0.380 E(BOND)=26.832 E(ANGL)=17.836 | | E(DIHE)=4.047 E(IMPR)=6.806 E(VDW )=41.526 E(ELEC)=110.980 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=3.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19291.956 E(kin)=1332.394 temperature=74.636 | | Etotal =-20624.349 grad(E)=13.705 E(BOND)=1051.820 E(ANGL)=510.920 | | E(DIHE)=2837.301 E(IMPR)=126.842 E(VDW )=1796.111 E(ELEC)=-27016.739 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=61.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19305.351 E(kin)=1335.026 temperature=74.783 | | Etotal =-20640.377 grad(E)=13.698 E(BOND)=1024.319 E(ANGL)=504.874 | | E(DIHE)=2834.877 E(IMPR)=129.324 E(VDW )=1795.728 E(ELEC)=-26992.180 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=54.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.143 E(kin)=7.797 temperature=0.437 | | Etotal =10.482 grad(E)=0.097 E(BOND)=19.877 E(ANGL)=8.569 | | E(DIHE)=3.281 E(IMPR)=3.040 E(VDW )=10.919 E(ELEC)=21.933 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=3.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19255.251 E(kin)=1353.818 temperature=75.836 | | Etotal =-20609.069 grad(E)=13.813 E(BOND)=1025.004 E(ANGL)=509.912 | | E(DIHE)=2822.693 E(IMPR)=130.513 E(VDW )=1795.896 E(ELEC)=-26957.763 | | E(HARM)=0.000 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=56.525 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.948 E(kin)=31.294 temperature=1.753 | | Etotal =96.604 grad(E)=0.339 E(BOND)=25.276 E(ANGL)=16.292 | | E(DIHE)=8.029 E(IMPR)=6.126 E(VDW )=36.375 E(ELEC)=98.755 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=3.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : -0.00221 -0.00927 -0.01304 ang. mom. [amu A/ps] : -15052.25540 -72521.32848 10584.42391 kin. ener. [Kcal/mol] : 0.09333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19733.537 E(kin)=890.812 temperature=49.900 | | Etotal =-20624.349 grad(E)=13.705 E(BOND)=1051.820 E(ANGL)=510.920 | | E(DIHE)=2837.301 E(IMPR)=126.842 E(VDW )=1796.111 E(ELEC)=-27016.739 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=61.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20219.313 E(kin)=919.530 temperature=51.509 | | Etotal =-21138.843 grad(E)=11.036 E(BOND)=912.667 E(ANGL)=406.911 | | E(DIHE)=2817.337 E(IMPR)=108.941 E(VDW )=1844.700 E(ELEC)=-27290.002 | | E(HARM)=0.000 E(CDIH)=8.518 E(NCS )=0.000 E(NOE )=52.085 | | 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)=-20051.366 E(kin)=951.901 temperature=53.322 | | Etotal =-21003.267 grad(E)=11.691 E(BOND)=934.604 E(ANGL)=430.413 | | E(DIHE)=2826.329 E(IMPR)=111.027 E(VDW )=1786.592 E(ELEC)=-27154.352 | | E(HARM)=0.000 E(CDIH)=7.713 E(NCS )=0.000 E(NOE )=54.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.098 E(kin)=38.658 temperature=2.166 | | Etotal =120.382 grad(E)=0.527 E(BOND)=28.943 E(ANGL)=24.129 | | E(DIHE)=6.204 E(IMPR)=2.949 E(VDW )=20.862 E(ELEC)=82.440 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=2.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20287.631 E(kin)=898.268 temperature=50.318 | | Etotal =-21185.899 grad(E)=10.870 E(BOND)=933.280 E(ANGL)=386.867 | | E(DIHE)=2816.934 E(IMPR)=102.545 E(VDW )=1921.078 E(ELEC)=-27407.053 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=54.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20257.623 E(kin)=900.472 temperature=50.441 | | Etotal =-21158.095 grad(E)=11.096 E(BOND)=914.796 E(ANGL)=410.774 | | E(DIHE)=2816.159 E(IMPR)=103.677 E(VDW )=1888.610 E(ELEC)=-27353.883 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=55.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.732 E(kin)=12.391 temperature=0.694 | | Etotal =22.030 grad(E)=0.206 E(BOND)=20.126 E(ANGL)=8.503 | | E(DIHE)=1.335 E(IMPR)=3.859 E(VDW )=13.753 E(ELEC)=33.066 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=2.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20154.495 E(kin)=926.186 temperature=51.882 | | Etotal =-21080.681 grad(E)=11.393 E(BOND)=924.700 E(ANGL)=420.594 | | E(DIHE)=2821.244 E(IMPR)=107.352 E(VDW )=1837.601 E(ELEC)=-27254.117 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=54.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.643 E(kin)=38.539 temperature=2.159 | | Etotal =116.110 grad(E)=0.499 E(BOND)=26.823 E(ANGL)=20.583 | | E(DIHE)=6.782 E(IMPR)=5.030 E(VDW )=53.982 E(ELEC)=117.890 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20291.301 E(kin)=905.755 temperature=50.737 | | Etotal =-21197.056 grad(E)=10.774 E(BOND)=922.379 E(ANGL)=399.713 | | E(DIHE)=2812.681 E(IMPR)=108.995 E(VDW )=1891.088 E(ELEC)=-27396.380 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=55.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20292.064 E(kin)=893.158 temperature=50.031 | | Etotal =-21185.222 grad(E)=10.987 E(BOND)=910.579 E(ANGL)=404.894 | | E(DIHE)=2813.250 E(IMPR)=107.014 E(VDW )=1911.650 E(ELEC)=-27396.503 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=55.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.400 E(kin)=9.586 temperature=0.537 | | Etotal =9.500 grad(E)=0.159 E(BOND)=18.702 E(ANGL)=7.221 | | E(DIHE)=1.733 E(IMPR)=4.068 E(VDW )=8.420 E(ELEC)=19.983 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=2.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20200.351 E(kin)=915.177 temperature=51.265 | | Etotal =-21115.528 grad(E)=11.258 E(BOND)=919.993 E(ANGL)=415.361 | | E(DIHE)=2818.579 E(IMPR)=107.239 E(VDW )=1862.284 E(ELEC)=-27301.579 | | E(HARM)=0.000 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=55.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.613 E(kin)=35.542 temperature=1.991 | | Etotal =106.988 grad(E)=0.459 E(BOND)=25.309 E(ANGL)=18.831 | | E(DIHE)=6.773 E(IMPR)=4.734 E(VDW )=56.435 E(ELEC)=117.914 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=2.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20252.581 E(kin)=867.862 temperature=48.614 | | Etotal =-21120.442 grad(E)=11.494 E(BOND)=946.681 E(ANGL)=431.800 | | E(DIHE)=2817.202 E(IMPR)=106.782 E(VDW )=1849.182 E(ELEC)=-27335.122 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=54.813 | | 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)=-20274.812 E(kin)=887.576 temperature=49.719 | | Etotal =-21162.388 grad(E)=11.047 E(BOND)=909.054 E(ANGL)=408.552 | | E(DIHE)=2816.248 E(IMPR)=106.819 E(VDW )=1859.945 E(ELEC)=-27326.142 | | E(HARM)=0.000 E(CDIH)=7.276 E(NCS )=0.000 E(NOE )=55.860 | | 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)=11.049 E(kin)=9.184 temperature=0.514 | | Etotal =15.146 grad(E)=0.151 E(BOND)=19.047 E(ANGL)=7.806 | | E(DIHE)=2.197 E(IMPR)=3.179 E(VDW )=18.337 E(ELEC)=27.762 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=2.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20218.966 E(kin)=908.277 temperature=50.878 | | Etotal =-21127.243 grad(E)=11.205 E(BOND)=917.258 E(ANGL)=413.658 | | E(DIHE)=2817.996 E(IMPR)=107.134 E(VDW )=1861.699 E(ELEC)=-27307.720 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=55.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.585 E(kin)=33.337 temperature=1.867 | | Etotal =95.152 grad(E)=0.415 E(BOND)=24.363 E(ANGL)=17.026 | | E(DIHE)=6.052 E(IMPR)=4.401 E(VDW )=49.737 E(ELEC)=103.603 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=2.342 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00885 -0.00146 -0.01118 ang. mom. [amu A/ps] : -21833.53074 -58024.46789 -43810.94898 kin. ener. [Kcal/mol] : 0.07359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20676.657 E(kin)=443.785 temperature=24.859 | | Etotal =-21120.442 grad(E)=11.494 E(BOND)=946.681 E(ANGL)=431.800 | | E(DIHE)=2817.202 E(IMPR)=106.782 E(VDW )=1849.182 E(ELEC)=-27335.122 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=54.813 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21175.591 E(kin)=465.944 temperature=26.100 | | Etotal =-21641.536 grad(E)=7.888 E(BOND)=821.977 E(ANGL)=317.434 | | E(DIHE)=2804.052 E(IMPR)=83.269 E(VDW )=1874.512 E(ELEC)=-27604.025 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=54.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20997.909 E(kin)=507.157 temperature=28.409 | | Etotal =-21505.066 grad(E)=8.631 E(BOND)=819.094 E(ANGL)=334.791 | | E(DIHE)=2810.985 E(IMPR)=89.311 E(VDW )=1826.564 E(ELEC)=-27448.409 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=55.326 | | 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)=151.178 E(kin)=35.707 temperature=2.000 | | Etotal =122.057 grad(E)=0.724 E(BOND)=24.989 E(ANGL)=22.570 | | E(DIHE)=3.971 E(IMPR)=4.202 E(VDW )=22.459 E(ELEC)=89.044 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=1.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21237.889 E(kin)=450.675 temperature=25.245 | | Etotal =-21688.564 grad(E)=7.506 E(BOND)=822.093 E(ANGL)=297.797 | | E(DIHE)=2809.884 E(IMPR)=82.256 E(VDW )=1983.983 E(ELEC)=-27744.081 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=53.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21214.446 E(kin)=453.381 temperature=25.397 | | Etotal =-21667.828 grad(E)=7.763 E(BOND)=803.899 E(ANGL)=311.604 | | E(DIHE)=2807.151 E(IMPR)=83.093 E(VDW )=1951.067 E(ELEC)=-27686.151 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=54.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.201 E(kin)=9.088 temperature=0.509 | | Etotal =16.864 grad(E)=0.245 E(BOND)=17.023 E(ANGL)=6.577 | | E(DIHE)=2.146 E(IMPR)=2.766 E(VDW )=32.625 E(ELEC)=52.452 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=1.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21106.178 E(kin)=480.269 temperature=26.903 | | Etotal =-21586.447 grad(E)=8.197 E(BOND)=811.497 E(ANGL)=323.197 | | E(DIHE)=2809.068 E(IMPR)=86.202 E(VDW )=1888.815 E(ELEC)=-27567.280 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=54.689 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.635 E(kin)=37.440 temperature=2.097 | | Etotal =119.222 grad(E)=0.693 E(BOND)=22.690 E(ANGL)=20.267 | | E(DIHE)=3.723 E(IMPR)=4.724 E(VDW )=68.262 E(ELEC)=139.536 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=1.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21233.447 E(kin)=455.151 temperature=25.496 | | Etotal =-21688.599 grad(E)=7.529 E(BOND)=806.449 E(ANGL)=306.556 | | E(DIHE)=2810.148 E(IMPR)=80.014 E(VDW )=1947.985 E(ELEC)=-27700.830 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=54.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21238.815 E(kin)=445.924 temperature=24.979 | | Etotal =-21684.740 grad(E)=7.673 E(BOND)=803.860 E(ANGL)=310.719 | | E(DIHE)=2809.254 E(IMPR)=80.025 E(VDW )=1969.863 E(ELEC)=-27719.229 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=54.556 | | 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)=2.844 E(kin)=5.903 temperature=0.331 | | Etotal =6.473 grad(E)=0.124 E(BOND)=14.512 E(ANGL)=4.409 | | E(DIHE)=1.711 E(IMPR)=1.781 E(VDW )=8.288 E(ELEC)=16.805 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=1.395 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21150.390 E(kin)=468.821 temperature=26.262 | | Etotal =-21619.211 grad(E)=8.022 E(BOND)=808.951 E(ANGL)=319.038 | | E(DIHE)=2809.130 E(IMPR)=84.143 E(VDW )=1915.831 E(ELEC)=-27617.930 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=54.645 | | 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)=139.441 E(kin)=34.760 temperature=1.947 | | Etotal =107.875 grad(E)=0.622 E(BOND)=20.649 E(ANGL)=17.745 | | E(DIHE)=3.197 E(IMPR)=4.941 E(VDW )=67.743 E(ELEC)=134.926 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=1.666 | | 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 792386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21198.356 E(kin)=435.176 temperature=24.377 | | Etotal =-21633.532 grad(E)=8.127 E(BOND)=827.300 E(ANGL)=318.503 | | E(DIHE)=2817.630 E(IMPR)=87.671 E(VDW )=1870.291 E(ELEC)=-27616.295 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=54.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21222.334 E(kin)=441.841 temperature=24.750 | | Etotal =-21664.175 grad(E)=7.751 E(BOND)=802.948 E(ANGL)=313.942 | | E(DIHE)=2815.826 E(IMPR)=81.542 E(VDW )=1899.291 E(ELEC)=-27638.285 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=54.286 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.631 E(kin)=5.320 temperature=0.298 | | Etotal =13.769 grad(E)=0.129 E(BOND)=14.910 E(ANGL)=5.801 | | E(DIHE)=1.572 E(IMPR)=2.206 E(VDW )=23.243 E(ELEC)=31.789 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=1.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21168.376 E(kin)=462.076 temperature=25.884 | | Etotal =-21630.452 grad(E)=7.954 E(BOND)=807.450 E(ANGL)=317.764 | | E(DIHE)=2810.804 E(IMPR)=83.493 E(VDW )=1911.696 E(ELEC)=-27623.018 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=54.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.826 E(kin)=32.399 temperature=1.815 | | Etotal =95.677 grad(E)=0.555 E(BOND)=19.548 E(ANGL)=15.794 | | E(DIHE)=4.086 E(IMPR)=4.560 E(VDW )=60.234 E(ELEC)=118.254 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=1.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.01056 -4.20565 6.07692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.532 grad(E)=8.127 E(BOND)=827.300 E(ANGL)=318.503 | | E(DIHE)=2817.630 E(IMPR)=87.671 E(VDW )=1870.291 E(ELEC)=-27616.295 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=54.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.536 grad(E)=7.884 E(BOND)=823.510 E(ANGL)=315.179 | | E(DIHE)=2817.590 E(IMPR)=86.861 E(VDW )=1870.201 E(ELEC)=-27616.207 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=54.738 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21702.574 grad(E)=5.862 E(BOND)=793.437 E(ANGL)=290.236 | | E(DIHE)=2817.271 E(IMPR)=81.402 E(VDW )=1869.465 E(ELEC)=-27615.419 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=54.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21768.577 grad(E)=4.787 E(BOND)=749.424 E(ANGL)=267.181 | | E(DIHE)=2816.805 E(IMPR)=82.573 E(VDW )=1868.190 E(ELEC)=-27613.406 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=54.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.280 grad(E)=7.736 E(BOND)=721.581 E(ANGL)=262.993 | | E(DIHE)=2816.457 E(IMPR)=99.745 E(VDW )=1866.462 E(ELEC)=-27610.476 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=54.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21796.008 grad(E)=4.078 E(BOND)=730.309 E(ANGL)=263.756 | | E(DIHE)=2816.563 E(IMPR)=77.116 E(VDW )=1867.119 E(ELEC)=-27611.689 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=54.886 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21825.386 grad(E)=2.479 E(BOND)=713.231 E(ANGL)=256.792 | | E(DIHE)=2816.379 E(IMPR)=71.563 E(VDW )=1865.686 E(ELEC)=-27610.101 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=54.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21833.976 grad(E)=2.943 E(BOND)=706.161 E(ANGL)=253.660 | | E(DIHE)=2816.310 E(IMPR)=72.658 E(VDW )=1864.560 E(ELEC)=-27608.671 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=55.058 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21842.094 grad(E)=4.519 E(BOND)=699.898 E(ANGL)=250.407 | | E(DIHE)=2816.036 E(IMPR)=77.133 E(VDW )=1862.067 E(ELEC)=-27608.747 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=55.042 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21846.419 grad(E)=2.626 E(BOND)=701.179 E(ANGL)=250.941 | | E(DIHE)=2816.097 E(IMPR)=69.941 E(VDW )=1862.952 E(ELEC)=-27608.716 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=55.043 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.903 grad(E)=2.126 E(BOND)=696.434 E(ANGL)=248.233 | | E(DIHE)=2815.906 E(IMPR)=68.768 E(VDW )=1861.106 E(ELEC)=-27610.214 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=54.959 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21859.811 grad(E)=2.721 E(BOND)=695.468 E(ANGL)=247.683 | | E(DIHE)=2815.861 E(IMPR)=70.661 E(VDW )=1860.489 E(ELEC)=-27610.741 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=54.934 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.012 grad(E)=1.851 E(BOND)=691.649 E(ANGL)=244.755 | | E(DIHE)=2815.623 E(IMPR)=66.844 E(VDW )=1857.580 E(ELEC)=-27614.972 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=54.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.698 grad(E)=2.452 E(BOND)=691.935 E(ANGL)=244.516 | | E(DIHE)=2815.557 E(IMPR)=68.096 E(VDW )=1856.128 E(ELEC)=-27617.327 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=54.758 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21891.716 grad(E)=3.526 E(BOND)=691.278 E(ANGL)=241.522 | | E(DIHE)=2815.398 E(IMPR)=73.076 E(VDW )=1852.393 E(ELEC)=-27626.061 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=54.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-21893.265 grad(E)=2.530 E(BOND)=690.562 E(ANGL)=241.759 | | E(DIHE)=2815.422 E(IMPR)=68.939 E(VDW )=1853.279 E(ELEC)=-27623.803 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=54.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21908.846 grad(E)=2.015 E(BOND)=691.317 E(ANGL)=239.204 | | E(DIHE)=2815.288 E(IMPR)=66.731 E(VDW )=1850.886 E(ELEC)=-27633.056 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=54.633 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21909.799 grad(E)=2.531 E(BOND)=692.725 E(ANGL)=239.093 | | E(DIHE)=2815.275 E(IMPR)=67.950 E(VDW )=1850.250 E(ELEC)=-27635.967 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=54.618 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21926.392 grad(E)=2.978 E(BOND)=695.545 E(ANGL)=237.619 | | E(DIHE)=2815.578 E(IMPR)=69.396 E(VDW )=1847.720 E(ELEC)=-27652.603 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=54.413 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21926.393 grad(E)=2.991 E(BOND)=695.571 E(ANGL)=237.626 | | E(DIHE)=2815.579 E(IMPR)=69.439 E(VDW )=1847.712 E(ELEC)=-27652.671 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=54.413 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21936.110 grad(E)=3.528 E(BOND)=702.325 E(ANGL)=238.252 | | E(DIHE)=2815.746 E(IMPR)=72.319 E(VDW )=1846.151 E(ELEC)=-27670.735 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=54.204 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21938.127 grad(E)=2.335 E(BOND)=699.391 E(ANGL)=237.535 | | E(DIHE)=2815.679 E(IMPR)=68.274 E(VDW )=1846.479 E(ELEC)=-27665.449 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=54.259 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21948.540 grad(E)=1.448 E(BOND)=700.819 E(ANGL)=235.542 | | E(DIHE)=2815.358 E(IMPR)=66.730 E(VDW )=1845.860 E(ELEC)=-27672.679 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=54.174 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21951.267 grad(E)=1.805 E(BOND)=704.128 E(ANGL)=234.798 | | E(DIHE)=2815.126 E(IMPR)=68.089 E(VDW )=1845.550 E(ELEC)=-27678.723 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=54.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21957.538 grad(E)=2.311 E(BOND)=704.930 E(ANGL)=233.320 | | E(DIHE)=2815.044 E(IMPR)=68.244 E(VDW )=1845.151 E(ELEC)=-27684.047 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=54.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21957.804 grad(E)=1.899 E(BOND)=704.501 E(ANGL)=233.396 | | E(DIHE)=2815.051 E(IMPR)=67.407 E(VDW )=1845.193 E(ELEC)=-27683.155 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=54.037 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21964.131 grad(E)=1.871 E(BOND)=703.726 E(ANGL)=232.705 | | E(DIHE)=2815.049 E(IMPR)=66.463 E(VDW )=1844.848 E(ELEC)=-27686.633 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=53.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21964.138 grad(E)=1.813 E(BOND)=703.711 E(ANGL)=232.703 | | E(DIHE)=2815.048 E(IMPR)=66.359 E(VDW )=1844.855 E(ELEC)=-27686.526 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=53.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21972.835 grad(E)=1.267 E(BOND)=701.549 E(ANGL)=231.976 | | E(DIHE)=2814.708 E(IMPR)=64.848 E(VDW )=1844.597 E(ELEC)=-27689.959 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=53.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21975.845 grad(E)=1.771 E(BOND)=701.128 E(ANGL)=232.526 | | E(DIHE)=2814.416 E(IMPR)=65.749 E(VDW )=1844.582 E(ELEC)=-27693.483 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=53.635 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21985.459 grad(E)=1.907 E(BOND)=698.566 E(ANGL)=232.960 | | E(DIHE)=2814.084 E(IMPR)=66.156 E(VDW )=1844.916 E(ELEC)=-27701.241 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=53.431 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21985.650 grad(E)=1.659 E(BOND)=698.408 E(ANGL)=232.655 | | E(DIHE)=2814.114 E(IMPR)=65.540 E(VDW )=1844.823 E(ELEC)=-27700.292 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=53.452 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21985.561 grad(E)=3.636 E(BOND)=695.956 E(ANGL)=232.258 | | E(DIHE)=2814.065 E(IMPR)=71.657 E(VDW )=1845.993 E(ELEC)=-27704.632 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=53.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-21989.927 grad(E)=1.606 E(BOND)=696.477 E(ANGL)=232.021 | | E(DIHE)=2814.077 E(IMPR)=65.512 E(VDW )=1845.330 E(ELEC)=-27702.452 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=53.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21994.843 grad(E)=1.243 E(BOND)=694.287 E(ANGL)=230.919 | | E(DIHE)=2814.147 E(IMPR)=65.028 E(VDW )=1846.029 E(ELEC)=-27704.345 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=53.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21995.107 grad(E)=1.535 E(BOND)=693.942 E(ANGL)=230.780 | | E(DIHE)=2814.175 E(IMPR)=65.538 E(VDW )=1846.258 E(ELEC)=-27704.894 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=53.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22000.152 grad(E)=1.672 E(BOND)=693.026 E(ANGL)=229.516 | | E(DIHE)=2814.233 E(IMPR)=66.040 E(VDW )=1847.167 E(ELEC)=-27709.156 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=53.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22000.175 grad(E)=1.788 E(BOND)=693.016 E(ANGL)=229.468 | | E(DIHE)=2814.239 E(IMPR)=66.304 E(VDW )=1847.239 E(ELEC)=-27709.458 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=53.363 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-22006.870 grad(E)=1.153 E(BOND)=693.723 E(ANGL)=228.907 | | E(DIHE)=2814.088 E(IMPR)=64.978 E(VDW )=1848.655 E(ELEC)=-27716.186 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=53.287 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-22007.638 grad(E)=1.470 E(BOND)=694.781 E(ANGL)=229.106 | | E(DIHE)=2814.038 E(IMPR)=65.421 E(VDW )=1849.410 E(ELEC)=-27719.351 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=53.257 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-22012.979 grad(E)=1.623 E(BOND)=696.181 E(ANGL)=229.185 | | E(DIHE)=2813.744 E(IMPR)=65.190 E(VDW )=1851.400 E(ELEC)=-27727.762 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=53.193 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22012.996 grad(E)=1.718 E(BOND)=696.329 E(ANGL)=229.232 | | E(DIHE)=2813.731 E(IMPR)=65.359 E(VDW )=1851.528 E(ELEC)=-27728.265 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=53.189 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22018.103 grad(E)=1.559 E(BOND)=698.285 E(ANGL)=229.340 | | E(DIHE)=2813.558 E(IMPR)=64.703 E(VDW )=1853.944 E(ELEC)=-27737.110 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=53.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22018.114 grad(E)=1.488 E(BOND)=698.146 E(ANGL)=229.302 | | E(DIHE)=2813.564 E(IMPR)=64.588 E(VDW )=1853.829 E(ELEC)=-27736.716 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=53.153 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22023.048 grad(E)=1.052 E(BOND)=698.764 E(ANGL)=228.569 | | E(DIHE)=2813.441 E(IMPR)=63.784 E(VDW )=1855.658 E(ELEC)=-27742.283 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=53.134 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-22023.483 grad(E)=1.345 E(BOND)=699.404 E(ANGL)=228.515 | | E(DIHE)=2813.417 E(IMPR)=64.268 E(VDW )=1856.432 E(ELEC)=-27744.487 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=53.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-22027.866 grad(E)=1.481 E(BOND)=700.525 E(ANGL)=227.787 | | E(DIHE)=2813.122 E(IMPR)=63.841 E(VDW )=1858.646 E(ELEC)=-27750.598 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=53.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22027.866 grad(E)=1.477 E(BOND)=700.518 E(ANGL)=227.787 | | E(DIHE)=2813.122 E(IMPR)=63.836 E(VDW )=1858.640 E(ELEC)=-27750.582 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=53.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22030.219 grad(E)=1.936 E(BOND)=701.898 E(ANGL)=227.876 | | E(DIHE)=2812.774 E(IMPR)=64.522 E(VDW )=1861.134 E(ELEC)=-27757.230 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=53.015 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-22030.862 grad(E)=1.239 E(BOND)=701.233 E(ANGL)=227.704 | | E(DIHE)=2812.876 E(IMPR)=63.334 E(VDW )=1860.318 E(ELEC)=-27755.131 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=53.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22034.127 grad(E)=0.890 E(BOND)=700.988 E(ANGL)=227.554 | | E(DIHE)=2812.661 E(IMPR)=62.902 E(VDW )=1861.655 E(ELEC)=-27758.748 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=52.984 | | 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= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-22035.494 grad(E)=1.276 E(BOND)=701.514 E(ANGL)=227.912 | | E(DIHE)=2812.440 E(IMPR)=63.393 E(VDW )=1863.323 E(ELEC)=-27763.032 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=52.933 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-22038.074 grad(E)=2.178 E(BOND)=700.751 E(ANGL)=227.884 | | E(DIHE)=2812.267 E(IMPR)=65.329 E(VDW )=1866.434 E(ELEC)=-27769.495 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=52.806 | | 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= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-22038.704 grad(E)=1.458 E(BOND)=700.753 E(ANGL)=227.739 | | E(DIHE)=2812.313 E(IMPR)=63.749 E(VDW )=1865.447 E(ELEC)=-27767.516 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=52.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22042.703 grad(E)=0.904 E(BOND)=699.432 E(ANGL)=227.117 | | E(DIHE)=2812.181 E(IMPR)=63.310 E(VDW )=1867.687 E(ELEC)=-27770.971 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=52.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-22042.960 grad(E)=1.099 E(BOND)=699.305 E(ANGL)=227.119 | | E(DIHE)=2812.149 E(IMPR)=63.644 E(VDW )=1868.449 E(ELEC)=-27772.092 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=52.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22046.117 grad(E)=0.772 E(BOND)=698.021 E(ANGL)=226.224 | | E(DIHE)=2811.911 E(IMPR)=63.243 E(VDW )=1870.392 E(ELEC)=-27774.314 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=52.584 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22046.434 grad(E)=1.000 E(BOND)=697.767 E(ANGL)=226.017 | | E(DIHE)=2811.819 E(IMPR)=63.584 E(VDW )=1871.260 E(ELEC)=-27775.270 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=52.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22048.605 grad(E)=1.515 E(BOND)=697.393 E(ANGL)=225.985 | | E(DIHE)=2811.755 E(IMPR)=63.767 E(VDW )=1873.872 E(ELEC)=-27779.866 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=52.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-22048.742 grad(E)=1.203 E(BOND)=697.336 E(ANGL)=225.914 | | E(DIHE)=2811.765 E(IMPR)=63.394 E(VDW )=1873.350 E(ELEC)=-27778.967 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=52.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22050.723 grad(E)=1.137 E(BOND)=697.633 E(ANGL)=226.190 | | E(DIHE)=2811.800 E(IMPR)=63.154 E(VDW )=1875.682 E(ELEC)=-27783.680 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=52.473 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22050.763 grad(E)=0.985 E(BOND)=697.547 E(ANGL)=226.125 | | E(DIHE)=2811.794 E(IMPR)=62.985 E(VDW )=1875.388 E(ELEC)=-27783.096 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=52.473 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22052.958 grad(E)=0.718 E(BOND)=697.577 E(ANGL)=225.956 | | E(DIHE)=2811.770 E(IMPR)=62.708 E(VDW )=1876.870 E(ELEC)=-27786.271 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=52.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0003 ----------------------- | Etotal =-22054.316 grad(E)=0.994 E(BOND)=698.413 E(ANGL)=226.206 | | E(DIHE)=2811.753 E(IMPR)=63.013 E(VDW )=1879.345 E(ELEC)=-27791.406 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=52.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-22056.321 grad(E)=1.814 E(BOND)=699.282 E(ANGL)=225.535 | | E(DIHE)=2811.367 E(IMPR)=64.294 E(VDW )=1883.550 E(ELEC)=-27798.753 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=52.681 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-22056.791 grad(E)=1.227 E(BOND)=698.784 E(ANGL)=225.582 | | E(DIHE)=2811.476 E(IMPR)=63.264 E(VDW )=1882.246 E(ELEC)=-27796.526 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=52.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22059.119 grad(E)=0.945 E(BOND)=699.614 E(ANGL)=225.206 | | E(DIHE)=2811.196 E(IMPR)=62.782 E(VDW )=1885.218 E(ELEC)=-27801.581 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=52.684 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22059.127 grad(E)=0.890 E(BOND)=699.534 E(ANGL)=225.205 | | E(DIHE)=2811.211 E(IMPR)=62.732 E(VDW )=1885.048 E(ELEC)=-27801.298 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=52.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22060.982 grad(E)=0.666 E(BOND)=699.651 E(ANGL)=225.121 | | E(DIHE)=2811.125 E(IMPR)=62.446 E(VDW )=1886.603 E(ELEC)=-27804.313 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=52.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-22061.632 grad(E)=0.995 E(BOND)=700.161 E(ANGL)=225.268 | | E(DIHE)=2811.051 E(IMPR)=62.728 E(VDW )=1888.255 E(ELEC)=-27807.440 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=52.674 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22063.509 grad(E)=1.257 E(BOND)=701.357 E(ANGL)=225.904 | | E(DIHE)=2810.915 E(IMPR)=62.786 E(VDW )=1891.551 E(ELEC)=-27814.346 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=52.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-22063.635 grad(E)=0.985 E(BOND)=701.018 E(ANGL)=225.712 | | E(DIHE)=2810.938 E(IMPR)=62.455 E(VDW )=1890.877 E(ELEC)=-27812.961 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=52.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22065.821 grad(E)=0.879 E(BOND)=701.576 E(ANGL)=225.878 | | E(DIHE)=2810.836 E(IMPR)=62.294 E(VDW )=1893.309 E(ELEC)=-27818.118 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=52.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22065.849 grad(E)=0.982 E(BOND)=701.708 E(ANGL)=225.937 | | E(DIHE)=2810.826 E(IMPR)=62.407 E(VDW )=1893.622 E(ELEC)=-27818.764 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=52.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-22067.478 grad(E)=1.318 E(BOND)=701.506 E(ANGL)=225.581 | | E(DIHE)=2810.604 E(IMPR)=62.941 E(VDW )=1896.428 E(ELEC)=-27823.056 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=52.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-22067.594 grad(E)=1.028 E(BOND)=701.464 E(ANGL)=225.599 | | E(DIHE)=2810.645 E(IMPR)=62.539 E(VDW )=1895.842 E(ELEC)=-27822.178 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=52.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22069.461 grad(E)=0.817 E(BOND)=700.666 E(ANGL)=224.934 | | E(DIHE)=2810.526 E(IMPR)=62.583 E(VDW )=1898.248 E(ELEC)=-27824.921 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=52.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22069.471 grad(E)=0.876 E(BOND)=700.633 E(ANGL)=224.901 | | E(DIHE)=2810.519 E(IMPR)=62.668 E(VDW )=1898.433 E(ELEC)=-27825.129 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=52.869 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22071.382 grad(E)=0.582 E(BOND)=699.903 E(ANGL)=224.505 | | E(DIHE)=2810.625 E(IMPR)=62.396 E(VDW )=1900.405 E(ELEC)=-27827.657 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=52.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-22071.756 grad(E)=0.775 E(BOND)=699.713 E(ANGL)=224.413 | | E(DIHE)=2810.717 E(IMPR)=62.585 E(VDW )=1901.777 E(ELEC)=-27829.373 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=52.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-22073.710 grad(E)=0.815 E(BOND)=699.805 E(ANGL)=224.588 | | E(DIHE)=2810.699 E(IMPR)=62.434 E(VDW )=1904.449 E(ELEC)=-27834.109 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=52.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22073.727 grad(E)=0.893 E(BOND)=699.870 E(ANGL)=224.643 | | E(DIHE)=2810.699 E(IMPR)=62.497 E(VDW )=1904.724 E(ELEC)=-27834.586 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=52.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-22074.109 grad(E)=1.650 E(BOND)=700.143 E(ANGL)=225.083 | | E(DIHE)=2810.652 E(IMPR)=63.215 E(VDW )=1907.809 E(ELEC)=-27839.449 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=52.856 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-22074.818 grad(E)=0.822 E(BOND)=699.904 E(ANGL)=224.803 | | E(DIHE)=2810.670 E(IMPR)=62.239 E(VDW )=1906.417 E(ELEC)=-27837.281 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=52.875 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22076.192 grad(E)=0.572 E(BOND)=699.535 E(ANGL)=224.684 | | E(DIHE)=2810.605 E(IMPR)=61.885 E(VDW )=1907.883 E(ELEC)=-27839.172 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=52.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-22076.620 grad(E)=0.796 E(BOND)=699.447 E(ANGL)=224.751 | | E(DIHE)=2810.551 E(IMPR)=61.935 E(VDW )=1909.300 E(ELEC)=-27840.965 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=52.808 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-22078.100 grad(E)=1.098 E(BOND)=699.494 E(ANGL)=224.371 | | E(DIHE)=2810.263 E(IMPR)=62.215 E(VDW )=1912.135 E(ELEC)=-27844.824 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=52.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22078.124 grad(E)=0.971 E(BOND)=699.451 E(ANGL)=224.387 | | E(DIHE)=2810.294 E(IMPR)=62.066 E(VDW )=1911.813 E(ELEC)=-27844.394 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=52.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22079.631 grad(E)=0.775 E(BOND)=700.175 E(ANGL)=224.048 | | E(DIHE)=2810.051 E(IMPR)=62.065 E(VDW )=1914.384 E(ELEC)=-27848.550 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=52.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22079.631 grad(E)=0.777 E(BOND)=700.177 E(ANGL)=224.048 | | E(DIHE)=2810.050 E(IMPR)=62.068 E(VDW )=1914.390 E(ELEC)=-27848.560 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=52.797 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22081.027 grad(E)=0.526 E(BOND)=701.043 E(ANGL)=223.761 | | E(DIHE)=2809.949 E(IMPR)=61.918 E(VDW )=1916.086 E(ELEC)=-27852.036 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=52.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-22081.376 grad(E)=0.715 E(BOND)=701.965 E(ANGL)=223.687 | | E(DIHE)=2809.876 E(IMPR)=62.151 E(VDW )=1917.482 E(ELEC)=-27854.843 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=52.870 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22082.929 grad(E)=0.771 E(BOND)=703.070 E(ANGL)=223.683 | | E(DIHE)=2809.700 E(IMPR)=61.962 E(VDW )=1920.116 E(ELEC)=-27859.943 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=52.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22082.932 grad(E)=0.811 E(BOND)=703.153 E(ANGL)=223.695 | | E(DIHE)=2809.691 E(IMPR)=61.988 E(VDW )=1920.256 E(ELEC)=-27860.208 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=52.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-22083.799 grad(E)=1.159 E(BOND)=703.658 E(ANGL)=223.783 | | E(DIHE)=2809.521 E(IMPR)=62.106 E(VDW )=1923.022 E(ELEC)=-27864.484 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=53.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-22084.011 grad(E)=0.764 E(BOND)=703.424 E(ANGL)=223.699 | | E(DIHE)=2809.571 E(IMPR)=61.744 E(VDW )=1922.163 E(ELEC)=-27863.173 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=53.011 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22085.402 grad(E)=0.540 E(BOND)=703.076 E(ANGL)=223.529 | | E(DIHE)=2809.500 E(IMPR)=61.373 E(VDW )=1923.830 E(ELEC)=-27865.261 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=53.046 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-22085.750 grad(E)=0.756 E(BOND)=703.028 E(ANGL)=223.562 | | E(DIHE)=2809.451 E(IMPR)=61.395 E(VDW )=1925.201 E(ELEC)=-27866.943 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=53.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-22086.842 grad(E)=1.217 E(BOND)=703.020 E(ANGL)=223.580 | | E(DIHE)=2809.291 E(IMPR)=61.887 E(VDW )=1928.179 E(ELEC)=-27871.334 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=53.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-22087.002 grad(E)=0.874 E(BOND)=702.933 E(ANGL)=223.521 | | E(DIHE)=2809.330 E(IMPR)=61.472 E(VDW )=1927.385 E(ELEC)=-27870.180 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=53.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22088.308 grad(E)=0.709 E(BOND)=703.064 E(ANGL)=223.674 | | E(DIHE)=2809.197 E(IMPR)=61.445 E(VDW )=1929.526 E(ELEC)=-27873.753 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=53.107 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22088.311 grad(E)=0.740 E(BOND)=703.083 E(ANGL)=223.690 | | E(DIHE)=2809.192 E(IMPR)=61.475 E(VDW )=1929.624 E(ELEC)=-27873.914 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=53.107 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22089.383 grad(E)=0.677 E(BOND)=702.764 E(ANGL)=223.853 | | E(DIHE)=2809.030 E(IMPR)=61.501 E(VDW )=1931.279 E(ELEC)=-27876.339 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=53.074 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22089.406 grad(E)=0.780 E(BOND)=702.743 E(ANGL)=223.900 | | E(DIHE)=2809.005 E(IMPR)=61.604 E(VDW )=1931.560 E(ELEC)=-27876.745 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=53.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22090.579 grad(E)=0.605 E(BOND)=702.081 E(ANGL)=223.981 | | E(DIHE)=2808.806 E(IMPR)=61.464 E(VDW )=1933.601 E(ELEC)=-27879.015 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=53.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22090.585 grad(E)=0.649 E(BOND)=702.052 E(ANGL)=224.001 | | E(DIHE)=2808.792 E(IMPR)=61.498 E(VDW )=1933.761 E(ELEC)=-27879.189 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=53.027 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22091.682 grad(E)=0.502 E(BOND)=701.578 E(ANGL)=223.599 | | E(DIHE)=2808.743 E(IMPR)=61.411 E(VDW )=1935.272 E(ELEC)=-27880.768 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=53.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22091.827 grad(E)=0.685 E(BOND)=701.445 E(ANGL)=223.467 | | E(DIHE)=2808.727 E(IMPR)=61.573 E(VDW )=1936.068 E(ELEC)=-27881.586 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=53.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-22092.885 grad(E)=0.903 E(BOND)=701.644 E(ANGL)=223.120 | | E(DIHE)=2808.674 E(IMPR)=61.718 E(VDW )=1938.491 E(ELEC)=-27885.092 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=53.145 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22092.909 grad(E)=0.781 E(BOND)=701.584 E(ANGL)=223.141 | | E(DIHE)=2808.679 E(IMPR)=61.605 E(VDW )=1938.174 E(ELEC)=-27884.638 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=53.132 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22093.912 grad(E)=0.719 E(BOND)=702.146 E(ANGL)=223.059 | | E(DIHE)=2808.552 E(IMPR)=61.704 E(VDW )=1940.353 E(ELEC)=-27888.378 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=53.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22093.917 grad(E)=0.669 E(BOND)=702.094 E(ANGL)=223.055 | | E(DIHE)=2808.560 E(IMPR)=61.652 E(VDW )=1940.205 E(ELEC)=-27888.127 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=53.241 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22095.004 grad(E)=0.480 E(BOND)=702.449 E(ANGL)=223.116 | | E(DIHE)=2808.447 E(IMPR)=61.489 E(VDW )=1941.715 E(ELEC)=-27890.931 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=53.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-22095.307 grad(E)=0.684 E(BOND)=702.964 E(ANGL)=223.306 | | E(DIHE)=2808.358 E(IMPR)=61.608 E(VDW )=1943.057 E(ELEC)=-27893.384 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=53.397 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-22095.747 grad(E)=1.399 E(BOND)=703.641 E(ANGL)=223.167 | | E(DIHE)=2808.256 E(IMPR)=62.366 E(VDW )=1945.803 E(ELEC)=-27897.868 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=53.549 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-22096.133 grad(E)=0.783 E(BOND)=703.283 E(ANGL)=223.164 | | E(DIHE)=2808.295 E(IMPR)=61.657 E(VDW )=1944.680 E(ELEC)=-27896.052 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=53.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-22097.207 grad(E)=0.477 E(BOND)=703.543 E(ANGL)=222.846 | | E(DIHE)=2808.227 E(IMPR)=61.410 E(VDW )=1946.289 E(ELEC)=-27898.437 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=53.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22097.314 grad(E)=0.590 E(BOND)=703.761 E(ANGL)=222.777 | | E(DIHE)=2808.202 E(IMPR)=61.462 E(VDW )=1946.989 E(ELEC)=-27899.459 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=53.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22098.336 grad(E)=0.425 E(BOND)=703.812 E(ANGL)=222.785 | | E(DIHE)=2808.104 E(IMPR)=61.164 E(VDW )=1948.287 E(ELEC)=-27901.500 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=53.581 | | 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= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-22098.711 grad(E)=0.613 E(BOND)=704.139 E(ANGL)=222.948 | | E(DIHE)=2808.009 E(IMPR)=61.078 E(VDW )=1949.699 E(ELEC)=-27903.681 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=53.577 | | 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= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-22099.857 grad(E)=0.842 E(BOND)=704.991 E(ANGL)=223.579 | | E(DIHE)=2807.919 E(IMPR)=61.249 E(VDW )=1952.330 E(ELEC)=-27908.834 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=53.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22099.895 grad(E)=0.709 E(BOND)=704.808 E(ANGL)=223.448 | | E(DIHE)=2807.929 E(IMPR)=61.118 E(VDW )=1951.928 E(ELEC)=-27908.059 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=53.453 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-22100.537 grad(E)=1.126 E(BOND)=705.182 E(ANGL)=223.674 | | E(DIHE)=2807.808 E(IMPR)=61.808 E(VDW )=1954.178 E(ELEC)=-27911.880 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=53.300 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-22100.707 grad(E)=0.739 E(BOND)=705.006 E(ANGL)=223.562 | | E(DIHE)=2807.844 E(IMPR)=61.334 E(VDW )=1953.466 E(ELEC)=-27910.684 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=53.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22101.736 grad(E)=0.475 E(BOND)=704.735 E(ANGL)=223.449 | | E(DIHE)=2807.716 E(IMPR)=61.294 E(VDW )=1955.069 E(ELEC)=-27912.629 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=53.241 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22101.815 grad(E)=0.590 E(BOND)=704.711 E(ANGL)=223.458 | | E(DIHE)=2807.674 E(IMPR)=61.434 E(VDW )=1955.661 E(ELEC)=-27913.335 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=53.202 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22102.666 grad(E)=0.562 E(BOND)=703.845 E(ANGL)=223.301 | | E(DIHE)=2807.591 E(IMPR)=61.297 E(VDW )=1957.094 E(ELEC)=-27914.355 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=53.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-22102.704 grad(E)=0.691 E(BOND)=703.667 E(ANGL)=223.291 | | E(DIHE)=2807.571 E(IMPR)=61.357 E(VDW )=1957.470 E(ELEC)=-27914.619 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=53.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22103.432 grad(E)=0.698 E(BOND)=702.973 E(ANGL)=223.440 | | E(DIHE)=2807.500 E(IMPR)=61.157 E(VDW )=1959.291 E(ELEC)=-27916.323 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=53.018 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22103.456 grad(E)=0.581 E(BOND)=703.051 E(ANGL)=223.401 | | E(DIHE)=2807.510 E(IMPR)=61.101 E(VDW )=1959.009 E(ELEC)=-27916.063 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=53.031 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22104.254 grad(E)=0.414 E(BOND)=703.076 E(ANGL)=223.615 | | E(DIHE)=2807.457 E(IMPR)=60.923 E(VDW )=1960.104 E(ELEC)=-27917.898 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=52.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-22104.530 grad(E)=0.586 E(BOND)=703.289 E(ANGL)=223.958 | | E(DIHE)=2807.410 E(IMPR)=60.931 E(VDW )=1961.243 E(ELEC)=-27919.779 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=52.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-22105.186 grad(E)=0.933 E(BOND)=703.846 E(ANGL)=224.101 | | E(DIHE)=2807.248 E(IMPR)=61.140 E(VDW )=1963.557 E(ELEC)=-27923.497 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=52.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-22105.303 grad(E)=0.651 E(BOND)=703.632 E(ANGL)=224.025 | | E(DIHE)=2807.292 E(IMPR)=60.888 E(VDW )=1962.905 E(ELEC)=-27922.459 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=52.933 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22106.158 grad(E)=0.531 E(BOND)=703.862 E(ANGL)=223.723 | | E(DIHE)=2807.283 E(IMPR)=60.780 E(VDW )=1964.568 E(ELEC)=-27924.829 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=52.941 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22106.168 grad(E)=0.589 E(BOND)=703.913 E(ANGL)=223.702 | | E(DIHE)=2807.283 E(IMPR)=60.814 E(VDW )=1964.768 E(ELEC)=-27925.111 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=52.943 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22106.976 grad(E)=0.548 E(BOND)=704.012 E(ANGL)=223.240 | | E(DIHE)=2807.365 E(IMPR)=60.843 E(VDW )=1966.314 E(ELEC)=-27927.150 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=52.934 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22106.992 grad(E)=0.631 E(BOND)=704.055 E(ANGL)=223.182 | | E(DIHE)=2807.380 E(IMPR)=60.913 E(VDW )=1966.572 E(ELEC)=-27927.487 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=52.933 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22107.688 grad(E)=0.704 E(BOND)=704.494 E(ANGL)=222.824 | | E(DIHE)=2807.352 E(IMPR)=61.156 E(VDW )=1968.449 E(ELEC)=-27930.240 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=52.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22107.706 grad(E)=0.604 E(BOND)=704.413 E(ANGL)=222.858 | | E(DIHE)=2807.355 E(IMPR)=61.055 E(VDW )=1968.196 E(ELEC)=-27929.872 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=52.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22108.491 grad(E)=0.484 E(BOND)=705.027 E(ANGL)=222.819 | | E(DIHE)=2807.275 E(IMPR)=61.078 E(VDW )=1969.646 E(ELEC)=-27932.568 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=52.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22108.526 grad(E)=0.588 E(BOND)=705.229 E(ANGL)=222.838 | | E(DIHE)=2807.257 E(IMPR)=61.172 E(VDW )=1970.026 E(ELEC)=-27933.267 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=52.839 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-22109.087 grad(E)=0.807 E(BOND)=705.960 E(ANGL)=223.051 | | E(DIHE)=2807.303 E(IMPR)=61.284 E(VDW )=1971.741 E(ELEC)=-27936.699 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=52.798 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-22109.134 grad(E)=0.619 E(BOND)=705.770 E(ANGL)=222.985 | | E(DIHE)=2807.292 E(IMPR)=61.151 E(VDW )=1971.367 E(ELEC)=-27935.956 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=52.807 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22109.904 grad(E)=0.409 E(BOND)=705.979 E(ANGL)=223.133 | | E(DIHE)=2807.359 E(IMPR)=60.954 E(VDW )=1972.638 E(ELEC)=-27938.279 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=52.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22109.962 grad(E)=0.511 E(BOND)=706.119 E(ANGL)=223.226 | | E(DIHE)=2807.386 E(IMPR)=60.987 E(VDW )=1973.103 E(ELEC)=-27939.118 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=52.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22110.732 grad(E)=0.376 E(BOND)=705.776 E(ANGL)=223.081 | | E(DIHE)=2807.253 E(IMPR)=61.078 E(VDW )=1974.136 E(ELEC)=-27940.354 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=52.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22110.861 grad(E)=0.512 E(BOND)=705.681 E(ANGL)=223.066 | | E(DIHE)=2807.178 E(IMPR)=61.252 E(VDW )=1974.767 E(ELEC)=-27941.097 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=52.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-22111.452 grad(E)=0.901 E(BOND)=705.361 E(ANGL)=222.948 | | E(DIHE)=2806.977 E(IMPR)=61.806 E(VDW )=1976.309 E(ELEC)=-27943.137 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=52.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-22111.531 grad(E)=0.659 E(BOND)=705.391 E(ANGL)=222.945 | | E(DIHE)=2807.026 E(IMPR)=61.532 E(VDW )=1975.913 E(ELEC)=-27942.620 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=52.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22112.123 grad(E)=0.575 E(BOND)=705.306 E(ANGL)=223.032 | | E(DIHE)=2806.919 E(IMPR)=61.623 E(VDW )=1977.055 E(ELEC)=-27944.384 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=52.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22112.131 grad(E)=0.512 E(BOND)=705.301 E(ANGL)=223.014 | | E(DIHE)=2806.930 E(IMPR)=61.571 E(VDW )=1976.937 E(ELEC)=-27944.204 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=52.825 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22112.693 grad(E)=0.363 E(BOND)=705.210 E(ANGL)=223.094 | | E(DIHE)=2806.904 E(IMPR)=61.513 E(VDW )=1977.525 E(ELEC)=-27945.294 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=52.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-22112.953 grad(E)=0.503 E(BOND)=705.248 E(ANGL)=223.290 | | E(DIHE)=2806.880 E(IMPR)=61.622 E(VDW )=1978.289 E(ELEC)=-27946.688 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=52.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-22113.478 grad(E)=0.818 E(BOND)=705.028 E(ANGL)=223.327 | | E(DIHE)=2806.821 E(IMPR)=61.594 E(VDW )=1979.496 E(ELEC)=-27948.273 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=52.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22113.547 grad(E)=0.598 E(BOND)=705.041 E(ANGL)=223.290 | | E(DIHE)=2806.834 E(IMPR)=61.479 E(VDW )=1979.187 E(ELEC)=-27947.873 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=52.859 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22114.145 grad(E)=0.495 E(BOND)=704.873 E(ANGL)=223.222 | | E(DIHE)=2806.753 E(IMPR)=61.254 E(VDW )=1980.010 E(ELEC)=-27948.837 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22114.145 grad(E)=0.498 E(BOND)=704.873 E(ANGL)=223.222 | | E(DIHE)=2806.753 E(IMPR)=61.255 E(VDW )=1980.015 E(ELEC)=-27948.843 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22114.751 grad(E)=0.349 E(BOND)=704.815 E(ANGL)=223.265 | | E(DIHE)=2806.672 E(IMPR)=61.108 E(VDW )=1980.539 E(ELEC)=-27949.741 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=52.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-22114.912 grad(E)=0.485 E(BOND)=704.881 E(ANGL)=223.368 | | E(DIHE)=2806.611 E(IMPR)=61.121 E(VDW )=1980.990 E(ELEC)=-27950.497 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=52.855 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-22115.598 grad(E)=0.583 E(BOND)=705.370 E(ANGL)=223.562 | | E(DIHE)=2806.516 E(IMPR)=61.494 E(VDW )=1981.888 E(ELEC)=-27952.950 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=52.856 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22115.601 grad(E)=0.550 E(BOND)=705.332 E(ANGL)=223.545 | | E(DIHE)=2806.521 E(IMPR)=61.455 E(VDW )=1981.838 E(ELEC)=-27952.817 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=52.856 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22116.026 grad(E)=0.758 E(BOND)=706.112 E(ANGL)=223.533 | | E(DIHE)=2806.421 E(IMPR)=61.869 E(VDW )=1982.672 E(ELEC)=-27955.157 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=52.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22116.098 grad(E)=0.527 E(BOND)=705.863 E(ANGL)=223.516 | | E(DIHE)=2806.447 E(IMPR)=61.624 E(VDW )=1982.439 E(ELEC)=-27954.511 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=52.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22116.674 grad(E)=0.433 E(BOND)=706.278 E(ANGL)=223.220 | | E(DIHE)=2806.388 E(IMPR)=61.663 E(VDW )=1982.937 E(ELEC)=-27955.741 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=52.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22116.715 grad(E)=0.553 E(BOND)=706.463 E(ANGL)=223.143 | | E(DIHE)=2806.369 E(IMPR)=61.759 E(VDW )=1983.111 E(ELEC)=-27956.164 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=52.883 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22117.188 grad(E)=0.621 E(BOND)=706.780 E(ANGL)=222.746 | | E(DIHE)=2806.331 E(IMPR)=61.770 E(VDW )=1983.699 E(ELEC)=-27957.226 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=52.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22117.215 grad(E)=0.494 E(BOND)=706.699 E(ANGL)=222.808 | | E(DIHE)=2806.338 E(IMPR)=61.692 E(VDW )=1983.587 E(ELEC)=-27957.027 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=52.918 | | 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= 0.0002 ----------------------- | Etotal =-22117.763 grad(E)=0.347 E(BOND)=706.549 E(ANGL)=222.643 | | E(DIHE)=2806.304 E(IMPR)=61.488 E(VDW )=1983.988 E(ELEC)=-27957.459 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=52.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22117.853 grad(E)=0.468 E(BOND)=706.533 E(ANGL)=222.588 | | E(DIHE)=2806.289 E(IMPR)=61.472 E(VDW )=1984.232 E(ELEC)=-27957.715 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=52.996 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-22118.365 grad(E)=0.576 E(BOND)=706.482 E(ANGL)=222.652 | | E(DIHE)=2806.201 E(IMPR)=61.417 E(VDW )=1984.788 E(ELEC)=-27958.709 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=53.080 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22118.372 grad(E)=0.517 E(BOND)=706.474 E(ANGL)=222.637 | | E(DIHE)=2806.209 E(IMPR)=61.390 E(VDW )=1984.732 E(ELEC)=-27958.612 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=53.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22118.844 grad(E)=0.504 E(BOND)=706.576 E(ANGL)=222.851 | | E(DIHE)=2806.140 E(IMPR)=61.280 E(VDW )=1985.148 E(ELEC)=-27959.699 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=53.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22118.848 grad(E)=0.460 E(BOND)=706.558 E(ANGL)=222.827 | | E(DIHE)=2806.145 E(IMPR)=61.263 E(VDW )=1985.113 E(ELEC)=-27959.609 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=53.114 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22119.379 grad(E)=0.326 E(BOND)=706.401 E(ANGL)=222.920 | | E(DIHE)=2806.064 E(IMPR)=61.144 E(VDW )=1985.330 E(ELEC)=-27960.094 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=53.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-22119.475 grad(E)=0.448 E(BOND)=706.374 E(ANGL)=223.029 | | E(DIHE)=2806.016 E(IMPR)=61.169 E(VDW )=1985.474 E(ELEC)=-27960.404 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=53.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-22119.899 grad(E)=0.720 E(BOND)=705.657 E(ANGL)=222.893 | | E(DIHE)=2805.836 E(IMPR)=61.480 E(VDW )=1985.708 E(ELEC)=-27960.209 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=53.052 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-22119.937 grad(E)=0.551 E(BOND)=705.784 E(ANGL)=222.904 | | E(DIHE)=2805.875 E(IMPR)=61.336 E(VDW )=1985.655 E(ELEC)=-27960.253 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=53.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.373 grad(E)=0.436 E(BOND)=705.361 E(ANGL)=222.738 | | E(DIHE)=2805.740 E(IMPR)=61.377 E(VDW )=1985.784 E(ELEC)=-27960.061 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=53.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22120.375 grad(E)=0.413 E(BOND)=705.377 E(ANGL)=222.743 | | E(DIHE)=2805.746 E(IMPR)=61.362 E(VDW )=1985.777 E(ELEC)=-27960.070 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=53.013 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.770 grad(E)=0.315 E(BOND)=705.376 E(ANGL)=222.682 | | E(DIHE)=2805.691 E(IMPR)=61.324 E(VDW )=1985.784 E(ELEC)=-27960.325 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=52.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.975 grad(E)=0.485 E(BOND)=705.488 E(ANGL)=222.674 | | E(DIHE)=2805.616 E(IMPR)=61.409 E(VDW )=1985.800 E(ELEC)=-27960.680 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=52.936 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-22121.181 grad(E)=0.838 E(BOND)=705.950 E(ANGL)=222.824 | | E(DIHE)=2805.515 E(IMPR)=61.749 E(VDW )=1985.849 E(ELEC)=-27961.743 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=52.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-22121.337 grad(E)=0.468 E(BOND)=705.733 E(ANGL)=222.741 | | E(DIHE)=2805.554 E(IMPR)=61.441 E(VDW )=1985.827 E(ELEC)=-27961.323 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=52.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22121.793 grad(E)=0.310 E(BOND)=705.941 E(ANGL)=222.813 | | E(DIHE)=2805.519 E(IMPR)=61.430 E(VDW )=1985.862 E(ELEC)=-27961.957 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=52.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22121.857 grad(E)=0.404 E(BOND)=706.111 E(ANGL)=222.887 | | E(DIHE)=2805.502 E(IMPR)=61.504 E(VDW )=1985.884 E(ELEC)=-27962.300 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=52.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22122.334 grad(E)=0.351 E(BOND)=706.181 E(ANGL)=222.778 | | E(DIHE)=2805.461 E(IMPR)=61.472 E(VDW )=1985.883 E(ELEC)=-27962.609 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=52.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22122.360 grad(E)=0.438 E(BOND)=706.233 E(ANGL)=222.766 | | E(DIHE)=2805.451 E(IMPR)=61.519 E(VDW )=1985.884 E(ELEC)=-27962.698 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=52.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-22122.666 grad(E)=0.717 E(BOND)=706.349 E(ANGL)=222.565 | | E(DIHE)=2805.433 E(IMPR)=61.629 E(VDW )=1985.864 E(ELEC)=-27963.047 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=52.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-22122.721 grad(E)=0.501 E(BOND)=706.290 E(ANGL)=222.604 | | E(DIHE)=2805.437 E(IMPR)=61.506 E(VDW )=1985.868 E(ELEC)=-27962.950 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=52.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.137 grad(E)=0.346 E(BOND)=706.408 E(ANGL)=222.558 | | E(DIHE)=2805.416 E(IMPR)=61.373 E(VDW )=1985.864 E(ELEC)=-27963.328 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=52.856 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22123.147 grad(E)=0.397 E(BOND)=706.444 E(ANGL)=222.559 | | E(DIHE)=2805.413 E(IMPR)=61.386 E(VDW )=1985.864 E(ELEC)=-27963.395 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.859 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.540 grad(E)=0.292 E(BOND)=706.554 E(ANGL)=222.650 | | E(DIHE)=2805.333 E(IMPR)=61.369 E(VDW )=1985.866 E(ELEC)=-27963.862 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=52.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.656 grad(E)=0.423 E(BOND)=706.733 E(ANGL)=222.785 | | E(DIHE)=2805.263 E(IMPR)=61.450 E(VDW )=1985.872 E(ELEC)=-27964.283 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=52.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-22123.933 grad(E)=0.630 E(BOND)=706.800 E(ANGL)=222.760 | | E(DIHE)=2805.211 E(IMPR)=61.709 E(VDW )=1985.810 E(ELEC)=-27964.730 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=52.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-22124.006 grad(E)=0.413 E(BOND)=706.751 E(ANGL)=222.749 | | E(DIHE)=2805.226 E(IMPR)=61.520 E(VDW )=1985.827 E(ELEC)=-27964.592 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=52.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22124.425 grad(E)=0.311 E(BOND)=706.430 E(ANGL)=222.411 | | E(DIHE)=2805.260 E(IMPR)=61.535 E(VDW )=1985.783 E(ELEC)=-27964.400 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=52.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22124.456 grad(E)=0.395 E(BOND)=706.353 E(ANGL)=222.316 | | E(DIHE)=2805.273 E(IMPR)=61.592 E(VDW )=1985.769 E(ELEC)=-27964.331 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=52.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-22124.771 grad(E)=0.571 E(BOND)=705.821 E(ANGL)=222.004 | | E(DIHE)=2805.339 E(IMPR)=61.712 E(VDW )=1985.655 E(ELEC)=-27963.915 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=52.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-22124.790 grad(E)=0.457 E(BOND)=705.906 E(ANGL)=222.054 | | E(DIHE)=2805.326 E(IMPR)=61.638 E(VDW )=1985.676 E(ELEC)=-27963.995 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | 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 | ------------------------------------------------------------------------------- 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. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.268 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.308 E(NOE)= 4.731 NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 1 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 1 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.859 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.682 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.268 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.308 E(NOE)= 4.731 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.084 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.304 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.224 E(NOE)= 2.511 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 5 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 5 of 1455 NOEs X-PLOR> evaluate ($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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.918 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.931 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.945 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.145 E(NOE)= 1.045 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.844 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.984 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.859 ========== spectrum 1 restraint 41 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB2 R= 2.877 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.435 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.195 E(NOE)= 1.907 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.861 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.404 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.164 E(NOE)= 1.344 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.682 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.222 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.327 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.117 E(NOE)= 0.680 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.570 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.120 E(NOE)= 0.717 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.611 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.161 E(NOE)= 1.289 ========== spectrum 1 restraint 125 ========== set-i-atoms 63 LEU HA set-j-atoms 66 LYS HN R= 3.418 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.118 E(NOE)= 0.699 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.639 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.513 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.123 E(NOE)= 0.751 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.471 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.171 E(NOE)= 1.454 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.433 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.268 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.308 E(NOE)= 4.731 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.204 E(NOE)= 2.084 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.353 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.183 E(NOE)= 1.678 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.684 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.924 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 295 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.546 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.196 E(NOE)= 1.911 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.475 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.846 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.653 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.173 E(NOE)= 1.501 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 780 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.486 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.126 E(NOE)= 0.789 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.184 E(NOE)= 1.694 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.882 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.122 E(NOE)= 0.745 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.304 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.224 E(NOE)= 2.511 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 35 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 35 of 1455 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 $RMS_NOE set to 0.269611E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 106.958 Energy= 0.008 C= 1.000 Equil= 132.000 Delta= 5.042 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.713 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.712574 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.267 1.329 -0.062 0.967 250.000 ( 95 C | 96 N ) 1.279 1.329 -0.050 0.636 250.000 ( 97 N | 97 CA ) 1.385 1.458 -0.073 1.346 250.000 ( 98 N | 98 CA ) 1.405 1.458 -0.053 0.701 250.000 ( 97 C | 98 N ) 1.275 1.329 -0.054 0.724 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188215E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 C | 18 N | 18 HN ) 114.092 119.249 -5.157 0.405 50.000 ( 31 HN | 31 N | 31 CA ) 113.467 119.237 -5.769 0.507 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.212 109.283 -6.072 0.561 50.000 ( 30 C | 31 N | 31 HN ) 124.801 119.249 5.552 0.469 50.000 ( 38 HN | 38 N | 38 CA ) 113.334 119.237 -5.903 0.531 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.375 108.724 -5.349 0.436 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.505 108.724 5.781 0.509 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.047 108.693 5.354 0.437 50.000 ( 74 N | 74 CA | 74 C ) 105.549 111.140 -5.590 2.380 250.000 ( 95 N | 95 CA | 95 C ) 105.878 111.140 -5.262 2.108 250.000 ( 97 HN | 97 N | 97 CA ) 113.760 119.237 -5.477 0.457 50.000 ( 100 N | 100 CA | 100 HA ) 101.032 108.051 -7.019 0.750 50.000 ( 121 HN | 121 N | 121 CA ) 110.989 119.237 -8.248 1.036 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.767 109.283 -8.516 1.105 50.000 ( 120 C | 121 N | 121 HN ) 125.993 119.249 6.745 0.693 50.000 ( 123 HN | 123 N | 123 CA ) 112.459 119.237 -6.778 0.700 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.228 109.283 -5.056 0.389 50.000 ( 122 C | 123 N | 123 HN ) 126.132 119.249 6.883 0.722 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.020 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01995 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -172.146 180.000 -7.854 1.879 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 174.951 180.000 5.049 0.777 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) -172.466 180.000 -7.534 1.729 100.000 0 ( 44 CG | 44 CB | 44 OD1 | 44 OD2 ) 4.987 -0.014 -5.001 2.286 300.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -171.516 180.000 -8.484 2.193 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.735 180.000 6.265 1.196 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.817 180.000 6.183 1.165 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.230 180.000 -5.770 1.014 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.281 180.000 -5.719 0.996 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 167.594 180.000 12.406 4.688 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 170.836 180.000 9.164 2.558 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.547 180.000 6.453 1.268 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -172.639 180.000 -7.361 1.651 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.279 180.000 -5.721 0.997 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.463 180.000 5.537 0.934 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.232 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.23161 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4029 atoms have been selected out of 5989 SELRPN: 4029 atoms have been selected out of 5989 SELRPN: 4029 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5989 SELRPN: 1960 atoms have been selected out of 5989 SELRPN: 1960 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 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 5989 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12087 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22280.702 grad(E)=2.551 E(BOND)=705.906 E(ANGL)=125.395 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1985.676 E(ELEC)=-27963.995 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | 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 793714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4148 ----------------------- | Etotal =-3873.285 grad(E)=86.538 E(BOND)=9401.564 E(ANGL)=9827.182 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=2478.448 E(ELEC)=-28446.794 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0011 ----------------------- | Etotal =-22280.840 grad(E)=2.557 E(BOND)=706.607 E(ANGL)=126.024 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1985.505 E(ELEC)=-27965.290 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22281.059 grad(E)=2.553 E(BOND)=706.219 E(ANGL)=125.704 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1985.236 E(ELEC)=-27964.533 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-22281.188 grad(E)=2.561 E(BOND)=705.727 E(ANGL)=125.291 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1984.837 E(ELEC)=-27963.357 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22281.753 grad(E)=2.554 E(BOND)=705.659 E(ANGL)=125.280 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1984.216 E(ELEC)=-27963.224 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-22282.117 grad(E)=2.556 E(BOND)=705.907 E(ANGL)=125.330 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1983.311 E(ELEC)=-27962.981 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-22282.190 grad(E)=2.591 E(BOND)=708.003 E(ANGL)=127.148 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1982.644 E(ELEC)=-27966.301 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-22282.404 grad(E)=2.559 E(BOND)=706.916 E(ANGL)=126.190 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1982.938 E(ELEC)=-27964.763 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-22282.551 grad(E)=2.557 E(BOND)=705.763 E(ANGL)=125.095 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1982.430 E(ELEC)=-27962.155 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-22282.597 grad(E)=2.551 E(BOND)=706.096 E(ANGL)=125.406 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1982.592 E(ELEC)=-27963.007 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-22282.695 grad(E)=2.551 E(BOND)=706.028 E(ANGL)=125.386 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1982.472 E(ELEC)=-27962.896 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0035 ----------------------- | Etotal =-22283.318 grad(E)=2.555 E(BOND)=705.561 E(ANGL)=125.237 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1981.446 E(ELEC)=-27961.878 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0030 ----------------------- | Etotal =-22283.482 grad(E)=2.569 E(BOND)=705.372 E(ANGL)=125.167 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1980.652 E(ELEC)=-27960.989 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-22283.281 grad(E)=2.631 E(BOND)=707.443 E(ANGL)=127.444 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1978.955 E(ELEC)=-27963.438 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22283.880 grad(E)=2.558 E(BOND)=706.167 E(ANGL)=125.896 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1979.847 E(ELEC)=-27962.105 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-22284.100 grad(E)=2.549 E(BOND)=705.735 E(ANGL)=125.524 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1979.390 E(ELEC)=-27961.063 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-22284.105 grad(E)=2.550 E(BOND)=705.682 E(ANGL)=125.464 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1979.308 E(ELEC)=-27960.874 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-22284.194 grad(E)=2.550 E(BOND)=705.748 E(ANGL)=125.463 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1979.074 E(ELEC)=-27960.795 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0043 ----------------------- | Etotal =-22284.658 grad(E)=2.563 E(BOND)=706.515 E(ANGL)=125.573 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1977.007 E(ELEC)=-27960.068 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0012 ----------------------- | Etotal =-22284.681 grad(E)=2.571 E(BOND)=706.778 E(ANGL)=125.640 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1976.449 E(ELEC)=-27959.863 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22285.020 grad(E)=2.568 E(BOND)=707.370 E(ANGL)=125.490 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1973.714 E(ELEC)=-27957.910 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-22285.089 grad(E)=2.556 E(BOND)=707.151 E(ANGL)=125.433 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1974.495 E(ELEC)=-27958.483 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-22285.334 grad(E)=2.552 E(BOND)=706.520 E(ANGL)=125.373 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1973.799 E(ELEC)=-27957.342 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-22285.556 grad(E)=2.551 E(BOND)=705.368 E(ANGL)=125.278 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1972.284 E(ELEC)=-27954.802 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0012 ----------------------- | Etotal =-22285.635 grad(E)=2.563 E(BOND)=706.397 E(ANGL)=126.550 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1971.392 E(ELEC)=-27956.289 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0005 ----------------------- | Etotal =-22285.680 grad(E)=2.553 E(BOND)=705.970 E(ANGL)=126.041 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1971.725 E(ELEC)=-27955.731 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-22285.835 grad(E)=2.552 E(BOND)=705.045 E(ANGL)=125.443 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1971.175 E(ELEC)=-27953.813 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22285.847 grad(E)=2.555 E(BOND)=704.736 E(ANGL)=125.250 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1970.981 E(ELEC)=-27953.130 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-22286.154 grad(E)=2.553 E(BOND)=704.549 E(ANGL)=125.219 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1970.380 E(ELEC)=-27952.617 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0025 ----------------------- | Etotal =-22286.845 grad(E)=2.551 E(BOND)=704.073 E(ANGL)=125.165 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1967.590 E(ELEC)=-27949.989 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0030 ----------------------- | Etotal =-22284.683 grad(E)=2.815 E(BOND)=713.400 E(ANGL)=132.257 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1966.481 E(ELEC)=-27963.136 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-22286.904 grad(E)=2.551 E(BOND)=705.312 E(ANGL)=125.878 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1967.427 E(ELEC)=-27951.838 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-22287.014 grad(E)=2.551 E(BOND)=705.647 E(ANGL)=125.783 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1967.242 E(ELEC)=-27952.001 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0023 ----------------------- | Etotal =-22287.302 grad(E)=2.559 E(BOND)=707.810 E(ANGL)=125.281 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1966.211 E(ELEC)=-27952.919 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0008 ----------------------- | Etotal =-22287.854 grad(E)=2.553 E(BOND)=707.739 E(ANGL)=124.887 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1965.073 E(ELEC)=-27951.868 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-22287.950 grad(E)=2.558 E(BOND)=707.855 E(ANGL)=124.681 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1964.389 E(ELEC)=-27951.192 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-22286.911 grad(E)=2.691 E(BOND)=708.172 E(ANGL)=128.949 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1962.764 E(ELEC)=-27953.112 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-22288.123 grad(E)=2.553 E(BOND)=707.822 E(ANGL)=125.534 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1963.929 E(ELEC)=-27951.723 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-22288.278 grad(E)=2.550 E(BOND)=706.208 E(ANGL)=125.594 | | E(DIHE)=2805.326 E(IMPR)=2.384 E(VDW )=1963.553 E(ELEC)=-27949.948 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | 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 | ------------------------------------------------------------------------------- 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 5989 X-PLOR> vector do (refx=x) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5989 SELRPN: 0 atoms have been selected out of 5989 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17967 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15077 exclusions, 5050 interactions(1-4) and 10027 GB exclusions NBONDS: found 793721 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 =-24532.539 grad(E)=2.384 E(BOND)=706.208 E(ANGL)=125.594 | | E(DIHE)=561.065 E(IMPR)=2.384 E(VDW )=1963.553 E(ELEC)=-27949.948 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=52.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24541.758 grad(E)=2.048 E(BOND)=702.642 E(ANGL)=125.748 | | E(DIHE)=561.278 E(IMPR)=2.490 E(VDW )=1962.113 E(ELEC)=-27953.375 | | E(HARM)=0.009 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=52.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24565.078 grad(E)=2.414 E(BOND)=698.959 E(ANGL)=132.979 | | E(DIHE)=562.601 E(IMPR)=3.297 E(VDW )=1954.703 E(ELEC)=-27971.957 | | E(HARM)=0.387 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=51.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24598.058 grad(E)=1.854 E(BOND)=694.251 E(ANGL)=150.861 | | E(DIHE)=562.670 E(IMPR)=5.568 E(VDW )=1946.131 E(ELEC)=-28007.381 | | E(HARM)=1.720 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=45.443 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24598.068 grad(E)=1.892 E(BOND)=694.564 E(ANGL)=151.301 | | E(DIHE)=562.673 E(IMPR)=5.620 E(VDW )=1945.993 E(ELEC)=-28008.019 | | E(HARM)=1.754 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=45.336 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24624.679 grad(E)=1.539 E(BOND)=689.734 E(ANGL)=156.057 | | E(DIHE)=563.651 E(IMPR)=8.336 E(VDW )=1936.615 E(ELEC)=-28026.298 | | E(HARM)=3.288 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=41.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24629.210 grad(E)=2.129 E(BOND)=693.442 E(ANGL)=161.932 | | E(DIHE)=564.366 E(IMPR)=10.475 E(VDW )=1931.439 E(ELEC)=-28037.691 | | E(HARM)=4.654 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=38.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24635.318 grad(E)=2.813 E(BOND)=707.669 E(ANGL)=173.595 | | E(DIHE)=565.695 E(IMPR)=16.857 E(VDW )=1917.086 E(ELEC)=-28067.003 | | E(HARM)=9.108 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=35.354 | | 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= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-24646.774 grad(E)=1.393 E(BOND)=691.809 E(ANGL)=166.416 | | E(DIHE)=565.064 E(IMPR)=13.794 E(VDW )=1922.985 E(ELEC)=-28054.132 | | E(HARM)=6.859 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=36.771 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24658.039 grad(E)=1.040 E(BOND)=688.536 E(ANGL)=167.308 | | E(DIHE)=565.149 E(IMPR)=15.142 E(VDW )=1920.089 E(ELEC)=-28060.939 | | E(HARM)=7.775 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=36.139 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24660.611 grad(E)=1.465 E(BOND)=689.714 E(ANGL)=169.255 | | E(DIHE)=565.229 E(IMPR)=16.251 E(VDW )=1918.028 E(ELEC)=-28066.098 | | E(HARM)=8.586 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=35.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24670.313 grad(E)=1.701 E(BOND)=694.420 E(ANGL)=174.432 | | E(DIHE)=565.340 E(IMPR)=20.370 E(VDW )=1914.328 E(ELEC)=-28087.362 | | E(HARM)=11.685 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=33.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24671.232 grad(E)=1.283 E(BOND)=691.397 E(ANGL)=172.491 | | E(DIHE)=565.301 E(IMPR)=19.360 E(VDW )=1915.082 E(ELEC)=-28082.495 | | E(HARM)=10.892 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=33.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24681.899 grad(E)=1.008 E(BOND)=689.922 E(ANGL)=176.104 | | E(DIHE)=565.588 E(IMPR)=22.811 E(VDW )=1912.374 E(ELEC)=-28097.236 | | E(HARM)=13.828 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=31.944 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24683.042 grad(E)=1.294 E(BOND)=690.985 E(ANGL)=178.705 | | E(DIHE)=565.736 E(IMPR)=24.514 E(VDW )=1911.353 E(ELEC)=-28103.913 | | E(HARM)=15.341 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=31.239 | | 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= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-24690.425 grad(E)=1.648 E(BOND)=688.476 E(ANGL)=184.960 | | E(DIHE)=565.992 E(IMPR)=28.538 E(VDW )=1911.049 E(ELEC)=-28122.549 | | E(HARM)=19.693 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=30.221 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24691.632 grad(E)=1.145 E(BOND)=687.160 E(ANGL)=182.668 | | E(DIHE)=565.912 E(IMPR)=27.384 E(VDW )=1911.028 E(ELEC)=-28117.469 | | E(HARM)=18.409 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=30.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24699.764 grad(E)=0.888 E(BOND)=684.690 E(ANGL)=185.612 | | E(DIHE)=566.148 E(IMPR)=28.658 E(VDW )=1911.212 E(ELEC)=-28128.993 | | E(HARM)=20.498 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=30.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24700.154 grad(E)=1.086 E(BOND)=685.123 E(ANGL)=186.804 | | E(DIHE)=566.218 E(IMPR)=29.028 E(VDW )=1911.322 E(ELEC)=-28132.134 | | E(HARM)=21.123 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=30.282 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24706.620 grad(E)=1.218 E(BOND)=685.650 E(ANGL)=188.195 | | E(DIHE)=566.767 E(IMPR)=31.047 E(VDW )=1909.871 E(ELEC)=-28144.946 | | E(HARM)=24.448 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=29.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24706.760 grad(E)=1.054 E(BOND)=684.964 E(ANGL)=187.837 | | E(DIHE)=566.695 E(IMPR)=30.780 E(VDW )=1910.026 E(ELEC)=-28143.320 | | E(HARM)=23.997 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=29.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24713.521 grad(E)=0.877 E(BOND)=685.818 E(ANGL)=187.232 | | E(DIHE)=567.028 E(IMPR)=32.431 E(VDW )=1907.927 E(ELEC)=-28153.216 | | E(HARM)=27.192 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=29.494 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24713.596 grad(E)=0.960 E(BOND)=686.300 E(ANGL)=187.332 | | E(DIHE)=567.069 E(IMPR)=32.633 E(VDW )=1907.709 E(ELEC)=-28154.365 | | E(HARM)=27.592 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=29.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24719.894 grad(E)=0.978 E(BOND)=684.903 E(ANGL)=187.452 | | E(DIHE)=567.507 E(IMPR)=32.837 E(VDW )=1905.536 E(ELEC)=-28160.309 | | E(HARM)=29.899 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=29.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24719.927 grad(E)=1.046 E(BOND)=685.052 E(ANGL)=187.562 | | E(DIHE)=567.542 E(IMPR)=32.858 E(VDW )=1905.383 E(ELEC)=-28160.765 | | E(HARM)=30.091 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=29.917 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24725.542 grad(E)=0.990 E(BOND)=684.372 E(ANGL)=189.253 | | E(DIHE)=568.104 E(IMPR)=32.700 E(VDW )=1903.591 E(ELEC)=-28168.199 | | E(HARM)=32.522 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=30.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24725.631 grad(E)=0.872 E(BOND)=683.988 E(ANGL)=188.915 | | E(DIHE)=568.040 E(IMPR)=32.710 E(VDW )=1903.769 E(ELEC)=-28167.375 | | E(HARM)=32.230 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=30.294 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24730.287 grad(E)=0.701 E(BOND)=682.986 E(ANGL)=189.640 | | E(DIHE)=568.505 E(IMPR)=33.242 E(VDW )=1902.776 E(ELEC)=-28173.860 | | E(HARM)=34.390 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=30.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24730.608 grad(E)=0.865 E(BOND)=683.421 E(ANGL)=190.179 | | E(DIHE)=568.667 E(IMPR)=33.438 E(VDW )=1902.477 E(ELEC)=-28176.068 | | E(HARM)=35.172 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=30.304 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24733.323 grad(E)=1.116 E(BOND)=682.926 E(ANGL)=192.500 | | E(DIHE)=569.512 E(IMPR)=34.755 E(VDW )=1901.541 E(ELEC)=-28185.489 | | E(HARM)=38.807 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=29.924 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24733.973 grad(E)=0.757 E(BOND)=682.087 E(ANGL)=191.495 | | E(DIHE)=569.247 E(IMPR)=34.336 E(VDW )=1901.790 E(ELEC)=-28182.599 | | E(HARM)=37.649 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=30.029 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24737.501 grad(E)=0.592 E(BOND)=681.535 E(ANGL)=193.389 | | E(DIHE)=569.620 E(IMPR)=34.941 E(VDW )=1901.632 E(ELEC)=-28189.622 | | E(HARM)=39.417 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=29.556 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24737.884 grad(E)=0.780 E(BOND)=682.022 E(ANGL)=194.556 | | E(DIHE)=569.795 E(IMPR)=35.232 E(VDW )=1901.595 E(ELEC)=-28192.826 | | E(HARM)=40.265 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=29.353 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-24740.644 grad(E)=0.908 E(BOND)=682.170 E(ANGL)=198.579 | | E(DIHE)=570.429 E(IMPR)=36.236 E(VDW )=1901.257 E(ELEC)=-28203.347 | | E(HARM)=43.127 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=28.771 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24740.896 grad(E)=0.700 E(BOND)=681.608 E(ANGL)=197.488 | | E(DIHE)=570.284 E(IMPR)=36.000 E(VDW )=1901.310 E(ELEC)=-28200.982 | | E(HARM)=42.457 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=28.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24743.593 grad(E)=0.589 E(BOND)=680.747 E(ANGL)=199.611 | | E(DIHE)=570.649 E(IMPR)=36.855 E(VDW )=1900.575 E(ELEC)=-28206.708 | | E(HARM)=44.384 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=28.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24743.668 grad(E)=0.671 E(BOND)=680.846 E(ANGL)=200.130 | | E(DIHE)=570.723 E(IMPR)=37.030 E(VDW )=1900.445 E(ELEC)=-28207.830 | | E(HARM)=44.777 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=28.354 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24745.780 grad(E)=0.709 E(BOND)=681.185 E(ANGL)=201.236 | | E(DIHE)=571.025 E(IMPR)=38.133 E(VDW )=1899.163 E(ELEC)=-28213.086 | | E(HARM)=46.933 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=27.678 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24745.833 grad(E)=0.621 E(BOND)=680.924 E(ANGL)=201.020 | | E(DIHE)=570.983 E(IMPR)=37.979 E(VDW )=1899.327 E(ELEC)=-28212.376 | | E(HARM)=46.631 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=27.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24747.972 grad(E)=0.564 E(BOND)=680.442 E(ANGL)=201.059 | | E(DIHE)=571.277 E(IMPR)=38.650 E(VDW )=1897.883 E(ELEC)=-28214.789 | | E(HARM)=48.020 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=27.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24795.992 grad(E)=0.558 E(BOND)=680.442 E(ANGL)=201.059 | | E(DIHE)=571.277 E(IMPR)=38.650 E(VDW )=1897.883 E(ELEC)=-28214.789 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=27.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0018 ----------------------- | Etotal =-24784.974 grad(E)=2.630 E(BOND)=691.554 E(ANGL)=206.659 | | E(DIHE)=571.327 E(IMPR)=38.851 E(VDW )=1897.068 E(ELEC)=-28221.071 | | E(HARM)=0.116 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=28.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24797.173 grad(E)=0.461 E(BOND)=679.964 E(ANGL)=201.931 | | E(DIHE)=571.285 E(IMPR)=38.692 E(VDW )=1897.671 E(ELEC)=-28216.278 | | E(HARM)=0.007 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=27.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24798.387 grad(E)=0.348 E(BOND)=679.521 E(ANGL)=202.105 | | E(DIHE)=571.302 E(IMPR)=38.781 E(VDW )=1897.533 E(ELEC)=-28217.356 | | E(HARM)=0.023 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=27.855 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24798.792 grad(E)=0.522 E(BOND)=679.563 E(ANGL)=202.488 | | E(DIHE)=571.321 E(IMPR)=38.875 E(VDW )=1897.407 E(ELEC)=-28218.438 | | E(HARM)=0.054 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=28.013 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24800.775 grad(E)=0.481 E(BOND)=679.283 E(ANGL)=202.411 | | E(DIHE)=571.400 E(IMPR)=39.105 E(VDW )=1896.665 E(ELEC)=-28220.058 | | E(HARM)=0.165 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=28.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-24800.889 grad(E)=0.604 E(BOND)=679.501 E(ANGL)=202.514 | | E(DIHE)=571.425 E(IMPR)=39.179 E(VDW )=1896.453 E(ELEC)=-28220.549 | | E(HARM)=0.214 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=28.496 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24803.432 grad(E)=0.531 E(BOND)=679.342 E(ANGL)=201.385 | | E(DIHE)=571.465 E(IMPR)=39.603 E(VDW )=1895.192 E(ELEC)=-28222.068 | | E(HARM)=0.498 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=29.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24803.543 grad(E)=0.650 E(BOND)=679.615 E(ANGL)=201.233 | | E(DIHE)=571.477 E(IMPR)=39.719 E(VDW )=1894.887 E(ELEC)=-28222.458 | | E(HARM)=0.596 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=29.292 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24805.915 grad(E)=0.651 E(BOND)=680.840 E(ANGL)=200.369 | | E(DIHE)=571.525 E(IMPR)=40.375 E(VDW )=1893.427 E(ELEC)=-28225.451 | | E(HARM)=1.218 E(CDIH)=1.877 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24805.940 grad(E)=0.590 E(BOND)=680.573 E(ANGL)=200.398 | | E(DIHE)=571.520 E(IMPR)=40.312 E(VDW )=1893.554 E(ELEC)=-28225.176 | | E(HARM)=1.149 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=29.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24808.404 grad(E)=0.540 E(BOND)=680.948 E(ANGL)=200.631 | | E(DIHE)=571.733 E(IMPR)=41.043 E(VDW )=1892.992 E(ELEC)=-28229.338 | | E(HARM)=1.752 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=29.939 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-24808.561 grad(E)=0.688 E(BOND)=681.465 E(ANGL)=200.840 | | E(DIHE)=571.803 E(IMPR)=41.286 E(VDW )=1892.828 E(ELEC)=-28230.683 | | E(HARM)=1.981 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=29.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24811.322 grad(E)=0.625 E(BOND)=681.115 E(ANGL)=202.999 | | E(DIHE)=572.088 E(IMPR)=42.397 E(VDW )=1892.674 E(ELEC)=-28237.564 | | E(HARM)=3.080 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=29.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24811.331 grad(E)=0.659 E(BOND)=681.190 E(ANGL)=203.164 | | E(DIHE)=572.106 E(IMPR)=42.466 E(VDW )=1892.669 E(ELEC)=-28237.983 | | E(HARM)=3.156 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=29.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24814.557 grad(E)=0.566 E(BOND)=680.595 E(ANGL)=205.316 | | E(DIHE)=572.570 E(IMPR)=43.745 E(VDW )=1892.894 E(ELEC)=-28245.999 | | E(HARM)=4.462 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=29.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24814.798 grad(E)=0.729 E(BOND)=680.850 E(ANGL)=206.311 | | E(DIHE)=572.740 E(IMPR)=44.218 E(VDW )=1893.006 E(ELEC)=-28248.881 | | E(HARM)=5.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=29.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24816.749 grad(E)=0.834 E(BOND)=680.878 E(ANGL)=209.120 | | E(DIHE)=573.579 E(IMPR)=45.784 E(VDW )=1893.257 E(ELEC)=-28257.981 | | E(HARM)=7.270 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=29.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0002 ----------------------- | Etotal =-24817.207 grad(E)=0.548 E(BOND)=680.244 E(ANGL)=208.054 | | E(DIHE)=573.321 E(IMPR)=45.297 E(VDW )=1893.154 E(ELEC)=-28255.213 | | E(HARM)=6.525 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=29.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-24818.857 grad(E)=0.438 E(BOND)=679.894 E(ANGL)=208.374 | | E(DIHE)=573.559 E(IMPR)=45.627 E(VDW )=1892.849 E(ELEC)=-28257.504 | | E(HARM)=7.422 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=28.913 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24818.940 grad(E)=0.538 E(BOND)=680.016 E(ANGL)=208.534 | | E(DIHE)=573.627 E(IMPR)=45.723 E(VDW )=1892.772 E(ELEC)=-28258.147 | | E(HARM)=7.689 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=28.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24820.793 grad(E)=0.477 E(BOND)=679.946 E(ANGL)=209.745 | | E(DIHE)=574.001 E(IMPR)=45.986 E(VDW )=1891.786 E(ELEC)=-28261.498 | | E(HARM)=8.869 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=28.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24820.812 grad(E)=0.526 E(BOND)=680.048 E(ANGL)=209.921 | | E(DIHE)=574.043 E(IMPR)=46.017 E(VDW )=1891.682 E(ELEC)=-28261.869 | | E(HARM)=9.008 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=28.581 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24822.379 grad(E)=0.571 E(BOND)=680.111 E(ANGL)=210.884 | | E(DIHE)=574.526 E(IMPR)=46.309 E(VDW )=1890.375 E(ELEC)=-28265.256 | | E(HARM)=10.311 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=28.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24822.401 grad(E)=0.510 E(BOND)=679.992 E(ANGL)=210.742 | | E(DIHE)=574.475 E(IMPR)=46.276 E(VDW )=1890.508 E(ELEC)=-28264.899 | | E(HARM)=10.167 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=28.354 | | 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 793729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24823.831 grad(E)=0.453 E(BOND)=680.186 E(ANGL)=211.289 | | E(DIHE)=574.808 E(IMPR)=46.378 E(VDW )=1889.485 E(ELEC)=-28267.379 | | E(HARM)=11.230 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=28.146 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24823.834 grad(E)=0.434 E(BOND)=680.140 E(ANGL)=211.254 | | E(DIHE)=574.794 E(IMPR)=46.373 E(VDW )=1889.525 E(ELEC)=-28267.276 | | E(HARM)=11.184 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=28.154 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24825.093 grad(E)=0.376 E(BOND)=679.793 E(ANGL)=211.107 | | E(DIHE)=575.063 E(IMPR)=46.295 E(VDW )=1888.830 E(ELEC)=-28268.284 | | E(HARM)=11.873 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=28.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24825.158 grad(E)=0.463 E(BOND)=679.850 E(ANGL)=211.134 | | E(DIHE)=575.139 E(IMPR)=46.277 E(VDW )=1888.642 E(ELEC)=-28268.568 | | E(HARM)=12.076 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=28.272 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24826.259 grad(E)=0.472 E(BOND)=679.739 E(ANGL)=211.359 | | E(DIHE)=575.286 E(IMPR)=46.158 E(VDW )=1887.889 E(ELEC)=-28269.721 | | E(HARM)=12.913 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=28.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24826.290 grad(E)=0.400 E(BOND)=679.644 E(ANGL)=211.285 | | E(DIHE)=575.265 E(IMPR)=46.173 E(VDW )=1887.992 E(ELEC)=-28269.556 | | E(HARM)=12.788 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=28.328 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24827.221 grad(E)=0.375 E(BOND)=679.674 E(ANGL)=211.352 | | E(DIHE)=575.376 E(IMPR)=46.192 E(VDW )=1887.600 E(ELEC)=-28270.868 | | E(HARM)=13.278 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=28.343 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24827.230 grad(E)=0.413 E(BOND)=679.730 E(ANGL)=211.378 | | E(DIHE)=575.388 E(IMPR)=46.195 E(VDW )=1887.559 E(ELEC)=-28271.010 | | E(HARM)=13.333 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=28.345 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24828.142 grad(E)=0.386 E(BOND)=679.030 E(ANGL)=211.582 | | E(DIHE)=575.565 E(IMPR)=46.362 E(VDW )=1887.186 E(ELEC)=-28272.030 | | E(HARM)=13.828 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=28.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24828.142 grad(E)=0.377 E(BOND)=679.034 E(ANGL)=211.572 | | E(DIHE)=575.561 E(IMPR)=46.358 E(VDW )=1887.195 E(ELEC)=-28272.005 | | E(HARM)=13.816 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=28.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24829.012 grad(E)=0.329 E(BOND)=678.711 E(ANGL)=211.971 | | E(DIHE)=575.705 E(IMPR)=46.681 E(VDW )=1886.829 E(ELEC)=-28273.457 | | E(HARM)=14.147 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=28.523 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24829.031 grad(E)=0.378 E(BOND)=678.729 E(ANGL)=212.070 | | E(DIHE)=575.730 E(IMPR)=46.739 E(VDW )=1886.769 E(ELEC)=-28273.707 | | E(HARM)=14.208 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=28.535 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24829.776 grad(E)=0.406 E(BOND)=679.508 E(ANGL)=212.433 | | E(DIHE)=576.039 E(IMPR)=47.340 E(VDW )=1886.336 E(ELEC)=-28276.360 | | E(HARM)=14.555 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=28.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24829.796 grad(E)=0.347 E(BOND)=679.324 E(ANGL)=212.356 | | E(DIHE)=575.996 E(IMPR)=47.255 E(VDW )=1886.393 E(ELEC)=-28275.992 | | E(HARM)=14.504 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=28.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24830.512 grad(E)=0.328 E(BOND)=679.453 E(ANGL)=212.582 | | E(DIHE)=576.239 E(IMPR)=47.696 E(VDW )=1886.084 E(ELEC)=-28277.398 | | E(HARM)=14.700 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=28.260 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5989 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.01132 -4.20569 6.07685 velocity [A/ps] : -0.02046 -0.01865 -0.00805 ang. mom. [amu A/ps] : -24834.42115 4133.13219 48236.44276 kin. ener. [Kcal/mol] : 0.29740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.01132 -4.20569 6.07685 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23057.530 E(kin)=1787.683 temperature=100.139 | | Etotal =-24845.213 grad(E)=0.370 E(BOND)=679.453 E(ANGL)=212.582 | | E(DIHE)=576.239 E(IMPR)=47.696 E(VDW )=1886.084 E(ELEC)=-28277.398 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=28.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20949.576 E(kin)=1476.518 temperature=82.709 | | Etotal =-22426.094 grad(E)=16.690 E(BOND)=1300.292 E(ANGL)=668.921 | | E(DIHE)=596.415 E(IMPR)=71.983 E(VDW )=1885.967 E(ELEC)=-27424.624 | | E(HARM)=432.861 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=37.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21831.818 E(kin)=1441.140 temperature=80.727 | | Etotal =-23272.958 grad(E)=13.073 E(BOND)=1024.458 E(ANGL)=520.079 | | E(DIHE)=584.248 E(IMPR)=60.500 E(VDW )=1945.631 E(ELEC)=-27815.382 | | E(HARM)=370.297 E(CDIH)=4.375 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 50 steps ----------------------- | E(kin)+E(total)=677.131 E(kin)=183.071 temperature=10.255 | | Etotal =592.486 grad(E)=2.594 E(BOND)=103.195 E(ANGL)=107.043 | | E(DIHE)=5.883 E(IMPR)=6.412 E(VDW )=53.885 E(ELEC)=324.637 | | E(HARM)=151.864 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=2.280 | | 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 793574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21280.507 E(kin)=1830.857 temperature=102.558 | | Etotal =-23111.364 grad(E)=15.516 E(BOND)=1019.626 E(ANGL)=630.936 | | E(DIHE)=607.920 E(IMPR)=68.504 E(VDW )=1992.127 E(ELEC)=-27864.122 | | E(HARM)=393.714 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=35.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21038.725 E(kin)=1853.196 temperature=103.809 | | Etotal =-22891.921 grad(E)=14.920 E(BOND)=1099.237 E(ANGL)=605.029 | | E(DIHE)=604.097 E(IMPR)=71.880 E(VDW )=1928.753 E(ELEC)=-27669.854 | | E(HARM)=432.144 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=31.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.941 E(kin)=152.628 temperature=8.550 | | Etotal =224.755 grad(E)=1.836 E(BOND)=102.038 E(ANGL)=83.587 | | E(DIHE)=4.248 E(IMPR)=1.028 E(VDW )=31.604 E(ELEC)=153.245 | | E(HARM)=29.074 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=2.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21435.271 E(kin)=1647.168 temperature=92.268 | | Etotal =-23082.439 grad(E)=13.997 E(BOND)=1061.848 E(ANGL)=562.554 | | E(DIHE)=594.172 E(IMPR)=66.190 E(VDW )=1937.192 E(ELEC)=-27742.618 | | E(HARM)=401.220 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=32.259 | | 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)=630.908 E(kin)=266.182 temperature=14.911 | | Etotal =486.903 grad(E)=2.430 E(BOND)=109.217 E(ANGL)=105.008 | | E(DIHE)=11.173 E(IMPR)=7.312 E(VDW )=44.971 E(ELEC)=264.067 | | E(HARM)=113.623 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=2.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21148.256 E(kin)=1802.758 temperature=100.984 | | Etotal =-22951.014 grad(E)=14.337 E(BOND)=1091.875 E(ANGL)=589.745 | | E(DIHE)=604.961 E(IMPR)=65.817 E(VDW )=1952.829 E(ELEC)=-27700.249 | | E(HARM)=409.274 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=31.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21216.395 E(kin)=1763.074 temperature=98.761 | | Etotal =-22979.469 grad(E)=14.525 E(BOND)=1094.204 E(ANGL)=583.832 | | E(DIHE)=608.338 E(IMPR)=64.149 E(VDW )=1974.221 E(ELEC)=-27757.710 | | E(HARM)=416.509 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=32.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.822 E(kin)=112.993 temperature=6.329 | | Etotal =120.405 grad(E)=1.495 E(BOND)=82.823 E(ANGL)=52.514 | | E(DIHE)=2.272 E(IMPR)=2.936 E(VDW )=11.585 E(ELEC)=46.787 | | E(HARM)=16.583 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=1.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21362.312 E(kin)=1685.803 temperature=94.433 | | Etotal =-23048.116 grad(E)=14.173 E(BOND)=1072.633 E(ANGL)=569.647 | | E(DIHE)=598.894 E(IMPR)=65.509 E(VDW )=1949.535 E(ELEC)=-27747.649 | | E(HARM)=406.317 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=32.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=526.354 E(kin)=233.402 temperature=13.074 | | Etotal =406.495 grad(E)=2.178 E(BOND)=102.330 E(ANGL)=91.493 | | E(DIHE)=11.381 E(IMPR)=6.280 E(VDW )=41.203 E(ELEC)=217.411 | | E(HARM)=93.544 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=2.284 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21258.058 E(kin)=1804.273 temperature=101.069 | | Etotal =-23062.331 grad(E)=14.204 E(BOND)=1071.298 E(ANGL)=578.974 | | E(DIHE)=597.510 E(IMPR)=63.094 E(VDW )=1936.968 E(ELEC)=-27759.836 | | E(HARM)=415.633 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=30.448 | | 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)=-21193.747 E(kin)=1805.524 temperature=101.139 | | Etotal =-22999.271 grad(E)=14.567 E(BOND)=1071.107 E(ANGL)=583.225 | | E(DIHE)=602.245 E(IMPR)=68.822 E(VDW )=1940.190 E(ELEC)=-27722.374 | | E(HARM)=421.060 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=31.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.347 E(kin)=71.577 temperature=4.009 | | Etotal =74.235 grad(E)=0.768 E(BOND)=66.744 E(ANGL)=29.575 | | E(DIHE)=3.874 E(IMPR)=3.175 E(VDW )=4.071 E(ELEC)=42.061 | | E(HARM)=7.370 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=1.589 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21320.171 E(kin)=1715.734 temperature=96.109 | | Etotal =-23035.905 grad(E)=14.271 E(BOND)=1072.251 E(ANGL)=573.041 | | E(DIHE)=599.732 E(IMPR)=66.338 E(VDW )=1947.199 E(ELEC)=-27741.330 | | E(HARM)=410.003 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=32.148 | | 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 200 steps ----------------------- | E(kin)+E(total)=461.860 E(kin)=211.720 temperature=11.860 | | Etotal =354.618 grad(E)=1.932 E(BOND)=94.698 E(ANGL)=80.817 | | E(DIHE)=10.149 E(IMPR)=5.844 E(VDW )=35.969 E(ELEC)=189.771 | | E(HARM)=81.346 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=2.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00965 -4.20696 6.07618 velocity [A/ps] : 0.01544 -0.00331 -0.00857 ang. mom. [amu A/ps] : -89319.54281 -67911.72536 -40172.06867 kin. ener. [Kcal/mol] : 0.11558 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00965 -4.20696 6.07618 velocity [A/ps] : -0.02069 0.02166 -0.02225 ang. mom. [amu A/ps] :-123537.77017 249331.34491 110029.67821 kin. ener. [Kcal/mol] : 0.49842 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00965 -4.20696 6.07618 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19890.725 E(kin)=3587.239 temperature=200.944 | | Etotal =-23477.964 grad(E)=13.850 E(BOND)=1071.298 E(ANGL)=578.974 | | E(DIHE)=597.510 E(IMPR)=63.094 E(VDW )=1936.968 E(ELEC)=-27759.836 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=30.448 | | 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 793410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17284.111 E(kin)=3262.940 temperature=182.778 | | Etotal =-20547.051 grad(E)=23.096 E(BOND)=1836.468 E(ANGL)=1099.646 | | E(DIHE)=606.392 E(IMPR)=86.184 E(VDW )=1916.190 E(ELEC)=-26954.084 | | E(HARM)=821.578 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=33.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18343.038 E(kin)=3140.361 temperature=175.912 | | Etotal =-21483.399 grad(E)=20.355 E(BOND)=1540.761 E(ANGL)=919.565 | | E(DIHE)=601.578 E(IMPR)=76.358 E(VDW )=1961.616 E(ELEC)=-27328.997 | | E(HARM)=702.362 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=36.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=847.299 E(kin)=228.159 temperature=12.781 | | Etotal =723.904 grad(E)=1.830 E(BOND)=138.769 E(ANGL)=121.544 | | E(DIHE)=4.595 E(IMPR)=5.377 E(VDW )=70.257 E(ELEC)=312.020 | | E(HARM)=277.963 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17549.799 E(kin)=3652.873 temperature=204.621 | | Etotal =-21202.671 grad(E)=22.347 E(BOND)=1614.137 E(ANGL)=1073.138 | | E(DIHE)=613.916 E(IMPR)=80.114 E(VDW )=1979.367 E(ELEC)=-27346.029 | | E(HARM)=737.753 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=38.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17319.352 E(kin)=3626.339 temperature=203.134 | | Etotal =-20945.691 grad(E)=22.038 E(BOND)=1680.785 E(ANGL)=1020.004 | | E(DIHE)=612.536 E(IMPR)=86.481 E(VDW )=1963.381 E(ELEC)=-27143.862 | | E(HARM)=791.405 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=35.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.420 E(kin)=142.251 temperature=7.968 | | Etotal =203.876 grad(E)=1.143 E(BOND)=108.400 E(ANGL)=74.045 | | E(DIHE)=3.122 E(IMPR)=4.048 E(VDW )=20.280 E(ELEC)=128.035 | | E(HARM)=23.340 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=2.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17831.195 E(kin)=3383.350 temperature=189.523 | | Etotal =-21214.545 grad(E)=21.197 E(BOND)=1610.773 E(ANGL)=969.785 | | E(DIHE)=607.057 E(IMPR)=81.420 E(VDW )=1962.498 E(ELEC)=-27236.430 | | E(HARM)=746.884 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=36.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=792.661 E(kin)=308.528 temperature=17.283 | | Etotal =595.889 grad(E)=1.742 E(BOND)=142.847 E(ANGL)=112.472 | | E(DIHE)=6.742 E(IMPR)=6.947 E(VDW )=51.715 E(ELEC)=255.820 | | E(HARM)=202.204 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=2.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17406.194 E(kin)=3531.736 temperature=197.835 | | Etotal =-20937.930 grad(E)=21.907 E(BOND)=1680.996 E(ANGL)=1002.758 | | E(DIHE)=614.201 E(IMPR)=86.177 E(VDW )=2004.282 E(ELEC)=-27189.477 | | E(HARM)=817.327 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=41.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17501.993 E(kin)=3542.126 temperature=198.417 | | Etotal =-21044.119 grad(E)=21.766 E(BOND)=1655.693 E(ANGL)=1001.497 | | E(DIHE)=613.975 E(IMPR)=79.894 E(VDW )=1984.786 E(ELEC)=-27210.341 | | E(HARM)=787.008 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=36.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.128 E(kin)=99.425 temperature=5.569 | | Etotal =119.343 grad(E)=0.802 E(BOND)=84.144 E(ANGL)=49.305 | | E(DIHE)=1.337 E(IMPR)=3.241 E(VDW )=15.641 E(ELEC)=49.748 | | E(HARM)=32.528 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=3.958 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17721.461 E(kin)=3436.275 temperature=192.488 | | Etotal =-21157.736 grad(E)=21.386 E(BOND)=1625.746 E(ANGL)=980.355 | | E(DIHE)=609.363 E(IMPR)=80.911 E(VDW )=1969.928 E(ELEC)=-27227.733 | | E(HARM)=760.258 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=36.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=666.678 E(kin)=268.993 temperature=15.068 | | Etotal =497.920 grad(E)=1.520 E(BOND)=128.110 E(ANGL)=97.299 | | E(DIHE)=6.444 E(IMPR)=6.016 E(VDW )=44.440 E(ELEC)=211.200 | | E(HARM)=167.236 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17578.726 E(kin)=3739.257 temperature=209.460 | | Etotal =-21317.984 grad(E)=20.617 E(BOND)=1528.496 E(ANGL)=919.398 | | E(DIHE)=609.300 E(IMPR)=79.541 E(VDW )=1953.220 E(ELEC)=-27196.177 | | E(HARM)=743.504 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=36.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17464.322 E(kin)=3604.423 temperature=201.907 | | Etotal =-21068.745 grad(E)=21.789 E(BOND)=1651.990 E(ANGL)=1006.139 | | E(DIHE)=609.941 E(IMPR)=83.448 E(VDW )=2013.793 E(ELEC)=-27256.492 | | E(HARM)=776.741 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=38.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.584 E(kin)=71.843 temperature=4.024 | | Etotal =97.124 grad(E)=0.599 E(BOND)=80.021 E(ANGL)=37.111 | | E(DIHE)=3.519 E(IMPR)=2.896 E(VDW )=24.791 E(ELEC)=63.994 | | E(HARM)=21.478 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17657.176 E(kin)=3478.312 temperature=194.842 | | Etotal =-21135.488 grad(E)=21.487 E(BOND)=1632.307 E(ANGL)=986.801 | | E(DIHE)=609.508 E(IMPR)=81.545 E(VDW )=1980.894 E(ELEC)=-27234.923 | | E(HARM)=764.379 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=36.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=588.609 E(kin)=246.697 temperature=13.819 | | Etotal =435.645 grad(E)=1.361 E(BOND)=118.486 E(ANGL)=87.002 | | E(DIHE)=5.857 E(IMPR)=5.518 E(VDW )=44.672 E(ELEC)=186.099 | | E(HARM)=145.404 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00794 -4.20629 6.07512 velocity [A/ps] : 0.00133 0.00253 -0.01989 ang. mom. [amu A/ps] : -75909.14318-152422.23470 -35682.19592 kin. ener. [Kcal/mol] : 0.14454 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00794 -4.20629 6.07512 velocity [A/ps] : 0.02460 -0.00530 -0.01590 ang. mom. [amu A/ps] : -24593.29890 100087.07031 -36513.40178 kin. ener. [Kcal/mol] : 0.31718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00794 -4.20629 6.07512 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16733.604 E(kin)=5327.883 temperature=298.449 | | Etotal =-22061.487 grad(E)=20.148 E(BOND)=1528.496 E(ANGL)=919.398 | | E(DIHE)=609.300 E(IMPR)=79.541 E(VDW )=1953.220 E(ELEC)=-27196.177 | | E(HARM)=0.000 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=36.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13373.345 E(kin)=5150.625 temperature=288.519 | | Etotal =-18523.970 grad(E)=27.548 E(BOND)=2349.336 E(ANGL)=1429.977 | | E(DIHE)=627.530 E(IMPR)=109.347 E(VDW )=1860.947 E(ELEC)=-26219.781 | | E(HARM)=1257.380 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=52.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14804.374 E(kin)=4802.212 temperature=269.002 | | Etotal =-19606.587 grad(E)=25.390 E(BOND)=2032.104 E(ANGL)=1283.550 | | E(DIHE)=614.504 E(IMPR)=90.518 E(VDW )=1973.718 E(ELEC)=-26694.149 | | E(HARM)=1044.916 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=39.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1108.150 E(kin)=256.545 temperature=14.371 | | Etotal =975.607 grad(E)=1.659 E(BOND)=167.250 E(ANGL)=124.452 | | E(DIHE)=6.456 E(IMPR)=8.580 E(VDW )=93.804 E(ELEC)=412.958 | | E(HARM)=419.228 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=6.124 | | 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 793078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13728.988 E(kin)=5476.740 temperature=306.787 | | Etotal =-19205.728 grad(E)=27.064 E(BOND)=2200.062 E(ANGL)=1434.656 | | E(DIHE)=631.621 E(IMPR)=93.778 E(VDW )=2039.323 E(ELEC)=-26760.453 | | E(HARM)=1109.215 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=36.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13451.735 E(kin)=5424.155 temperature=303.841 | | Etotal =-18875.889 grad(E)=27.151 E(BOND)=2232.901 E(ANGL)=1413.598 | | E(DIHE)=632.385 E(IMPR)=96.853 E(VDW )=1955.639 E(ELEC)=-26426.765 | | E(HARM)=1168.772 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=40.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.748 E(kin)=120.562 temperature=6.753 | | Etotal =216.510 grad(E)=0.691 E(BOND)=116.466 E(ANGL)=56.577 | | E(DIHE)=4.540 E(IMPR)=4.482 E(VDW )=62.887 E(ELEC)=190.597 | | E(HARM)=39.450 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14128.055 E(kin)=5113.183 temperature=286.422 | | Etotal =-19241.238 grad(E)=26.270 E(BOND)=2132.503 E(ANGL)=1348.574 | | E(DIHE)=623.445 E(IMPR)=93.685 E(VDW )=1964.678 E(ELEC)=-26560.457 | | E(HARM)=1106.844 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=40.413 | | 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)=1040.418 E(kin)=369.971 temperature=20.724 | | Etotal =795.502 grad(E)=1.546 E(BOND)=175.637 E(ANGL)=116.502 | | E(DIHE)=10.539 E(IMPR)=7.542 E(VDW )=80.366 E(ELEC)=348.287 | | E(HARM)=304.121 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=5.682 | | 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 792905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13612.029 E(kin)=5237.248 temperature=293.372 | | Etotal =-18849.276 grad(E)=27.598 E(BOND)=2241.734 E(ANGL)=1483.624 | | E(DIHE)=631.774 E(IMPR)=90.076 E(VDW )=2027.738 E(ELEC)=-26546.782 | | E(HARM)=1171.263 E(CDIH)=12.222 E(NCS )=0.000 E(NOE )=39.074 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13702.558 E(kin)=5330.019 temperature=298.568 | | Etotal =-19032.577 grad(E)=26.837 E(BOND)=2186.004 E(ANGL)=1405.577 | | E(DIHE)=633.159 E(IMPR)=91.770 E(VDW )=1991.929 E(ELEC)=-26547.991 | | E(HARM)=1155.181 E(CDIH)=11.378 E(NCS )=0.000 E(NOE )=40.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.277 E(kin)=102.827 temperature=5.760 | | Etotal =125.888 grad(E)=0.658 E(BOND)=113.718 E(ANGL)=46.361 | | E(DIHE)=2.249 E(IMPR)=3.206 E(VDW )=33.793 E(ELEC)=90.440 | | E(HARM)=37.786 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=1.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13986.222 E(kin)=5185.462 temperature=290.471 | | Etotal =-19171.684 grad(E)=26.459 E(BOND)=2150.336 E(ANGL)=1367.575 | | E(DIHE)=626.683 E(IMPR)=93.047 E(VDW )=1973.762 E(ELEC)=-26556.302 | | E(HARM)=1122.956 E(CDIH)=9.844 E(NCS )=0.000 E(NOE )=40.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=873.827 E(kin)=324.384 temperature=18.171 | | Etotal =660.939 grad(E)=1.345 E(BOND)=159.725 E(ANGL)=102.406 | | E(DIHE)=9.834 E(IMPR)=6.493 E(VDW )=69.652 E(ELEC)=289.189 | | E(HARM)=250.309 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=4.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13738.128 E(kin)=5638.954 temperature=315.874 | | Etotal =-19377.082 grad(E)=25.457 E(BOND)=1996.783 E(ANGL)=1318.291 | | E(DIHE)=622.790 E(IMPR)=89.673 E(VDW )=2014.790 E(ELEC)=-26602.317 | | E(HARM)=1123.729 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=48.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13671.173 E(kin)=5384.705 temperature=301.631 | | Etotal =-19055.878 grad(E)=26.842 E(BOND)=2182.633 E(ANGL)=1408.530 | | E(DIHE)=628.944 E(IMPR)=88.358 E(VDW )=2007.826 E(ELEC)=-26580.171 | | E(HARM)=1154.620 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=41.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.301 E(kin)=90.610 temperature=5.076 | | Etotal =97.639 grad(E)=0.642 E(BOND)=115.749 E(ANGL)=46.033 | | E(DIHE)=4.180 E(IMPR)=4.390 E(VDW )=25.792 E(ELEC)=95.428 | | E(HARM)=10.079 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13907.460 E(kin)=5235.273 temperature=293.261 | | Etotal =-19142.733 grad(E)=26.555 E(BOND)=2158.411 E(ANGL)=1377.814 | | E(DIHE)=627.248 E(IMPR)=91.875 E(VDW )=1982.278 E(ELEC)=-26562.269 | | E(HARM)=1130.872 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=40.694 | | 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 200 steps ----------------------- | E(kin)+E(total)=769.192 E(kin)=297.346 temperature=16.656 | | Etotal =576.652 grad(E)=1.219 E(BOND)=150.596 E(ANGL)=93.325 | | E(DIHE)=8.824 E(IMPR)=6.369 E(VDW )=63.423 E(ELEC)=255.159 | | E(HARM)=217.266 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=4.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00484 -4.20466 6.07529 velocity [A/ps] : -0.00111 -0.00247 -0.02714 ang. mom. [amu A/ps] : 64787.69503 13031.50200 157058.04977 kin. ener. [Kcal/mol] : 0.26613 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00484 -4.20466 6.07529 velocity [A/ps] : 0.00130 -0.00385 0.02331 ang. mom. [amu A/ps] :-138932.74707 -25217.49019 75279.73995 kin. ener. [Kcal/mol] : 0.20042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00484 -4.20466 6.07529 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13439.947 E(kin)=7060.863 temperature=395.524 | | Etotal =-20500.811 grad(E)=24.954 E(BOND)=1996.783 E(ANGL)=1318.291 | | E(DIHE)=622.790 E(IMPR)=89.673 E(VDW )=2014.790 E(ELEC)=-26602.317 | | E(HARM)=0.000 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=48.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9583.832 E(kin)=6851.762 temperature=383.811 | | Etotal =-16435.594 grad(E)=31.841 E(BOND)=2952.051 E(ANGL)=1892.105 | | E(DIHE)=632.708 E(IMPR)=117.666 E(VDW )=1826.823 E(ELEC)=-25643.081 | | E(HARM)=1713.585 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=60.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11203.226 E(kin)=6504.669 temperature=364.368 | | Etotal =-17707.895 grad(E)=29.827 E(BOND)=2550.642 E(ANGL)=1687.808 | | E(DIHE)=626.631 E(IMPR)=100.469 E(VDW )=1934.479 E(ELEC)=-26038.133 | | E(HARM)=1366.148 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=49.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1277.793 E(kin)=299.520 temperature=16.778 | | Etotal =1118.090 grad(E)=1.617 E(BOND)=188.592 E(ANGL)=153.729 | | E(DIHE)=4.556 E(IMPR)=14.270 E(VDW )=124.996 E(ELEC)=408.433 | | E(HARM)=562.829 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=3.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9826.351 E(kin)=7227.547 temperature=404.861 | | Etotal =-17053.898 grad(E)=31.764 E(BOND)=2817.196 E(ANGL)=1864.140 | | E(DIHE)=643.458 E(IMPR)=98.108 E(VDW )=2026.909 E(ELEC)=-26077.997 | | E(HARM)=1517.803 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=43.629 | | 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)=-9574.635 E(kin)=7192.087 temperature=402.874 | | Etotal =-16766.722 grad(E)=31.640 E(BOND)=2796.178 E(ANGL)=1848.887 | | E(DIHE)=638.501 E(IMPR)=106.785 E(VDW )=1927.535 E(ELEC)=-25707.340 | | E(HARM)=1563.052 E(CDIH)=14.288 E(NCS )=0.000 E(NOE )=45.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.451 E(kin)=135.741 temperature=7.604 | | Etotal =219.960 grad(E)=0.664 E(BOND)=142.007 E(ANGL)=69.254 | | E(DIHE)=3.041 E(IMPR)=4.252 E(VDW )=77.546 E(ELEC)=211.789 | | E(HARM)=61.639 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=8.254 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10388.931 E(kin)=6848.378 temperature=383.621 | | Etotal =-17237.309 grad(E)=30.734 E(BOND)=2673.410 E(ANGL)=1768.347 | | E(DIHE)=632.566 E(IMPR)=103.627 E(VDW )=1931.007 E(ELEC)=-25872.737 | | E(HARM)=1464.600 E(CDIH)=14.240 E(NCS )=0.000 E(NOE )=47.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1220.669 E(kin)=414.976 temperature=23.245 | | Etotal =933.116 grad(E)=1.533 E(BOND)=207.216 E(ANGL)=143.878 | | E(DIHE)=7.087 E(IMPR)=10.992 E(VDW )=104.071 E(ELEC)=364.955 | | E(HARM)=412.287 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=6.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9735.222 E(kin)=7034.859 temperature=394.067 | | Etotal =-16770.081 grad(E)=31.538 E(BOND)=2627.920 E(ANGL)=1906.917 | | E(DIHE)=645.879 E(IMPR)=110.688 E(VDW )=1993.672 E(ELEC)=-25694.855 | | E(HARM)=1580.325 E(CDIH)=14.404 E(NCS )=0.000 E(NOE )=44.969 | | 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)=-9895.025 E(kin)=7118.812 temperature=398.770 | | Etotal =-17013.837 grad(E)=31.219 E(BOND)=2717.517 E(ANGL)=1796.478 | | E(DIHE)=644.687 E(IMPR)=99.742 E(VDW )=2017.719 E(ELEC)=-25900.727 | | E(HARM)=1549.015 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=47.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.459 E(kin)=109.407 temperature=6.129 | | Etotal =143.548 grad(E)=0.617 E(BOND)=114.644 E(ANGL)=65.064 | | E(DIHE)=2.938 E(IMPR)=4.797 E(VDW )=26.140 E(ELEC)=102.697 | | E(HARM)=33.366 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=7.614 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10224.295 E(kin)=6938.523 temperature=388.671 | | Etotal =-17162.818 grad(E)=30.895 E(BOND)=2688.112 E(ANGL)=1777.724 | | E(DIHE)=636.606 E(IMPR)=102.332 E(VDW )=1959.911 E(ELEC)=-25882.067 | | E(HARM)=1492.738 E(CDIH)=14.234 E(NCS )=0.000 E(NOE )=47.591 | | 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 150 steps ----------------------- | E(kin)+E(total)=1024.314 E(kin)=367.485 temperature=20.585 | | Etotal =773.587 grad(E)=1.321 E(BOND)=182.864 E(ANGL)=124.047 | | E(DIHE)=8.307 E(IMPR)=9.569 E(VDW )=95.494 E(ELEC)=304.112 | | E(HARM)=339.522 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=7.032 | | 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 793650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9940.232 E(kin)=7441.222 temperature=416.830 | | Etotal =-17381.454 grad(E)=29.823 E(BOND)=2550.383 E(ANGL)=1713.547 | | E(DIHE)=631.791 E(IMPR)=113.362 E(VDW )=1950.651 E(ELEC)=-25872.497 | | E(HARM)=1465.566 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=52.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9738.860 E(kin)=7184.950 temperature=402.475 | | Etotal =-16923.810 grad(E)=31.298 E(BOND)=2719.688 E(ANGL)=1813.968 | | E(DIHE)=641.794 E(IMPR)=110.038 E(VDW )=1991.141 E(ELEC)=-25808.764 | | E(HARM)=1548.554 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=44.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.996 E(kin)=111.667 temperature=6.255 | | Etotal =157.000 grad(E)=0.670 E(BOND)=142.151 E(ANGL)=56.213 | | E(DIHE)=5.875 E(IMPR)=2.243 E(VDW )=29.562 E(ELEC)=108.614 | | E(HARM)=50.276 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10102.937 E(kin)=7000.129 temperature=392.122 | | Etotal =-17103.066 grad(E)=30.996 E(BOND)=2696.006 E(ANGL)=1786.785 | | E(DIHE)=637.903 E(IMPR)=104.259 E(VDW )=1967.719 E(ELEC)=-25863.741 | | E(HARM)=1506.692 E(CDIH)=14.380 E(NCS )=0.000 E(NOE )=46.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=912.299 E(kin)=340.276 temperature=19.061 | | Etotal =682.423 grad(E)=1.205 E(BOND)=174.121 E(ANGL)=112.147 | | E(DIHE)=8.089 E(IMPR)=9.004 E(VDW )=85.092 E(ELEC)=270.776 | | E(HARM)=296.095 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=6.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00742 -4.19921 6.07503 velocity [A/ps] : -0.02096 -0.08926 0.02025 ang. mom. [amu A/ps] : 30489.65663 -54874.60082 -45009.64963 kin. ener. [Kcal/mol] : 3.15496 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2322 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00742 -4.19921 6.07503 velocity [A/ps] : 0.01614 -0.02003 0.01895 ang. mom. [amu A/ps] :-256662.97159-323593.62043 -82353.88326 kin. ener. [Kcal/mol] : 0.36525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00742 -4.19921 6.07503 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9992.504 E(kin)=8854.516 temperature=495.998 | | Etotal =-18847.020 grad(E)=29.300 E(BOND)=2550.383 E(ANGL)=1713.547 | | E(DIHE)=631.791 E(IMPR)=113.362 E(VDW )=1950.651 E(ELEC)=-25872.497 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=52.129 | | 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 792584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5636.212 E(kin)=8510.853 temperature=476.747 | | Etotal =-14147.065 grad(E)=35.775 E(BOND)=3431.769 E(ANGL)=2334.685 | | E(DIHE)=652.427 E(IMPR)=135.043 E(VDW )=1750.392 E(ELEC)=-24681.194 | | E(HARM)=2153.175 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=64.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7557.756 E(kin)=8202.594 temperature=459.479 | | Etotal =-15760.349 grad(E)=33.402 E(BOND)=3083.039 E(ANGL)=2068.353 | | E(DIHE)=641.403 E(IMPR)=116.478 E(VDW )=1904.673 E(ELEC)=-25292.090 | | E(HARM)=1649.899 E(CDIH)=13.342 E(NCS )=0.000 E(NOE )=54.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1454.466 E(kin)=311.668 temperature=17.459 | | Etotal =1321.967 grad(E)=1.544 E(BOND)=215.340 E(ANGL)=158.972 | | E(DIHE)=7.888 E(IMPR)=10.431 E(VDW )=133.502 E(ELEC)=413.104 | | E(HARM)=706.201 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=5.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5826.967 E(kin)=9018.456 temperature=505.181 | | Etotal =-14845.423 grad(E)=35.406 E(BOND)=3368.885 E(ANGL)=2306.719 | | E(DIHE)=658.255 E(IMPR)=116.057 E(VDW )=1856.798 E(ELEC)=-25082.072 | | E(HARM)=1851.162 E(CDIH)=23.491 E(NCS )=0.000 E(NOE )=55.282 | | 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)=-5544.440 E(kin)=8971.476 temperature=502.549 | | Etotal =-14515.915 grad(E)=35.420 E(BOND)=3358.647 E(ANGL)=2281.494 | | E(DIHE)=656.242 E(IMPR)=130.561 E(VDW )=1831.265 E(ELEC)=-24775.362 | | E(HARM)=1929.568 E(CDIH)=17.336 E(NCS )=0.000 E(NOE )=54.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.346 E(kin)=140.125 temperature=7.849 | | Etotal =220.086 grad(E)=0.455 E(BOND)=91.645 E(ANGL)=62.671 | | E(DIHE)=1.960 E(IMPR)=9.444 E(VDW )=34.510 E(ELEC)=106.112 | | E(HARM)=101.419 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=8.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6551.098 E(kin)=8587.035 temperature=481.014 | | Etotal =-15138.132 grad(E)=34.411 E(BOND)=3220.843 E(ANGL)=2174.924 | | E(DIHE)=648.822 E(IMPR)=123.519 E(VDW )=1867.969 E(ELEC)=-25033.726 | | E(HARM)=1789.734 E(CDIH)=15.339 E(NCS )=0.000 E(NOE )=54.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1442.262 E(kin)=454.072 temperature=25.435 | | Etotal =1133.654 grad(E)=1.521 E(BOND)=215.349 E(ANGL)=161.112 | | E(DIHE)=9.385 E(IMPR)=12.190 E(VDW )=104.183 E(ELEC)=397.126 | | E(HARM)=523.504 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=7.235 | | 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 791400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5822.974 E(kin)=8863.152 temperature=496.481 | | Etotal =-14686.126 grad(E)=35.168 E(BOND)=3381.111 E(ANGL)=2295.549 | | E(DIHE)=663.751 E(IMPR)=121.952 E(VDW )=1949.966 E(ELEC)=-25099.796 | | E(HARM)=1921.145 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=69.172 | | 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)=-5905.268 E(kin)=8919.766 temperature=499.653 | | Etotal =-14825.034 grad(E)=35.094 E(BOND)=3330.043 E(ANGL)=2255.379 | | E(DIHE)=655.570 E(IMPR)=115.930 E(VDW )=1944.204 E(ELEC)=-25094.797 | | E(HARM)=1897.631 E(CDIH)=15.215 E(NCS )=0.000 E(NOE )=55.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.528 E(kin)=93.321 temperature=5.227 | | Etotal =105.057 grad(E)=0.481 E(BOND)=90.184 E(ANGL)=55.107 | | E(DIHE)=4.522 E(IMPR)=3.384 E(VDW )=23.331 E(ELEC)=56.362 | | E(HARM)=25.318 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6335.821 E(kin)=8697.945 temperature=487.227 | | Etotal =-15033.766 grad(E)=34.639 E(BOND)=3257.243 E(ANGL)=2201.742 | | E(DIHE)=651.072 E(IMPR)=120.990 E(VDW )=1893.381 E(ELEC)=-25054.083 | | E(HARM)=1825.699 E(CDIH)=15.298 E(NCS )=0.000 E(NOE )=54.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1216.630 E(kin)=406.152 temperature=22.751 | | Etotal =939.278 grad(E)=1.313 E(BOND)=190.467 E(ANGL)=140.554 | | E(DIHE)=8.698 E(IMPR)=10.755 E(VDW )=93.322 E(ELEC)=327.150 | | E(HARM)=430.703 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=6.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6050.152 E(kin)=9202.852 temperature=515.510 | | Etotal =-15253.004 grad(E)=33.652 E(BOND)=3084.638 E(ANGL)=2113.255 | | E(DIHE)=657.167 E(IMPR)=124.136 E(VDW )=1922.008 E(ELEC)=-25012.991 | | E(HARM)=1796.341 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=48.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5912.959 E(kin)=8971.239 temperature=502.536 | | Etotal =-14884.198 grad(E)=35.029 E(BOND)=3321.568 E(ANGL)=2244.731 | | E(DIHE)=655.486 E(IMPR)=125.291 E(VDW )=1930.332 E(ELEC)=-25111.327 | | E(HARM)=1884.389 E(CDIH)=17.169 E(NCS )=0.000 E(NOE )=48.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.979 E(kin)=86.841 temperature=4.865 | | Etotal =124.606 grad(E)=0.641 E(BOND)=91.470 E(ANGL)=63.350 | | E(DIHE)=5.497 E(IMPR)=4.369 E(VDW )=16.379 E(ELEC)=82.544 | | E(HARM)=43.338 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=7.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6230.106 E(kin)=8766.269 temperature=491.054 | | Etotal =-14996.374 grad(E)=34.736 E(BOND)=3273.324 E(ANGL)=2212.489 | | E(DIHE)=652.175 E(IMPR)=122.065 E(VDW )=1902.619 E(ELEC)=-25068.394 | | E(HARM)=1840.372 E(CDIH)=15.766 E(NCS )=0.000 E(NOE )=53.210 | | 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 200 steps ----------------------- | E(kin)+E(total)=1070.099 E(kin)=373.643 temperature=20.930 | | Etotal =818.388 grad(E)=1.193 E(BOND)=173.424 E(ANGL)=127.147 | | E(DIHE)=8.243 E(IMPR)=9.747 E(VDW )=82.794 E(ELEC)=287.382 | | E(HARM)=374.492 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=7.696 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.01552 0.06751 0.04776 ang. mom. [amu A/ps] :-126366.41502-407482.87108 33096.30004 kin. ener. [Kcal/mol] : 2.53330 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: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5989 SELRPN: 0 atoms have been selected out of 5989 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 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= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.01096 0.00996 -0.04222 ang. mom. [amu A/ps] : -56787.43097 63757.94099 129325.77221 kin. ener. [Kcal/mol] : 0.71623 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/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 15077 exclusions, 5050 interactions(1-4) and 10027 GB exclusions NBONDS: found 791383 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)=-6704.008 E(kin)=9031.002 temperature=505.884 | | Etotal =-15735.010 grad(E)=33.165 E(BOND)=3084.638 E(ANGL)=2113.255 | | E(DIHE)=1971.502 E(IMPR)=124.136 E(VDW )=1922.008 E(ELEC)=-25012.991 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=48.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5516.885 E(kin)=8821.054 temperature=494.123 | | Etotal =-14337.939 grad(E)=34.505 E(BOND)=3134.179 E(ANGL)=2408.543 | | E(DIHE)=1813.361 E(IMPR)=159.051 E(VDW )=1563.555 E(ELEC)=-23491.300 | | E(HARM)=0.000 E(CDIH)=18.486 E(NCS )=0.000 E(NOE )=56.187 | | 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)=-6171.312 E(kin)=8774.391 temperature=491.509 | | Etotal =-14945.703 grad(E)=34.047 E(BOND)=3165.796 E(ANGL)=2308.519 | | E(DIHE)=1852.673 E(IMPR)=134.510 E(VDW )=1905.486 E(ELEC)=-24393.771 | | E(HARM)=0.000 E(CDIH)=21.609 E(NCS )=0.000 E(NOE )=59.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=402.252 E(kin)=118.839 temperature=6.657 | | Etotal =435.056 grad(E)=0.572 E(BOND)=102.830 E(ANGL)=89.957 | | E(DIHE)=38.998 E(IMPR)=9.384 E(VDW )=148.413 E(ELEC)=461.466 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4529.301 E(kin)=8864.209 temperature=496.541 | | Etotal =-13393.510 grad(E)=35.806 E(BOND)=3170.979 E(ANGL)=2653.942 | | E(DIHE)=1846.588 E(IMPR)=174.108 E(VDW )=794.681 E(ELEC)=-22113.496 | | E(HARM)=0.000 E(CDIH)=20.981 E(NCS )=0.000 E(NOE )=58.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4999.179 E(kin)=8810.080 temperature=493.509 | | Etotal =-13809.259 grad(E)=35.052 E(BOND)=3267.974 E(ANGL)=2506.205 | | E(DIHE)=1826.065 E(IMPR)=169.912 E(VDW )=1103.746 E(ELEC)=-22771.606 | | E(HARM)=0.000 E(CDIH)=18.972 E(NCS )=0.000 E(NOE )=69.474 | | 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)=295.451 E(kin)=95.958 temperature=5.375 | | Etotal =302.312 grad(E)=0.511 E(BOND)=100.225 E(ANGL)=89.997 | | E(DIHE)=10.899 E(IMPR)=11.615 E(VDW )=224.522 E(ELEC)=413.082 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=8.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5585.246 E(kin)=8792.235 temperature=492.509 | | Etotal =-14377.481 grad(E)=34.550 E(BOND)=3216.885 E(ANGL)=2407.362 | | E(DIHE)=1839.369 E(IMPR)=152.211 E(VDW )=1504.616 E(ELEC)=-23582.688 | | E(HARM)=0.000 E(CDIH)=20.291 E(NCS )=0.000 E(NOE )=64.474 | | 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 100 steps ----------------------- | E(kin)+E(total)=684.122 E(kin)=109.470 temperature=6.132 | | Etotal =680.595 grad(E)=0.740 E(BOND)=113.664 E(ANGL)=133.663 | | E(DIHE)=31.572 E(IMPR)=20.611 E(VDW )=443.751 E(ELEC)=921.764 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=9.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4168.981 E(kin)=8825.595 temperature=494.378 | | Etotal =-12994.575 grad(E)=36.296 E(BOND)=3228.511 E(ANGL)=2734.565 | | E(DIHE)=1840.123 E(IMPR)=177.856 E(VDW )=568.115 E(ELEC)=-21621.679 | | E(HARM)=0.000 E(CDIH)=14.005 E(NCS )=0.000 E(NOE )=63.929 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4340.582 E(kin)=8883.238 temperature=497.607 | | Etotal =-13223.820 grad(E)=35.573 E(BOND)=3314.809 E(ANGL)=2613.967 | | E(DIHE)=1843.457 E(IMPR)=172.760 E(VDW )=694.870 E(ELEC)=-21939.268 | | E(HARM)=0.000 E(CDIH)=16.478 E(NCS )=0.000 E(NOE )=59.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.540 E(kin)=105.296 temperature=5.898 | | Etotal =137.121 grad(E)=0.476 E(BOND)=93.223 E(ANGL)=63.644 | | E(DIHE)=9.656 E(IMPR)=4.340 E(VDW )=61.045 E(ELEC)=157.026 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=5.578 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5170.358 E(kin)=8822.570 temperature=494.208 | | Etotal =-13992.927 grad(E)=34.891 E(BOND)=3249.526 E(ANGL)=2476.231 | | E(DIHE)=1840.732 E(IMPR)=159.060 E(VDW )=1234.701 E(ELEC)=-23034.882 | | E(HARM)=0.000 E(CDIH)=19.020 E(NCS )=0.000 E(NOE )=62.685 | | 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)=812.106 E(kin)=116.298 temperature=6.515 | | Etotal =781.561 grad(E)=0.820 E(BOND)=116.794 E(ANGL)=150.819 | | E(DIHE)=26.445 E(IMPR)=19.578 E(VDW )=527.473 E(ELEC)=1083.898 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=8.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4028.452 E(kin)=8978.053 temperature=502.918 | | Etotal =-13006.505 grad(E)=35.647 E(BOND)=3246.119 E(ANGL)=2563.683 | | E(DIHE)=1852.527 E(IMPR)=181.260 E(VDW )=564.859 E(ELEC)=-21475.430 | | E(HARM)=0.000 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=48.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4081.354 E(kin)=8911.496 temperature=499.189 | | Etotal =-12992.850 grad(E)=35.836 E(BOND)=3336.300 E(ANGL)=2632.779 | | E(DIHE)=1842.623 E(IMPR)=177.726 E(VDW )=559.952 E(ELEC)=-21619.249 | | E(HARM)=0.000 E(CDIH)=20.079 E(NCS )=0.000 E(NOE )=56.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.991 E(kin)=89.962 temperature=5.039 | | Etotal =90.508 grad(E)=0.494 E(BOND)=79.457 E(ANGL)=55.185 | | E(DIHE)=7.182 E(IMPR)=10.121 E(VDW )=29.174 E(ELEC)=66.465 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=5.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4898.107 E(kin)=8844.801 temperature=495.453 | | Etotal =-13742.908 grad(E)=35.127 E(BOND)=3271.220 E(ANGL)=2515.368 | | E(DIHE)=1841.205 E(IMPR)=163.727 E(VDW )=1066.013 E(ELEC)=-22680.973 | | E(HARM)=0.000 E(CDIH)=19.284 E(NCS )=0.000 E(NOE )=61.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=846.949 E(kin)=116.833 temperature=6.545 | | Etotal =804.801 grad(E)=0.856 E(BOND)=114.982 E(ANGL)=149.721 | | E(DIHE)=23.196 E(IMPR)=19.453 E(VDW )=542.448 E(ELEC)=1121.599 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3975.896 E(kin)=8895.305 temperature=498.283 | | Etotal =-12871.201 grad(E)=35.807 E(BOND)=3387.716 E(ANGL)=2638.025 | | E(DIHE)=1844.453 E(IMPR)=174.687 E(VDW )=628.100 E(ELEC)=-21642.091 | | E(HARM)=0.000 E(CDIH)=23.760 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3996.577 E(kin)=8915.987 temperature=499.441 | | Etotal =-12912.564 grad(E)=35.936 E(BOND)=3366.070 E(ANGL)=2655.535 | | E(DIHE)=1849.966 E(IMPR)=182.450 E(VDW )=587.283 E(ELEC)=-21630.322 | | E(HARM)=0.000 E(CDIH)=20.402 E(NCS )=0.000 E(NOE )=56.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.393 E(kin)=56.912 temperature=3.188 | | Etotal =57.649 grad(E)=0.328 E(BOND)=75.498 E(ANGL)=64.741 | | E(DIHE)=9.029 E(IMPR)=8.268 E(VDW )=24.681 E(ELEC)=68.134 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=7.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4717.801 E(kin)=8859.038 temperature=496.251 | | Etotal =-13576.839 grad(E)=35.289 E(BOND)=3290.190 E(ANGL)=2543.401 | | E(DIHE)=1842.957 E(IMPR)=167.471 E(VDW )=970.267 E(ELEC)=-22470.843 | | E(HARM)=0.000 E(CDIH)=19.508 E(NCS )=0.000 E(NOE )=60.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=839.019 E(kin)=111.259 temperature=6.232 | | Etotal =793.186 grad(E)=0.844 E(BOND)=114.700 E(ANGL)=148.037 | | E(DIHE)=21.425 E(IMPR)=19.300 E(VDW )=521.719 E(ELEC)=1088.088 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=8.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3972.883 E(kin)=8977.306 temperature=502.876 | | Etotal =-12950.189 grad(E)=35.497 E(BOND)=3352.457 E(ANGL)=2632.777 | | E(DIHE)=1845.975 E(IMPR)=188.462 E(VDW )=595.823 E(ELEC)=-21626.387 | | E(HARM)=0.000 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=47.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3946.168 E(kin)=8927.863 temperature=500.106 | | Etotal =-12874.031 grad(E)=35.987 E(BOND)=3343.838 E(ANGL)=2660.837 | | E(DIHE)=1840.396 E(IMPR)=182.741 E(VDW )=632.154 E(ELEC)=-21623.030 | | E(HARM)=0.000 E(CDIH)=21.283 E(NCS )=0.000 E(NOE )=67.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.865 E(kin)=49.749 temperature=2.787 | | Etotal =51.489 grad(E)=0.246 E(BOND)=62.317 E(ANGL)=54.790 | | E(DIHE)=8.023 E(IMPR)=6.729 E(VDW )=25.458 E(ELEC)=63.420 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=10.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4589.195 E(kin)=8870.509 temperature=496.894 | | Etotal =-13459.704 grad(E)=35.405 E(BOND)=3299.131 E(ANGL)=2562.974 | | E(DIHE)=1842.530 E(IMPR)=170.016 E(VDW )=913.915 E(ELEC)=-22329.541 | | E(HARM)=0.000 E(CDIH)=19.804 E(NCS )=0.000 E(NOE )=61.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=818.163 E(kin)=106.704 temperature=5.977 | | Etotal =770.280 grad(E)=0.820 E(BOND)=109.592 E(ANGL)=143.799 | | E(DIHE)=19.854 E(IMPR)=18.717 E(VDW )=492.759 E(ELEC)=1042.648 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=9.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3854.278 E(kin)=8902.759 temperature=498.700 | | Etotal =-12757.038 grad(E)=36.275 E(BOND)=3463.897 E(ANGL)=2642.849 | | E(DIHE)=1848.897 E(IMPR)=179.242 E(VDW )=583.991 E(ELEC)=-21550.289 | | E(HARM)=0.000 E(CDIH)=21.802 E(NCS )=0.000 E(NOE )=52.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3889.072 E(kin)=8911.750 temperature=499.204 | | Etotal =-12800.822 grad(E)=35.997 E(BOND)=3345.906 E(ANGL)=2628.942 | | E(DIHE)=1844.979 E(IMPR)=176.731 E(VDW )=641.311 E(ELEC)=-21518.578 | | E(HARM)=0.000 E(CDIH)=22.649 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.377 E(kin)=59.473 temperature=3.331 | | Etotal =71.886 grad(E)=0.342 E(BOND)=65.838 E(ANGL)=45.341 | | E(DIHE)=8.974 E(IMPR)=4.887 E(VDW )=31.375 E(ELEC)=77.161 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=6.141 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4489.178 E(kin)=8876.401 temperature=497.224 | | Etotal =-13365.578 grad(E)=35.490 E(BOND)=3305.813 E(ANGL)=2572.398 | | E(DIHE)=1842.880 E(IMPR)=170.975 E(VDW )=874.972 E(ELEC)=-22213.689 | | E(HARM)=0.000 E(CDIH)=20.210 E(NCS )=0.000 E(NOE )=60.863 | | 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 350 steps ----------------------- | E(kin)+E(total)=796.333 E(kin)=102.337 temperature=5.733 | | Etotal =749.977 grad(E)=0.797 E(BOND)=105.744 E(ANGL)=136.201 | | E(DIHE)=18.711 E(IMPR)=17.585 E(VDW )=466.223 E(ELEC)=1006.575 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=8.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3750.416 E(kin)=8883.033 temperature=497.595 | | Etotal =-12633.448 grad(E)=36.349 E(BOND)=3365.971 E(ANGL)=2763.852 | | E(DIHE)=1838.592 E(IMPR)=174.274 E(VDW )=617.672 E(ELEC)=-21493.292 | | E(HARM)=0.000 E(CDIH)=26.337 E(NCS )=0.000 E(NOE )=73.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3782.648 E(kin)=8912.858 temperature=499.266 | | Etotal =-12695.505 grad(E)=36.093 E(BOND)=3344.050 E(ANGL)=2671.939 | | E(DIHE)=1844.728 E(IMPR)=183.052 E(VDW )=601.103 E(ELEC)=-21425.824 | | E(HARM)=0.000 E(CDIH)=21.490 E(NCS )=0.000 E(NOE )=63.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.724 E(kin)=54.432 temperature=3.049 | | Etotal =57.035 grad(E)=0.255 E(BOND)=67.994 E(ANGL)=55.881 | | E(DIHE)=6.369 E(IMPR)=4.165 E(VDW )=17.369 E(ELEC)=65.270 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=5.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4400.861 E(kin)=8880.958 temperature=497.479 | | Etotal =-13281.819 grad(E)=35.565 E(BOND)=3310.593 E(ANGL)=2584.841 | | E(DIHE)=1843.111 E(IMPR)=172.485 E(VDW )=840.738 E(ELEC)=-22115.206 | | E(HARM)=0.000 E(CDIH)=20.370 E(NCS )=0.000 E(NOE )=61.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=780.786 E(kin)=98.384 temperature=5.511 | | Etotal =735.985 grad(E)=0.777 E(BOND)=102.576 E(ANGL)=133.064 | | E(DIHE)=17.657 E(IMPR)=16.991 E(VDW )=445.460 E(ELEC)=977.225 | | E(HARM)=0.000 E(CDIH)=5.006 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 741682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3765.941 E(kin)=8803.993 temperature=493.168 | | Etotal =-12569.934 grad(E)=36.566 E(BOND)=3428.443 E(ANGL)=2722.127 | | E(DIHE)=1841.087 E(IMPR)=168.012 E(VDW )=543.064 E(ELEC)=-21353.499 | | E(HARM)=0.000 E(CDIH)=20.382 E(NCS )=0.000 E(NOE )=60.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3708.238 E(kin)=8928.135 temperature=500.122 | | Etotal =-12636.373 grad(E)=36.154 E(BOND)=3361.774 E(ANGL)=2650.643 | | E(DIHE)=1830.996 E(IMPR)=167.216 E(VDW )=589.270 E(ELEC)=-21323.457 | | E(HARM)=0.000 E(CDIH)=21.732 E(NCS )=0.000 E(NOE )=65.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.901 E(kin)=58.642 temperature=3.285 | | Etotal =68.974 grad(E)=0.330 E(BOND)=79.957 E(ANGL)=39.586 | | E(DIHE)=10.120 E(IMPR)=8.346 E(VDW )=25.797 E(ELEC)=68.110 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=10.220 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4323.903 E(kin)=8886.200 temperature=497.772 | | Etotal =-13210.103 grad(E)=35.631 E(BOND)=3316.279 E(ANGL)=2592.152 | | E(DIHE)=1841.765 E(IMPR)=171.899 E(VDW )=812.797 E(ELEC)=-22027.234 | | E(HARM)=0.000 E(CDIH)=20.521 E(NCS )=0.000 E(NOE )=61.717 | | 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 450 steps ----------------------- | E(kin)+E(total)=767.739 E(kin)=95.947 temperature=5.375 | | Etotal =723.299 grad(E)=0.764 E(BOND)=101.596 E(ANGL)=127.829 | | E(DIHE)=17.407 E(IMPR)=16.343 E(VDW )=427.441 E(ELEC)=954.615 | | E(HARM)=0.000 E(CDIH)=5.031 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 | ------------------------------------------------------------------------------- NBONDS: found 739582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3634.534 E(kin)=8947.606 temperature=501.212 | | Etotal =-12582.139 grad(E)=35.826 E(BOND)=3388.957 E(ANGL)=2652.169 | | E(DIHE)=1825.268 E(IMPR)=185.809 E(VDW )=590.472 E(ELEC)=-21294.205 | | E(HARM)=0.000 E(CDIH)=14.308 E(NCS )=0.000 E(NOE )=55.083 | | 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)=-3669.348 E(kin)=8910.772 temperature=499.149 | | Etotal =-12580.120 grad(E)=36.146 E(BOND)=3357.093 E(ANGL)=2675.088 | | E(DIHE)=1837.958 E(IMPR)=180.534 E(VDW )=570.040 E(ELEC)=-21283.089 | | E(HARM)=0.000 E(CDIH)=21.468 E(NCS )=0.000 E(NOE )=60.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.453 E(kin)=61.253 temperature=3.431 | | Etotal =63.043 grad(E)=0.380 E(BOND)=74.232 E(ANGL)=48.220 | | E(DIHE)=8.991 E(IMPR)=4.548 E(VDW )=28.006 E(ELEC)=63.562 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=5.064 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4258.448 E(kin)=8888.657 temperature=497.910 | | Etotal =-13147.105 grad(E)=35.682 E(BOND)=3320.361 E(ANGL)=2600.445 | | E(DIHE)=1841.384 E(IMPR)=172.763 E(VDW )=788.522 E(ELEC)=-21952.819 | | E(HARM)=0.000 E(CDIH)=20.616 E(NCS )=0.000 E(NOE )=61.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=754.422 E(kin)=93.353 temperature=5.229 | | Etotal =712.013 grad(E)=0.751 E(BOND)=99.953 E(ANGL)=124.731 | | E(DIHE)=16.796 E(IMPR)=15.785 E(VDW )=412.090 E(ELEC)=932.953 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=8.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3689.709 E(kin)=8889.628 temperature=497.965 | | Etotal =-12579.337 grad(E)=35.607 E(BOND)=3382.281 E(ANGL)=2647.785 | | E(DIHE)=1844.156 E(IMPR)=178.765 E(VDW )=639.441 E(ELEC)=-21355.535 | | E(HARM)=0.000 E(CDIH)=23.122 E(NCS )=0.000 E(NOE )=60.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3698.297 E(kin)=8930.074 temperature=500.230 | | Etotal =-12628.370 grad(E)=36.050 E(BOND)=3351.303 E(ANGL)=2669.469 | | E(DIHE)=1827.536 E(IMPR)=180.469 E(VDW )=570.419 E(ELEC)=-21310.427 | | E(HARM)=0.000 E(CDIH)=20.429 E(NCS )=0.000 E(NOE )=62.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.354 E(kin)=71.792 temperature=4.021 | | Etotal =77.065 grad(E)=0.496 E(BOND)=66.271 E(ANGL)=64.887 | | E(DIHE)=6.230 E(IMPR)=7.505 E(VDW )=45.978 E(ELEC)=75.178 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=4.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4207.525 E(kin)=8892.422 temperature=498.121 | | Etotal =-13099.947 grad(E)=35.716 E(BOND)=3323.174 E(ANGL)=2606.720 | | E(DIHE)=1840.125 E(IMPR)=173.463 E(VDW )=768.694 E(ELEC)=-21894.420 | | E(HARM)=0.000 E(CDIH)=20.599 E(NCS )=0.000 E(NOE )=61.697 | | 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 550 steps ----------------------- | E(kin)+E(total)=737.178 E(kin)=92.374 temperature=5.174 | | Etotal =695.452 grad(E)=0.739 E(BOND)=97.779 E(ANGL)=122.148 | | E(DIHE)=16.608 E(IMPR)=15.380 E(VDW )=398.125 E(ELEC)=908.787 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=8.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3727.622 E(kin)=9050.930 temperature=507.000 | | Etotal =-12778.552 grad(E)=35.501 E(BOND)=3339.507 E(ANGL)=2551.548 | | E(DIHE)=1847.788 E(IMPR)=170.530 E(VDW )=614.336 E(ELEC)=-21381.606 | | E(HARM)=0.000 E(CDIH)=18.066 E(NCS )=0.000 E(NOE )=61.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3695.777 E(kin)=8936.169 temperature=500.572 | | Etotal =-12631.947 grad(E)=36.003 E(BOND)=3348.317 E(ANGL)=2619.605 | | E(DIHE)=1850.808 E(IMPR)=176.677 E(VDW )=607.066 E(ELEC)=-21312.748 | | E(HARM)=0.000 E(CDIH)=18.022 E(NCS )=0.000 E(NOE )=60.306 | | 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)=34.264 E(kin)=61.623 temperature=3.452 | | Etotal =72.346 grad(E)=0.409 E(BOND)=77.487 E(ANGL)=50.682 | | E(DIHE)=7.388 E(IMPR)=5.034 E(VDW )=21.928 E(ELEC)=64.190 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4164.879 E(kin)=8896.068 temperature=498.325 | | Etotal =-13060.947 grad(E)=35.740 E(BOND)=3325.269 E(ANGL)=2607.794 | | E(DIHE)=1841.015 E(IMPR)=173.731 E(VDW )=755.225 E(ELEC)=-21845.947 | | E(HARM)=0.000 E(CDIH)=20.384 E(NCS )=0.000 E(NOE )=61.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=719.895 E(kin)=91.019 temperature=5.099 | | Etotal =678.613 grad(E)=0.721 E(BOND)=96.502 E(ANGL)=117.913 | | E(DIHE)=16.313 E(IMPR)=14.823 E(VDW )=383.836 E(ELEC)=885.018 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=8.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3635.923 E(kin)=8990.048 temperature=503.590 | | Etotal =-12625.971 grad(E)=36.000 E(BOND)=3387.604 E(ANGL)=2563.139 | | E(DIHE)=1844.867 E(IMPR)=175.929 E(VDW )=542.017 E(ELEC)=-21204.448 | | E(HARM)=0.000 E(CDIH)=17.547 E(NCS )=0.000 E(NOE )=47.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3663.498 E(kin)=8915.097 temperature=499.391 | | Etotal =-12578.594 grad(E)=35.993 E(BOND)=3317.939 E(ANGL)=2622.137 | | E(DIHE)=1837.772 E(IMPR)=173.358 E(VDW )=585.582 E(ELEC)=-21188.569 | | E(HARM)=0.000 E(CDIH)=20.013 E(NCS )=0.000 E(NOE )=53.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.828 E(kin)=60.653 temperature=3.398 | | Etotal =79.845 grad(E)=0.314 E(BOND)=62.744 E(ANGL)=45.057 | | E(DIHE)=7.598 E(IMPR)=4.939 E(VDW )=26.838 E(ELEC)=76.499 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4126.311 E(kin)=8897.531 temperature=498.407 | | Etotal =-13023.843 grad(E)=35.759 E(BOND)=3324.705 E(ANGL)=2608.897 | | E(DIHE)=1840.766 E(IMPR)=173.703 E(VDW )=742.175 E(ELEC)=-21795.380 | | E(HARM)=0.000 E(CDIH)=20.356 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=704.647 E(kin)=89.196 temperature=4.996 | | Etotal =664.908 grad(E)=0.702 E(BOND)=94.355 E(ANGL)=114.038 | | E(DIHE)=15.838 E(IMPR)=14.308 E(VDW )=371.613 E(ELEC)=868.413 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=8.258 | | 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 739114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3576.572 E(kin)=8944.389 temperature=501.032 | | Etotal =-12520.961 grad(E)=36.198 E(BOND)=3389.548 E(ANGL)=2698.424 | | E(DIHE)=1872.611 E(IMPR)=187.842 E(VDW )=716.696 E(ELEC)=-21472.380 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=67.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3586.251 E(kin)=8918.025 temperature=499.555 | | Etotal =-12504.276 grad(E)=36.090 E(BOND)=3346.610 E(ANGL)=2664.771 | | E(DIHE)=1854.482 E(IMPR)=175.225 E(VDW )=613.847 E(ELEC)=-21239.251 | | E(HARM)=0.000 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=60.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.809 E(kin)=62.902 temperature=3.524 | | Etotal =63.491 grad(E)=0.281 E(BOND)=69.484 E(ANGL)=45.157 | | E(DIHE)=8.919 E(IMPR)=12.206 E(VDW )=57.209 E(ELEC)=90.681 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=7.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4087.736 E(kin)=8898.995 temperature=498.489 | | Etotal =-12986.731 grad(E)=35.783 E(BOND)=3326.270 E(ANGL)=2612.888 | | E(DIHE)=1841.746 E(IMPR)=173.811 E(VDW )=733.009 E(ELEC)=-21755.656 | | E(HARM)=0.000 E(CDIH)=20.305 E(NCS )=0.000 E(NOE )=60.896 | | 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 700 steps ----------------------- | E(kin)+E(total)=693.165 E(kin)=87.739 temperature=4.915 | | Etotal =654.764 grad(E)=0.686 E(BOND)=92.972 E(ANGL)=111.483 | | E(DIHE)=15.845 E(IMPR)=14.174 E(VDW )=359.942 E(ELEC)=849.338 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=8.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3795.573 E(kin)=8862.981 temperature=496.472 | | Etotal =-12658.553 grad(E)=36.161 E(BOND)=3368.437 E(ANGL)=2628.977 | | E(DIHE)=1836.941 E(IMPR)=162.117 E(VDW )=655.334 E(ELEC)=-21390.282 | | E(HARM)=0.000 E(CDIH)=24.831 E(NCS )=0.000 E(NOE )=55.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3712.559 E(kin)=8952.340 temperature=501.477 | | Etotal =-12664.900 grad(E)=35.879 E(BOND)=3325.003 E(ANGL)=2631.993 | | E(DIHE)=1853.514 E(IMPR)=168.454 E(VDW )=655.425 E(ELEC)=-21378.317 | | E(HARM)=0.000 E(CDIH)=21.157 E(NCS )=0.000 E(NOE )=57.871 | | 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)=63.509 E(kin)=53.535 temperature=2.999 | | Etotal =72.189 grad(E)=0.226 E(BOND)=53.480 E(ANGL)=42.763 | | E(DIHE)=12.946 E(IMPR)=9.134 E(VDW )=46.324 E(ELEC)=53.876 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=8.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4062.724 E(kin)=8902.552 temperature=498.688 | | Etotal =-12965.276 grad(E)=35.789 E(BOND)=3326.185 E(ANGL)=2614.162 | | E(DIHE)=1842.530 E(IMPR)=173.454 E(VDW )=727.837 E(ELEC)=-21730.500 | | E(HARM)=0.000 E(CDIH)=20.362 E(NCS )=0.000 E(NOE )=60.694 | | 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 750 steps ----------------------- | E(kin)+E(total)=676.368 E(kin)=86.908 temperature=4.868 | | Etotal =637.909 grad(E)=0.666 E(BOND)=90.875 E(ANGL)=108.372 | | E(DIHE)=15.941 E(IMPR)=13.959 E(VDW )=348.480 E(ELEC)=826.037 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=8.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3752.094 E(kin)=8988.630 temperature=503.510 | | Etotal =-12740.724 grad(E)=35.635 E(BOND)=3200.617 E(ANGL)=2657.929 | | E(DIHE)=1842.865 E(IMPR)=181.579 E(VDW )=680.261 E(ELEC)=-21381.591 | | E(HARM)=0.000 E(CDIH)=16.645 E(NCS )=0.000 E(NOE )=60.971 | | 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)=-3777.383 E(kin)=8921.969 temperature=499.776 | | Etotal =-12699.352 grad(E)=35.798 E(BOND)=3308.477 E(ANGL)=2617.382 | | E(DIHE)=1837.564 E(IMPR)=175.376 E(VDW )=630.465 E(ELEC)=-21351.345 | | E(HARM)=0.000 E(CDIH)=22.797 E(NCS )=0.000 E(NOE )=59.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.202 E(kin)=55.905 temperature=3.132 | | Etotal =55.626 grad(E)=0.264 E(BOND)=61.211 E(ANGL)=32.099 | | E(DIHE)=11.517 E(IMPR)=7.025 E(VDW )=26.404 E(ELEC)=45.050 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=7.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4044.890 E(kin)=8903.765 temperature=498.756 | | Etotal =-12948.655 grad(E)=35.790 E(BOND)=3325.079 E(ANGL)=2614.363 | | E(DIHE)=1842.220 E(IMPR)=173.574 E(VDW )=721.751 E(ELEC)=-21706.803 | | E(HARM)=0.000 E(CDIH)=20.514 E(NCS )=0.000 E(NOE )=60.647 | | 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 800 steps ----------------------- | E(kin)+E(total)=658.535 E(kin)=85.431 temperature=4.786 | | Etotal =621.153 grad(E)=0.648 E(BOND)=89.413 E(ANGL)=105.240 | | E(DIHE)=15.747 E(IMPR)=13.637 E(VDW )=338.301 E(ELEC)=805.134 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=8.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3690.654 E(kin)=8946.162 temperature=501.131 | | Etotal =-12636.816 grad(E)=35.997 E(BOND)=3351.803 E(ANGL)=2611.227 | | E(DIHE)=1832.845 E(IMPR)=177.481 E(VDW )=741.219 E(ELEC)=-21424.838 | | E(HARM)=0.000 E(CDIH)=14.715 E(NCS )=0.000 E(NOE )=58.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3756.605 E(kin)=8918.718 temperature=499.594 | | Etotal =-12675.323 grad(E)=35.772 E(BOND)=3308.592 E(ANGL)=2674.954 | | E(DIHE)=1832.717 E(IMPR)=183.203 E(VDW )=753.926 E(ELEC)=-21507.697 | | E(HARM)=0.000 E(CDIH)=20.454 E(NCS )=0.000 E(NOE )=58.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.913 E(kin)=62.752 temperature=3.515 | | Etotal =67.259 grad(E)=0.283 E(BOND)=63.326 E(ANGL)=43.931 | | E(DIHE)=7.468 E(IMPR)=4.380 E(VDW )=25.696 E(ELEC)=49.812 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4027.932 E(kin)=8904.645 temperature=498.806 | | Etotal =-12932.577 grad(E)=35.789 E(BOND)=3324.109 E(ANGL)=2617.927 | | E(DIHE)=1841.661 E(IMPR)=174.141 E(VDW )=723.644 E(ELEC)=-21695.091 | | E(HARM)=0.000 E(CDIH)=20.511 E(NCS )=0.000 E(NOE )=60.522 | | 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 850 steps ----------------------- | E(kin)+E(total)=642.492 E(kin)=84.339 temperature=4.724 | | Etotal =606.249 grad(E)=0.632 E(BOND)=88.178 E(ANGL)=103.638 | | E(DIHE)=15.546 E(IMPR)=13.464 E(VDW )=328.347 E(ELEC)=782.592 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=8.103 | | 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 742346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3721.062 E(kin)=9077.528 temperature=508.490 | | Etotal =-12798.590 grad(E)=35.044 E(BOND)=3208.311 E(ANGL)=2559.253 | | E(DIHE)=1826.026 E(IMPR)=180.906 E(VDW )=625.280 E(ELEC)=-21269.146 | | E(HARM)=0.000 E(CDIH)=17.188 E(NCS )=0.000 E(NOE )=53.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.004 E(kin)=8930.799 temperature=500.271 | | Etotal =-12600.803 grad(E)=35.817 E(BOND)=3310.077 E(ANGL)=2631.395 | | E(DIHE)=1827.528 E(IMPR)=179.925 E(VDW )=703.040 E(ELEC)=-21326.641 | | E(HARM)=0.000 E(CDIH)=19.978 E(NCS )=0.000 E(NOE )=53.895 | | 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)=29.500 E(kin)=73.952 temperature=4.143 | | Etotal =80.096 grad(E)=0.411 E(BOND)=50.961 E(ANGL)=45.493 | | E(DIHE)=10.115 E(IMPR)=8.062 E(VDW )=65.929 E(ELEC)=80.607 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=6.124 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-4008.047 E(kin)=8906.098 temperature=498.887 | | Etotal =-12914.145 grad(E)=35.790 E(BOND)=3323.329 E(ANGL)=2618.676 | | E(DIHE)=1840.876 E(IMPR)=174.462 E(VDW )=722.499 E(ELEC)=-21674.622 | | E(HARM)=0.000 E(CDIH)=20.481 E(NCS )=0.000 E(NOE )=60.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=629.788 E(kin)=84.010 temperature=4.706 | | Etotal =594.349 grad(E)=0.622 E(BOND)=86.591 E(ANGL)=101.334 | | E(DIHE)=15.634 E(IMPR)=13.289 E(VDW )=319.509 E(ELEC)=765.447 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=8.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3729.049 E(kin)=8896.372 temperature=498.342 | | Etotal =-12625.421 grad(E)=35.448 E(BOND)=3301.042 E(ANGL)=2695.665 | | E(DIHE)=1838.434 E(IMPR)=188.746 E(VDW )=580.114 E(ELEC)=-21312.726 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=64.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3710.501 E(kin)=8923.392 temperature=499.856 | | Etotal =-12633.892 grad(E)=35.769 E(BOND)=3298.333 E(ANGL)=2613.271 | | E(DIHE)=1823.915 E(IMPR)=175.205 E(VDW )=626.714 E(ELEC)=-21254.269 | | E(HARM)=0.000 E(CDIH)=22.731 E(NCS )=0.000 E(NOE )=60.208 | | 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)=14.972 E(kin)=52.782 temperature=2.957 | | Etotal =56.173 grad(E)=0.397 E(BOND)=51.663 E(ANGL)=51.986 | | E(DIHE)=18.446 E(IMPR)=6.517 E(VDW )=22.844 E(ELEC)=47.249 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=6.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3992.387 E(kin)=8907.008 temperature=498.938 | | Etotal =-12899.395 grad(E)=35.789 E(BOND)=3322.014 E(ANGL)=2618.391 | | E(DIHE)=1839.983 E(IMPR)=174.501 E(VDW )=717.458 E(ELEC)=-21652.498 | | E(HARM)=0.000 E(CDIH)=20.599 E(NCS )=0.000 E(NOE )=60.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=616.591 E(kin)=82.751 temperature=4.635 | | Etotal =582.015 grad(E)=0.612 E(BOND)=85.293 E(ANGL)=99.357 | | E(DIHE)=16.242 E(IMPR)=13.021 E(VDW )=311.766 E(ELEC)=750.999 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=8.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3567.180 E(kin)=8891.638 temperature=498.077 | | Etotal =-12458.818 grad(E)=35.731 E(BOND)=3281.241 E(ANGL)=2635.853 | | E(DIHE)=1821.718 E(IMPR)=166.090 E(VDW )=593.554 E(ELEC)=-21056.816 | | E(HARM)=0.000 E(CDIH)=34.984 E(NCS )=0.000 E(NOE )=64.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3623.784 E(kin)=8907.017 temperature=498.939 | | Etotal =-12530.801 grad(E)=35.781 E(BOND)=3298.821 E(ANGL)=2658.036 | | E(DIHE)=1821.346 E(IMPR)=181.374 E(VDW )=621.469 E(ELEC)=-21197.545 | | E(HARM)=0.000 E(CDIH)=23.340 E(NCS )=0.000 E(NOE )=62.359 | | 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)=40.782 E(kin)=47.619 temperature=2.667 | | Etotal =58.553 grad(E)=0.303 E(BOND)=47.432 E(ANGL)=43.585 | | E(DIHE)=10.277 E(IMPR)=5.866 E(VDW )=19.114 E(ELEC)=64.547 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=3.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3973.957 E(kin)=8907.008 temperature=498.938 | | Etotal =-12880.965 grad(E)=35.789 E(BOND)=3320.854 E(ANGL)=2620.373 | | E(DIHE)=1839.051 E(IMPR)=174.845 E(VDW )=712.658 E(ELEC)=-21629.750 | | E(HARM)=0.000 E(CDIH)=20.736 E(NCS )=0.000 E(NOE )=60.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=606.393 E(kin)=81.355 temperature=4.557 | | Etotal =573.087 grad(E)=0.601 E(BOND)=83.960 E(ANGL)=97.713 | | E(DIHE)=16.504 E(IMPR)=12.847 E(VDW )=304.621 E(ELEC)=738.809 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3669.419 E(kin)=8853.457 temperature=495.938 | | Etotal =-12522.875 grad(E)=35.730 E(BOND)=3293.200 E(ANGL)=2688.437 | | E(DIHE)=1819.624 E(IMPR)=183.648 E(VDW )=599.826 E(ELEC)=-21194.369 | | E(HARM)=0.000 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=70.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3599.002 E(kin)=8937.448 temperature=500.643 | | Etotal =-12536.450 grad(E)=35.771 E(BOND)=3293.737 E(ANGL)=2626.713 | | E(DIHE)=1824.300 E(IMPR)=177.275 E(VDW )=569.924 E(ELEC)=-21109.295 | | E(HARM)=0.000 E(CDIH)=23.951 E(NCS )=0.000 E(NOE )=56.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.314 E(kin)=55.624 temperature=3.116 | | Etotal =79.085 grad(E)=0.343 E(BOND)=46.673 E(ANGL)=41.061 | | E(DIHE)=6.439 E(IMPR)=6.376 E(VDW )=41.701 E(ELEC)=99.154 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=11.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3956.102 E(kin)=8908.458 temperature=499.019 | | Etotal =-12864.560 grad(E)=35.788 E(BOND)=3319.563 E(ANGL)=2620.675 | | E(DIHE)=1838.349 E(IMPR)=174.960 E(VDW )=705.862 E(ELEC)=-21604.967 | | E(HARM)=0.000 E(CDIH)=20.889 E(NCS )=0.000 E(NOE )=60.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=597.272 E(kin)=80.578 temperature=4.514 | | Etotal =564.331 grad(E)=0.591 E(BOND)=82.769 E(ANGL)=95.788 | | E(DIHE)=16.470 E(IMPR)=12.625 E(VDW )=298.968 E(ELEC)=729.794 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3589.652 E(kin)=9056.915 temperature=507.335 | | Etotal =-12646.566 grad(E)=35.460 E(BOND)=3196.514 E(ANGL)=2613.440 | | E(DIHE)=1810.268 E(IMPR)=178.906 E(VDW )=640.876 E(ELEC)=-21168.529 | | E(HARM)=0.000 E(CDIH)=19.852 E(NCS )=0.000 E(NOE )=62.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3576.886 E(kin)=8921.581 temperature=499.754 | | Etotal =-12498.468 grad(E)=35.759 E(BOND)=3296.136 E(ANGL)=2642.804 | | E(DIHE)=1824.672 E(IMPR)=179.316 E(VDW )=606.383 E(ELEC)=-21131.707 | | E(HARM)=0.000 E(CDIH)=21.829 E(NCS )=0.000 E(NOE )=62.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.478 E(kin)=53.060 temperature=2.972 | | Etotal =60.458 grad(E)=0.287 E(BOND)=44.510 E(ANGL)=47.611 | | E(DIHE)=5.945 E(IMPR)=4.086 E(VDW )=28.012 E(ELEC)=58.121 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=8.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3938.865 E(kin)=8909.054 temperature=499.053 | | Etotal =-12847.919 grad(E)=35.786 E(BOND)=3318.498 E(ANGL)=2621.681 | | E(DIHE)=1837.727 E(IMPR)=175.158 E(VDW )=701.340 E(ELEC)=-21583.455 | | E(HARM)=0.000 E(CDIH)=20.932 E(NCS )=0.000 E(NOE )=60.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=588.925 E(kin)=79.581 temperature=4.458 | | Etotal =556.754 grad(E)=0.581 E(BOND)=81.567 E(ANGL)=94.247 | | E(DIHE)=16.391 E(IMPR)=12.398 E(VDW )=292.889 E(ELEC)=719.904 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=8.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3703.458 E(kin)=8886.839 temperature=497.808 | | Etotal =-12590.297 grad(E)=35.872 E(BOND)=3188.911 E(ANGL)=2666.955 | | E(DIHE)=1841.388 E(IMPR)=170.725 E(VDW )=558.134 E(ELEC)=-21104.743 | | E(HARM)=0.000 E(CDIH)=24.078 E(NCS )=0.000 E(NOE )=64.255 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3672.248 E(kin)=8937.578 temperature=500.650 | | Etotal =-12609.825 grad(E)=35.685 E(BOND)=3279.043 E(ANGL)=2619.562 | | E(DIHE)=1817.479 E(IMPR)=177.806 E(VDW )=615.590 E(ELEC)=-21206.886 | | E(HARM)=0.000 E(CDIH)=23.694 E(NCS )=0.000 E(NOE )=63.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.138 E(kin)=58.542 temperature=3.279 | | Etotal =56.771 grad(E)=0.302 E(BOND)=57.281 E(ANGL)=42.790 | | E(DIHE)=7.152 E(IMPR)=6.904 E(VDW )=39.373 E(ELEC)=53.772 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3927.273 E(kin)=8910.295 temperature=499.122 | | Etotal =-12837.567 grad(E)=35.782 E(BOND)=3316.783 E(ANGL)=2621.589 | | E(DIHE)=1836.847 E(IMPR)=175.274 E(VDW )=697.611 E(ELEC)=-21567.082 | | E(HARM)=0.000 E(CDIH)=21.052 E(NCS )=0.000 E(NOE )=60.359 | | 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 1150 steps ----------------------- | E(kin)+E(total)=578.563 E(kin)=78.998 temperature=4.425 | | Etotal =546.805 grad(E)=0.572 E(BOND)=81.063 E(ANGL)=92.608 | | E(DIHE)=16.621 E(IMPR)=12.223 E(VDW )=287.102 E(ELEC)=708.345 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=8.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3643.020 E(kin)=8967.404 temperature=502.321 | | Etotal =-12610.424 grad(E)=35.422 E(BOND)=3209.992 E(ANGL)=2593.357 | | E(DIHE)=1844.983 E(IMPR)=188.804 E(VDW )=664.565 E(ELEC)=-21183.099 | | E(HARM)=0.000 E(CDIH)=18.767 E(NCS )=0.000 E(NOE )=52.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3677.918 E(kin)=8919.326 temperature=499.628 | | Etotal =-12597.244 grad(E)=35.606 E(BOND)=3270.425 E(ANGL)=2644.061 | | E(DIHE)=1830.815 E(IMPR)=184.476 E(VDW )=589.817 E(ELEC)=-21192.481 | | E(HARM)=0.000 E(CDIH)=20.017 E(NCS )=0.000 E(NOE )=55.626 | | 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)=23.030 E(kin)=42.830 temperature=2.399 | | Etotal =45.569 grad(E)=0.142 E(BOND)=51.022 E(ANGL)=42.592 | | E(DIHE)=6.655 E(IMPR)=4.348 E(VDW )=42.982 E(ELEC)=41.606 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=6.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3916.883 E(kin)=8910.671 temperature=499.143 | | Etotal =-12827.554 grad(E)=35.775 E(BOND)=3314.851 E(ANGL)=2622.525 | | E(DIHE)=1836.595 E(IMPR)=175.657 E(VDW )=693.120 E(ELEC)=-21551.474 | | E(HARM)=0.000 E(CDIH)=21.009 E(NCS )=0.000 E(NOE )=60.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=568.588 E(kin)=77.848 temperature=4.361 | | Etotal =537.522 grad(E)=0.561 E(BOND)=80.571 E(ANGL)=91.184 | | E(DIHE)=16.372 E(IMPR)=12.139 E(VDW )=282.018 E(ELEC)=697.511 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=8.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3627.132 E(kin)=8927.831 temperature=500.105 | | Etotal =-12554.964 grad(E)=35.723 E(BOND)=3239.407 E(ANGL)=2658.909 | | E(DIHE)=1815.917 E(IMPR)=174.905 E(VDW )=623.518 E(ELEC)=-21144.556 | | E(HARM)=0.000 E(CDIH)=13.543 E(NCS )=0.000 E(NOE )=63.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3618.462 E(kin)=8924.173 temperature=499.900 | | Etotal =-12542.635 grad(E)=35.689 E(BOND)=3273.263 E(ANGL)=2643.134 | | E(DIHE)=1822.060 E(IMPR)=179.185 E(VDW )=656.002 E(ELEC)=-21195.437 | | E(HARM)=0.000 E(CDIH)=20.095 E(NCS )=0.000 E(NOE )=59.062 | | 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)=27.888 E(kin)=44.701 temperature=2.504 | | Etotal =48.603 grad(E)=0.174 E(BOND)=45.265 E(ANGL)=52.454 | | E(DIHE)=11.301 E(IMPR)=7.637 E(VDW )=65.802 E(ELEC)=37.259 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=8.858 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3904.946 E(kin)=8911.211 temperature=499.174 | | Etotal =-12816.157 grad(E)=35.771 E(BOND)=3313.187 E(ANGL)=2623.350 | | E(DIHE)=1836.014 E(IMPR)=175.798 E(VDW )=691.635 E(ELEC)=-21537.232 | | E(HARM)=0.000 E(CDIH)=20.973 E(NCS )=0.000 E(NOE )=60.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=560.189 E(kin)=76.843 temperature=4.304 | | Etotal =529.703 grad(E)=0.551 E(BOND)=79.878 E(ANGL)=90.046 | | E(DIHE)=16.448 E(IMPR)=12.011 E(VDW )=276.729 E(ELEC)=687.011 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=8.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3508.886 E(kin)=8942.967 temperature=500.952 | | Etotal =-12451.853 grad(E)=35.893 E(BOND)=3296.457 E(ANGL)=2622.886 | | E(DIHE)=1847.017 E(IMPR)=190.364 E(VDW )=576.233 E(ELEC)=-21063.006 | | E(HARM)=0.000 E(CDIH)=19.169 E(NCS )=0.000 E(NOE )=59.028 | | 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)=-3568.729 E(kin)=8912.143 temperature=499.226 | | Etotal =-12480.872 grad(E)=35.710 E(BOND)=3273.437 E(ANGL)=2621.457 | | E(DIHE)=1843.496 E(IMPR)=179.969 E(VDW )=606.640 E(ELEC)=-21084.192 | | E(HARM)=0.000 E(CDIH)=19.055 E(NCS )=0.000 E(NOE )=59.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.960 E(kin)=52.967 temperature=2.967 | | Etotal =80.484 grad(E)=0.313 E(BOND)=51.013 E(ANGL)=35.152 | | E(DIHE)=12.153 E(IMPR)=6.004 E(VDW )=22.505 E(ELEC)=56.337 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3892.015 E(kin)=8911.247 temperature=499.176 | | Etotal =-12803.262 grad(E)=35.769 E(BOND)=3311.659 E(ANGL)=2623.277 | | E(DIHE)=1836.302 E(IMPR)=175.959 E(VDW )=688.366 E(ELEC)=-21519.808 | | E(HARM)=0.000 E(CDIH)=20.899 E(NCS )=0.000 E(NOE )=60.085 | | 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 1300 steps ----------------------- | E(kin)+E(total)=553.240 E(kin)=76.064 temperature=4.261 | | Etotal =523.641 grad(E)=0.544 E(BOND)=79.332 E(ANGL)=88.567 | | E(DIHE)=16.367 E(IMPR)=11.864 E(VDW )=271.883 E(ELEC)=679.369 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=8.124 | | 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 746593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3468.937 E(kin)=8797.199 temperature=492.787 | | Etotal =-12266.136 grad(E)=36.172 E(BOND)=3366.299 E(ANGL)=2650.674 | | E(DIHE)=1833.944 E(IMPR)=188.839 E(VDW )=552.616 E(ELEC)=-20929.532 | | E(HARM)=0.000 E(CDIH)=25.038 E(NCS )=0.000 E(NOE )=45.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3549.261 E(kin)=8919.131 temperature=499.617 | | Etotal =-12468.392 grad(E)=35.663 E(BOND)=3261.138 E(ANGL)=2605.123 | | E(DIHE)=1834.430 E(IMPR)=183.196 E(VDW )=556.248 E(ELEC)=-20981.860 | | E(HARM)=0.000 E(CDIH)=22.014 E(NCS )=0.000 E(NOE )=51.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.912 E(kin)=71.921 temperature=4.029 | | Etotal =89.062 grad(E)=0.214 E(BOND)=52.581 E(ANGL)=39.888 | | E(DIHE)=7.101 E(IMPR)=5.635 E(VDW )=32.870 E(ELEC)=52.524 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=5.797 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3879.320 E(kin)=8911.539 temperature=499.192 | | Etotal =-12790.859 grad(E)=35.765 E(BOND)=3309.787 E(ANGL)=2622.605 | | E(DIHE)=1836.232 E(IMPR)=176.227 E(VDW )=683.473 E(ELEC)=-21499.884 | | E(HARM)=0.000 E(CDIH)=20.940 E(NCS )=0.000 E(NOE )=59.761 | | 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 1350 steps ----------------------- | E(kin)+E(total)=546.842 E(kin)=75.929 temperature=4.253 | | Etotal =518.013 grad(E)=0.536 E(BOND)=79.082 E(ANGL)=87.317 | | E(DIHE)=16.123 E(IMPR)=11.772 E(VDW )=268.039 E(ELEC)=674.442 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=8.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3460.042 E(kin)=8978.597 temperature=502.948 | | Etotal =-12438.639 grad(E)=35.780 E(BOND)=3261.367 E(ANGL)=2638.450 | | E(DIHE)=1824.935 E(IMPR)=196.915 E(VDW )=511.838 E(ELEC)=-20945.890 | | E(HARM)=0.000 E(CDIH)=18.405 E(NCS )=0.000 E(NOE )=55.340 | | 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)=-3448.566 E(kin)=8928.395 temperature=500.136 | | Etotal =-12376.961 grad(E)=35.757 E(BOND)=3275.564 E(ANGL)=2615.377 | | E(DIHE)=1836.561 E(IMPR)=191.356 E(VDW )=573.826 E(ELEC)=-20957.563 | | E(HARM)=0.000 E(CDIH)=22.286 E(NCS )=0.000 E(NOE )=65.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.970 E(kin)=55.299 temperature=3.098 | | Etotal =55.955 grad(E)=0.226 E(BOND)=53.319 E(ANGL)=46.039 | | E(DIHE)=6.139 E(IMPR)=8.313 E(VDW )=26.309 E(ELEC)=43.151 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=9.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3863.936 E(kin)=8912.141 temperature=499.226 | | Etotal =-12776.077 grad(E)=35.765 E(BOND)=3308.565 E(ANGL)=2622.346 | | E(DIHE)=1836.244 E(IMPR)=176.767 E(VDW )=679.557 E(ELEC)=-21480.515 | | E(HARM)=0.000 E(CDIH)=20.988 E(NCS )=0.000 E(NOE )=59.970 | | 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 1400 steps ----------------------- | E(kin)+E(total)=542.919 E(kin)=75.354 temperature=4.221 | | Etotal =514.554 grad(E)=0.528 E(BOND)=78.565 E(ANGL)=86.195 | | E(DIHE)=15.875 E(IMPR)=11.999 E(VDW )=264.041 E(ELEC)=669.942 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3549.181 E(kin)=8837.512 temperature=495.045 | | Etotal =-12386.693 grad(E)=35.959 E(BOND)=3361.379 E(ANGL)=2622.126 | | E(DIHE)=1820.719 E(IMPR)=165.912 E(VDW )=561.195 E(ELEC)=-20992.411 | | E(HARM)=0.000 E(CDIH)=17.754 E(NCS )=0.000 E(NOE )=56.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3501.818 E(kin)=8933.960 temperature=500.448 | | Etotal =-12435.778 grad(E)=35.697 E(BOND)=3245.017 E(ANGL)=2595.281 | | E(DIHE)=1822.206 E(IMPR)=183.001 E(VDW )=575.531 E(ELEC)=-20940.394 | | E(HARM)=0.000 E(CDIH)=24.847 E(NCS )=0.000 E(NOE )=58.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.433 E(kin)=57.069 temperature=3.197 | | Etotal =63.506 grad(E)=0.306 E(BOND)=50.043 E(ANGL)=37.040 | | E(DIHE)=5.976 E(IMPR)=7.482 E(VDW )=31.498 E(ELEC)=49.682 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=5.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3851.449 E(kin)=8912.893 temperature=499.268 | | Etotal =-12764.343 grad(E)=35.762 E(BOND)=3306.374 E(ANGL)=2621.413 | | E(DIHE)=1835.760 E(IMPR)=176.982 E(VDW )=675.970 E(ELEC)=-21461.890 | | E(HARM)=0.000 E(CDIH)=21.121 E(NCS )=0.000 E(NOE )=59.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=537.584 E(kin)=74.904 temperature=4.196 | | Etotal =509.539 grad(E)=0.522 E(BOND)=78.615 E(ANGL)=85.118 | | E(DIHE)=15.847 E(IMPR)=11.926 E(VDW )=260.208 E(ELEC)=665.690 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3633.629 E(kin)=8924.504 temperature=499.918 | | Etotal =-12558.132 grad(E)=35.384 E(BOND)=3219.495 E(ANGL)=2676.154 | | E(DIHE)=1810.960 E(IMPR)=186.075 E(VDW )=622.872 E(ELEC)=-21148.798 | | E(HARM)=0.000 E(CDIH)=26.427 E(NCS )=0.000 E(NOE )=48.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3582.183 E(kin)=8938.331 temperature=500.693 | | Etotal =-12520.515 grad(E)=35.581 E(BOND)=3250.507 E(ANGL)=2618.049 | | E(DIHE)=1810.662 E(IMPR)=182.762 E(VDW )=594.929 E(ELEC)=-21054.249 | | E(HARM)=0.000 E(CDIH)=18.922 E(NCS )=0.000 E(NOE )=57.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.500 E(kin)=44.340 temperature=2.484 | | Etotal =57.421 grad(E)=0.232 E(BOND)=47.938 E(ANGL)=39.965 | | E(DIHE)=7.260 E(IMPR)=5.432 E(VDW )=28.770 E(ELEC)=72.833 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=6.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3842.474 E(kin)=8913.741 temperature=499.315 | | Etotal =-12756.215 grad(E)=35.756 E(BOND)=3304.512 E(ANGL)=2621.301 | | E(DIHE)=1834.923 E(IMPR)=177.175 E(VDW )=673.269 E(ELEC)=-21448.302 | | E(HARM)=0.000 E(CDIH)=21.048 E(NCS )=0.000 E(NOE )=59.860 | | 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 1500 steps ----------------------- | E(kin)+E(total)=530.800 E(kin)=74.229 temperature=4.158 | | Etotal =502.992 grad(E)=0.516 E(BOND)=78.432 E(ANGL)=84.007 | | E(DIHE)=16.273 E(IMPR)=11.813 E(VDW )=256.302 E(ELEC)=658.713 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=8.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3554.356 E(kin)=8960.588 temperature=501.939 | | Etotal =-12514.944 grad(E)=35.227 E(BOND)=3287.265 E(ANGL)=2550.797 | | E(DIHE)=1805.504 E(IMPR)=177.895 E(VDW )=555.196 E(ELEC)=-20971.677 | | E(HARM)=0.000 E(CDIH)=26.546 E(NCS )=0.000 E(NOE )=53.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3565.780 E(kin)=8916.423 temperature=499.465 | | Etotal =-12482.202 grad(E)=35.586 E(BOND)=3250.294 E(ANGL)=2612.826 | | E(DIHE)=1813.582 E(IMPR)=180.930 E(VDW )=577.815 E(ELEC)=-21002.298 | | E(HARM)=0.000 E(CDIH)=23.671 E(NCS )=0.000 E(NOE )=60.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.221 E(kin)=51.378 temperature=2.878 | | Etotal =55.926 grad(E)=0.256 E(BOND)=50.354 E(ANGL)=48.057 | | E(DIHE)=4.512 E(IMPR)=5.858 E(VDW )=24.425 E(ELEC)=53.844 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=4.471 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3833.548 E(kin)=8913.828 temperature=499.320 | | Etotal =-12747.376 grad(E)=35.751 E(BOND)=3302.763 E(ANGL)=2621.028 | | E(DIHE)=1834.235 E(IMPR)=177.296 E(VDW )=670.189 E(ELEC)=-21433.915 | | E(HARM)=0.000 E(CDIH)=21.133 E(NCS )=0.000 E(NOE )=59.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=524.495 E(kin)=73.605 temperature=4.123 | | Etotal =497.277 grad(E)=0.511 E(BOND)=78.273 E(ANGL)=83.104 | | E(DIHE)=16.466 E(IMPR)=11.688 E(VDW )=252.735 E(ELEC)=652.847 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=8.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3551.134 E(kin)=8844.517 temperature=495.438 | | Etotal =-12395.651 grad(E)=35.771 E(BOND)=3324.049 E(ANGL)=2578.159 | | E(DIHE)=1820.663 E(IMPR)=179.918 E(VDW )=596.862 E(ELEC)=-20986.528 | | E(HARM)=0.000 E(CDIH)=23.900 E(NCS )=0.000 E(NOE )=67.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3498.300 E(kin)=8923.119 temperature=499.841 | | Etotal =-12421.418 grad(E)=35.724 E(BOND)=3265.778 E(ANGL)=2635.273 | | E(DIHE)=1807.064 E(IMPR)=185.879 E(VDW )=557.935 E(ELEC)=-20955.762 | | E(HARM)=0.000 E(CDIH)=20.995 E(NCS )=0.000 E(NOE )=61.420 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.478 E(kin)=72.456 temperature=4.059 | | Etotal =75.277 grad(E)=0.288 E(BOND)=44.822 E(ANGL)=71.897 | | E(DIHE)=12.082 E(IMPR)=4.154 E(VDW )=14.857 E(ELEC)=40.801 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=5.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3823.072 E(kin)=8914.118 temperature=499.336 | | Etotal =-12737.190 grad(E)=35.750 E(BOND)=3301.607 E(ANGL)=2621.473 | | E(DIHE)=1833.386 E(IMPR)=177.564 E(VDW )=666.681 E(ELEC)=-21418.973 | | E(HARM)=0.000 E(CDIH)=21.128 E(NCS )=0.000 E(NOE )=59.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=519.569 E(kin)=73.587 temperature=4.122 | | Etotal =492.900 grad(E)=0.505 E(BOND)=77.713 E(ANGL)=82.814 | | E(DIHE)=17.017 E(IMPR)=11.623 E(VDW )=249.534 E(ELEC)=647.969 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=8.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3612.415 E(kin)=8973.410 temperature=502.658 | | Etotal =-12585.825 grad(E)=35.332 E(BOND)=3244.385 E(ANGL)=2520.311 | | E(DIHE)=1796.552 E(IMPR)=180.715 E(VDW )=546.916 E(ELEC)=-20961.036 | | E(HARM)=0.000 E(CDIH)=21.617 E(NCS )=0.000 E(NOE )=64.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3548.621 E(kin)=8936.589 temperature=500.595 | | Etotal =-12485.210 grad(E)=35.646 E(BOND)=3249.622 E(ANGL)=2617.212 | | E(DIHE)=1812.938 E(IMPR)=182.538 E(VDW )=538.803 E(ELEC)=-20968.761 | | E(HARM)=0.000 E(CDIH)=21.635 E(NCS )=0.000 E(NOE )=60.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.047 E(kin)=48.863 temperature=2.737 | | Etotal =71.761 grad(E)=0.207 E(BOND)=45.580 E(ANGL)=48.194 | | E(DIHE)=10.008 E(IMPR)=8.625 E(VDW )=50.850 E(ELEC)=36.130 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3814.755 E(kin)=8914.799 temperature=499.375 | | Etotal =-12729.554 grad(E)=35.747 E(BOND)=3300.032 E(ANGL)=2621.344 | | E(DIHE)=1832.766 E(IMPR)=177.715 E(VDW )=662.806 E(ELEC)=-21405.330 | | E(HARM)=0.000 E(CDIH)=21.144 E(NCS )=0.000 E(NOE )=59.970 | | 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 1650 steps ----------------------- | E(kin)+E(total)=513.875 E(kin)=73.062 temperature=4.093 | | Etotal =487.453 grad(E)=0.499 E(BOND)=77.452 E(ANGL)=81.983 | | E(DIHE)=17.208 E(IMPR)=11.575 E(VDW )=246.859 E(ELEC)=642.757 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=7.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3597.969 E(kin)=8923.060 temperature=499.837 | | Etotal =-12521.028 grad(E)=35.684 E(BOND)=3239.774 E(ANGL)=2665.747 | | E(DIHE)=1806.923 E(IMPR)=175.926 E(VDW )=582.762 E(ELEC)=-21063.367 | | E(HARM)=0.000 E(CDIH)=18.627 E(NCS )=0.000 E(NOE )=52.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3591.689 E(kin)=8923.772 temperature=499.877 | | Etotal =-12515.461 grad(E)=35.586 E(BOND)=3250.649 E(ANGL)=2612.731 | | E(DIHE)=1805.502 E(IMPR)=172.790 E(VDW )=595.975 E(ELEC)=-21037.574 | | E(HARM)=0.000 E(CDIH)=23.371 E(NCS )=0.000 E(NOE )=61.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.172 E(kin)=51.938 temperature=2.909 | | Etotal =54.647 grad(E)=0.313 E(BOND)=63.832 E(ANGL)=48.268 | | E(DIHE)=8.921 E(IMPR)=5.109 E(VDW )=35.108 E(ELEC)=61.795 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=6.008 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3808.194 E(kin)=8915.063 temperature=499.389 | | Etotal =-12723.257 grad(E)=35.742 E(BOND)=3298.579 E(ANGL)=2621.090 | | E(DIHE)=1831.964 E(IMPR)=177.570 E(VDW )=660.841 E(ELEC)=-21394.514 | | E(HARM)=0.000 E(CDIH)=21.209 E(NCS )=0.000 E(NOE )=60.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=507.674 E(kin)=72.545 temperature=4.064 | | Etotal =481.683 grad(E)=0.496 E(BOND)=77.536 E(ANGL)=81.204 | | E(DIHE)=17.634 E(IMPR)=11.468 E(VDW )=243.538 E(ELEC)=636.363 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=7.946 | | 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 755068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3682.421 E(kin)=8892.872 temperature=498.146 | | Etotal =-12575.293 grad(E)=35.778 E(BOND)=3269.517 E(ANGL)=2542.248 | | E(DIHE)=1799.680 E(IMPR)=176.988 E(VDW )=635.367 E(ELEC)=-21073.929 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=69.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3668.812 E(kin)=8937.108 temperature=500.624 | | Etotal =-12605.920 grad(E)=35.523 E(BOND)=3242.088 E(ANGL)=2584.836 | | E(DIHE)=1800.502 E(IMPR)=176.223 E(VDW )=596.508 E(ELEC)=-21082.016 | | E(HARM)=0.000 E(CDIH)=19.952 E(NCS )=0.000 E(NOE )=55.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.386 E(kin)=58.649 temperature=3.285 | | Etotal =55.654 grad(E)=0.272 E(BOND)=55.481 E(ANGL)=37.958 | | E(DIHE)=6.206 E(IMPR)=7.326 E(VDW )=33.523 E(ELEC)=43.650 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=5.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3804.212 E(kin)=8915.693 temperature=499.425 | | Etotal =-12719.905 grad(E)=35.736 E(BOND)=3296.965 E(ANGL)=2620.055 | | E(DIHE)=1831.065 E(IMPR)=177.531 E(VDW )=659.003 E(ELEC)=-21385.585 | | E(HARM)=0.000 E(CDIH)=21.173 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 1750 steps ----------------------- | E(kin)+E(total)=500.926 E(kin)=72.278 temperature=4.049 | | Etotal =475.247 grad(E)=0.492 E(BOND)=77.566 E(ANGL)=80.519 | | E(DIHE)=18.184 E(IMPR)=11.373 E(VDW )=240.340 E(ELEC)=629.407 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=7.916 | | 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 755125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3513.787 E(kin)=8853.189 temperature=495.923 | | Etotal =-12366.976 grad(E)=35.976 E(BOND)=3240.251 E(ANGL)=2682.991 | | E(DIHE)=1797.416 E(IMPR)=186.681 E(VDW )=657.556 E(ELEC)=-21024.332 | | E(HARM)=0.000 E(CDIH)=21.337 E(NCS )=0.000 E(NOE )=71.125 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3632.688 E(kin)=8903.710 temperature=498.753 | | Etotal =-12536.398 grad(E)=35.616 E(BOND)=3252.221 E(ANGL)=2575.363 | | E(DIHE)=1802.715 E(IMPR)=186.510 E(VDW )=614.403 E(ELEC)=-21054.310 | | E(HARM)=0.000 E(CDIH)=23.228 E(NCS )=0.000 E(NOE )=63.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.905 E(kin)=58.535 temperature=3.279 | | Etotal =85.006 grad(E)=0.337 E(BOND)=58.871 E(ANGL)=50.445 | | E(DIHE)=5.456 E(IMPR)=5.728 E(VDW )=27.636 E(ELEC)=61.776 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=8.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3799.447 E(kin)=8915.360 temperature=499.406 | | Etotal =-12714.807 grad(E)=35.732 E(BOND)=3295.722 E(ANGL)=2618.813 | | E(DIHE)=1830.278 E(IMPR)=177.781 E(VDW )=657.764 E(ELEC)=-21376.383 | | E(HARM)=0.000 E(CDIH)=21.230 E(NCS )=0.000 E(NOE )=59.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=494.788 E(kin)=71.959 temperature=4.031 | | Etotal =469.783 grad(E)=0.489 E(BOND)=77.458 E(ANGL)=80.174 | | E(DIHE)=18.548 E(IMPR)=11.350 E(VDW )=237.136 E(ELEC)=623.072 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=7.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3530.322 E(kin)=8969.603 temperature=502.444 | | Etotal =-12499.925 grad(E)=35.955 E(BOND)=3192.200 E(ANGL)=2667.304 | | E(DIHE)=1832.585 E(IMPR)=196.204 E(VDW )=621.942 E(ELEC)=-21120.269 | | E(HARM)=0.000 E(CDIH)=30.009 E(NCS )=0.000 E(NOE )=80.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3588.035 E(kin)=8932.552 temperature=500.369 | | Etotal =-12520.586 grad(E)=35.588 E(BOND)=3257.456 E(ANGL)=2607.395 | | E(DIHE)=1817.664 E(IMPR)=183.376 E(VDW )=623.961 E(ELEC)=-21098.565 | | E(HARM)=0.000 E(CDIH)=22.174 E(NCS )=0.000 E(NOE )=65.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.305 E(kin)=62.011 temperature=3.474 | | Etotal =76.646 grad(E)=0.269 E(BOND)=43.171 E(ANGL)=40.378 | | E(DIHE)=7.508 E(IMPR)=6.313 E(VDW )=37.242 E(ELEC)=44.356 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=11.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3793.733 E(kin)=8915.825 temperature=499.432 | | Etotal =-12709.558 grad(E)=35.729 E(BOND)=3294.688 E(ANGL)=2618.505 | | E(DIHE)=1829.937 E(IMPR)=177.932 E(VDW )=656.850 E(ELEC)=-21368.874 | | E(HARM)=0.000 E(CDIH)=21.256 E(NCS )=0.000 E(NOE )=60.149 | | 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 1850 steps ----------------------- | E(kin)+E(total)=489.355 E(kin)=71.762 temperature=4.020 | | Etotal =464.631 grad(E)=0.485 E(BOND)=76.983 E(ANGL)=79.383 | | E(DIHE)=18.450 E(IMPR)=11.280 E(VDW )=234.054 E(ELEC)=616.286 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=8.136 | | 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 753705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3513.404 E(kin)=8926.242 temperature=500.016 | | Etotal =-12439.646 grad(E)=36.069 E(BOND)=3225.544 E(ANGL)=2620.797 | | E(DIHE)=1825.938 E(IMPR)=178.827 E(VDW )=555.709 E(ELEC)=-20925.457 | | E(HARM)=0.000 E(CDIH)=12.873 E(NCS )=0.000 E(NOE )=66.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3547.129 E(kin)=8923.066 temperature=499.838 | | Etotal =-12470.195 grad(E)=35.648 E(BOND)=3268.139 E(ANGL)=2626.276 | | E(DIHE)=1820.249 E(IMPR)=182.923 E(VDW )=590.726 E(ELEC)=-21034.969 | | E(HARM)=0.000 E(CDIH)=18.451 E(NCS )=0.000 E(NOE )=58.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.898 E(kin)=57.442 temperature=3.218 | | Etotal =60.322 grad(E)=0.321 E(BOND)=61.066 E(ANGL)=58.362 | | E(DIHE)=5.021 E(IMPR)=5.189 E(VDW )=29.472 E(ELEC)=73.111 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=9.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3787.244 E(kin)=8916.015 temperature=499.443 | | Etotal =-12703.259 grad(E)=35.726 E(BOND)=3293.989 E(ANGL)=2618.709 | | E(DIHE)=1829.682 E(IMPR)=178.063 E(VDW )=655.110 E(ELEC)=-21360.087 | | E(HARM)=0.000 E(CDIH)=21.182 E(NCS )=0.000 E(NOE )=60.093 | | 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 1900 steps ----------------------- | E(kin)+E(total)=484.498 E(kin)=71.432 temperature=4.001 | | Etotal =460.179 grad(E)=0.481 E(BOND)=76.725 E(ANGL)=78.912 | | E(DIHE)=18.290 E(IMPR)=11.191 E(VDW )=231.246 E(ELEC)=610.583 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=8.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3522.767 E(kin)=8944.947 temperature=501.063 | | Etotal =-12467.714 grad(E)=35.801 E(BOND)=3225.782 E(ANGL)=2563.595 | | E(DIHE)=1830.710 E(IMPR)=196.171 E(VDW )=516.887 E(ELEC)=-20876.320 | | E(HARM)=0.000 E(CDIH)=19.035 E(NCS )=0.000 E(NOE )=56.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3537.677 E(kin)=8927.766 temperature=500.101 | | Etotal =-12465.443 grad(E)=35.661 E(BOND)=3252.442 E(ANGL)=2601.105 | | E(DIHE)=1831.400 E(IMPR)=188.486 E(VDW )=512.394 E(ELEC)=-20930.333 | | E(HARM)=0.000 E(CDIH)=20.587 E(NCS )=0.000 E(NOE )=58.476 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.576 E(kin)=61.900 temperature=3.467 | | Etotal =67.728 grad(E)=0.388 E(BOND)=63.794 E(ANGL)=51.725 | | E(DIHE)=9.308 E(IMPR)=10.498 E(VDW )=41.213 E(ELEC)=42.522 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=5.234 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3780.845 E(kin)=8916.316 temperature=499.460 | | Etotal =-12697.161 grad(E)=35.725 E(BOND)=3292.924 E(ANGL)=2618.258 | | E(DIHE)=1829.726 E(IMPR)=178.331 E(VDW )=651.451 E(ELEC)=-21349.068 | | E(HARM)=0.000 E(CDIH)=21.167 E(NCS )=0.000 E(NOE )=60.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=479.894 E(kin)=71.227 temperature=3.990 | | Etotal =455.923 grad(E)=0.479 E(BOND)=76.702 E(ANGL)=78.382 | | E(DIHE)=18.118 E(IMPR)=11.295 E(VDW )=229.469 E(ELEC)=606.558 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=8.128 | | 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 751457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3541.588 E(kin)=8857.127 temperature=496.144 | | Etotal =-12398.716 grad(E)=35.736 E(BOND)=3302.633 E(ANGL)=2524.735 | | E(DIHE)=1824.161 E(IMPR)=171.048 E(VDW )=588.535 E(ELEC)=-20894.992 | | E(HARM)=0.000 E(CDIH)=22.926 E(NCS )=0.000 E(NOE )=62.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3532.512 E(kin)=8925.158 temperature=499.955 | | Etotal =-12457.669 grad(E)=35.700 E(BOND)=3257.467 E(ANGL)=2571.935 | | E(DIHE)=1835.880 E(IMPR)=179.069 E(VDW )=569.780 E(ELEC)=-20953.590 | | E(HARM)=0.000 E(CDIH)=21.196 E(NCS )=0.000 E(NOE )=60.593 | | 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)=22.171 E(kin)=56.972 temperature=3.191 | | Etotal =60.926 grad(E)=0.357 E(BOND)=54.587 E(ANGL)=42.264 | | E(DIHE)=6.533 E(IMPR)=6.685 E(VDW )=23.461 E(ELEC)=46.099 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=7.416 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3774.636 E(kin)=8916.537 temperature=499.472 | | Etotal =-12691.174 grad(E)=35.724 E(BOND)=3292.038 E(ANGL)=2617.100 | | E(DIHE)=1829.880 E(IMPR)=178.349 E(VDW )=649.409 E(ELEC)=-21339.181 | | E(HARM)=0.000 E(CDIH)=21.167 E(NCS )=0.000 E(NOE )=60.065 | | 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 2000 steps ----------------------- | E(kin)+E(total)=475.454 E(kin)=70.919 temperature=3.973 | | Etotal =451.840 grad(E)=0.476 E(BOND)=76.428 E(ANGL)=78.020 | | E(DIHE)=17.945 E(IMPR)=11.203 E(VDW )=226.971 E(ELEC)=602.146 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=8.111 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5989 SELRPN: 0 atoms have been selected out of 5989 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.01987 0.06497 0.03011 ang. mom. [amu A/ps] :-294185.74330 6096.75509 -83153.31268 kin. ener. [Kcal/mol] : 1.97612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/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 15077 exclusions, 5050 interactions(1-4) and 10027 GB exclusions NBONDS: found 749985 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)=-774.800 E(kin)=8803.730 temperature=493.153 | | Etotal =-9578.530 grad(E)=45.280 E(BOND)=4774.056 E(ANGL)=2588.972 | | E(DIHE)=3040.269 E(IMPR)=239.467 E(VDW )=588.535 E(ELEC)=-20894.992 | | E(HARM)=0.000 E(CDIH)=22.926 E(NCS )=0.000 E(NOE )=62.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2194.356 E(kin)=8960.702 temperature=501.946 | | Etotal =-11155.058 grad(E)=39.281 E(BOND)=3358.494 E(ANGL)=2517.512 | | E(DIHE)=2916.462 E(IMPR)=224.436 E(VDW )=481.366 E(ELEC)=-20734.196 | | E(HARM)=0.000 E(CDIH)=18.248 E(NCS )=0.000 E(NOE )=62.619 | | 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)=-1926.074 E(kin)=9092.328 temperature=509.319 | | Etotal =-11018.402 grad(E)=39.476 E(BOND)=3473.496 E(ANGL)=2537.409 | | E(DIHE)=2941.611 E(IMPR)=223.306 E(VDW )=570.168 E(ELEC)=-20866.006 | | E(HARM)=0.000 E(CDIH)=26.518 E(NCS )=0.000 E(NOE )=75.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=351.436 E(kin)=277.037 temperature=15.519 | | Etotal =235.373 grad(E)=1.317 E(BOND)=179.916 E(ANGL)=92.460 | | E(DIHE)=34.237 E(IMPR)=9.753 E(VDW )=60.629 E(ELEC)=69.014 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=13.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2304.737 E(kin)=8938.034 temperature=500.676 | | Etotal =-11242.771 grad(E)=38.976 E(BOND)=3372.241 E(ANGL)=2476.470 | | E(DIHE)=2902.825 E(IMPR)=236.933 E(VDW )=528.434 E(ELEC)=-20860.266 | | E(HARM)=0.000 E(CDIH)=27.542 E(NCS )=0.000 E(NOE )=73.051 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2266.056 E(kin)=8938.711 temperature=500.714 | | Etotal =-11204.767 grad(E)=39.044 E(BOND)=3390.882 E(ANGL)=2473.599 | | E(DIHE)=2908.257 E(IMPR)=228.488 E(VDW )=546.703 E(ELEC)=-20851.688 | | E(HARM)=0.000 E(CDIH)=22.183 E(NCS )=0.000 E(NOE )=76.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.867 E(kin)=77.463 temperature=4.339 | | Etotal =70.878 grad(E)=0.188 E(BOND)=83.711 E(ANGL)=52.747 | | E(DIHE)=11.905 E(IMPR)=6.220 E(VDW )=24.475 E(ELEC)=61.714 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=7.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2096.065 E(kin)=9015.520 temperature=505.017 | | Etotal =-11111.585 grad(E)=39.260 E(BOND)=3432.189 E(ANGL)=2505.504 | | E(DIHE)=2924.934 E(IMPR)=225.897 E(VDW )=558.436 E(ELEC)=-20858.847 | | E(HARM)=0.000 E(CDIH)=24.350 E(NCS )=0.000 E(NOE )=75.953 | | 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 100 steps ----------------------- | E(kin)+E(total)=301.596 E(kin)=217.427 temperature=12.179 | | Etotal =197.218 grad(E)=0.965 E(BOND)=146.270 E(ANGL)=81.753 | | E(DIHE)=30.579 E(IMPR)=8.580 E(VDW )=47.698 E(ELEC)=65.856 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=10.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2225.873 E(kin)=9013.653 temperature=504.912 | | Etotal =-11239.526 grad(E)=38.893 E(BOND)=3362.204 E(ANGL)=2462.449 | | E(DIHE)=2884.173 E(IMPR)=237.044 E(VDW )=626.949 E(ELEC)=-20911.515 | | E(HARM)=0.000 E(CDIH)=20.208 E(NCS )=0.000 E(NOE )=78.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2308.329 E(kin)=8919.557 temperature=499.641 | | Etotal =-11227.886 grad(E)=38.903 E(BOND)=3354.185 E(ANGL)=2541.840 | | E(DIHE)=2874.222 E(IMPR)=238.950 E(VDW )=575.377 E(ELEC)=-20906.737 | | E(HARM)=0.000 E(CDIH)=21.785 E(NCS )=0.000 E(NOE )=72.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.963 E(kin)=80.192 temperature=4.492 | | Etotal =85.272 grad(E)=0.197 E(BOND)=80.908 E(ANGL)=43.445 | | E(DIHE)=11.475 E(IMPR)=5.938 E(VDW )=29.714 E(ELEC)=53.763 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=6.563 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2166.820 E(kin)=8983.532 temperature=503.225 | | Etotal =-11150.352 grad(E)=39.141 E(BOND)=3406.188 E(ANGL)=2517.616 | | E(DIHE)=2908.030 E(IMPR)=230.248 E(VDW )=564.083 E(ELEC)=-20874.810 | | E(HARM)=0.000 E(CDIH)=23.495 E(NCS )=0.000 E(NOE )=74.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=266.805 E(kin)=188.961 temperature=10.585 | | Etotal =177.086 grad(E)=0.814 E(BOND)=133.407 E(ANGL)=73.336 | | E(DIHE)=35.196 E(IMPR)=9.934 E(VDW )=43.299 E(ELEC)=66.064 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=9.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2268.899 E(kin)=8993.899 temperature=503.805 | | Etotal =-11262.798 grad(E)=38.562 E(BOND)=3364.617 E(ANGL)=2476.215 | | E(DIHE)=2869.747 E(IMPR)=213.030 E(VDW )=663.999 E(ELEC)=-20943.804 | | E(HARM)=0.000 E(CDIH)=22.586 E(NCS )=0.000 E(NOE )=70.813 | | 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)=-2244.217 E(kin)=8929.982 temperature=500.225 | | Etotal =-11174.200 grad(E)=38.866 E(BOND)=3358.770 E(ANGL)=2512.572 | | E(DIHE)=2893.510 E(IMPR)=223.725 E(VDW )=628.769 E(ELEC)=-20890.516 | | E(HARM)=0.000 E(CDIH)=24.668 E(NCS )=0.000 E(NOE )=74.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.214 E(kin)=65.103 temperature=3.647 | | Etotal =63.347 grad(E)=0.218 E(BOND)=76.704 E(ANGL)=46.149 | | E(DIHE)=9.260 E(IMPR)=9.213 E(VDW )=21.002 E(ELEC)=52.500 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=10.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2186.169 E(kin)=8970.145 temperature=502.475 | | Etotal =-11156.314 grad(E)=39.072 E(BOND)=3394.333 E(ANGL)=2516.355 | | E(DIHE)=2904.400 E(IMPR)=228.617 E(VDW )=580.254 E(ELEC)=-20878.737 | | E(HARM)=0.000 E(CDIH)=23.788 E(NCS )=0.000 E(NOE )=74.675 | | 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)=233.636 E(kin)=168.455 temperature=9.436 | | Etotal =156.938 grad(E)=0.723 E(BOND)=123.453 E(ANGL)=67.608 | | E(DIHE)=31.465 E(IMPR)=10.160 E(VDW )=47.968 E(ELEC)=63.314 | | E(HARM)=0.000 E(CDIH)=6.701 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.00659 0.02084 -0.04637 ang. mom. [amu A/ps] :-149243.42863 24697.93854 56034.62737 kin. ener. [Kcal/mol] : 0.94057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2626.109 E(kin)=8563.661 temperature=479.705 | | Etotal =-11189.770 grad(E)=37.871 E(BOND)=3291.111 E(ANGL)=2537.537 | | E(DIHE)=2869.747 E(IMPR)=298.242 E(VDW )=663.999 E(ELEC)=-20943.804 | | E(HARM)=0.000 E(CDIH)=22.586 E(NCS )=0.000 E(NOE )=70.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3071.861 E(kin)=8528.633 temperature=477.743 | | Etotal =-11600.493 grad(E)=35.864 E(BOND)=2890.347 E(ANGL)=2386.334 | | E(DIHE)=2859.306 E(IMPR)=260.481 E(VDW )=511.618 E(ELEC)=-20611.093 | | E(HARM)=0.000 E(CDIH)=26.358 E(NCS )=0.000 E(NOE )=76.157 | | 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)=-3041.647 E(kin)=8529.887 temperature=477.813 | | Etotal =-11571.534 grad(E)=36.048 E(BOND)=2967.951 E(ANGL)=2367.733 | | E(DIHE)=2863.787 E(IMPR)=270.084 E(VDW )=550.802 E(ELEC)=-20687.313 | | E(HARM)=0.000 E(CDIH)=25.054 E(NCS )=0.000 E(NOE )=70.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.201 E(kin)=118.769 temperature=6.653 | | Etotal =69.845 grad(E)=0.434 E(BOND)=58.446 E(ANGL)=37.809 | | E(DIHE)=12.681 E(IMPR)=7.887 E(VDW )=53.748 E(ELEC)=96.278 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=7.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3117.373 E(kin)=8431.653 temperature=472.310 | | Etotal =-11549.026 grad(E)=36.063 E(BOND)=2944.268 E(ANGL)=2440.700 | | E(DIHE)=2877.637 E(IMPR)=257.289 E(VDW )=474.880 E(ELEC)=-20625.257 | | E(HARM)=0.000 E(CDIH)=15.736 E(NCS )=0.000 E(NOE )=65.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3101.057 E(kin)=8483.572 temperature=475.219 | | Etotal =-11584.629 grad(E)=36.065 E(BOND)=2970.523 E(ANGL)=2363.904 | | E(DIHE)=2879.227 E(IMPR)=267.038 E(VDW )=467.938 E(ELEC)=-20620.128 | | E(HARM)=0.000 E(CDIH)=19.226 E(NCS )=0.000 E(NOE )=67.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.884 E(kin)=39.644 temperature=2.221 | | Etotal =46.352 grad(E)=0.127 E(BOND)=28.784 E(ANGL)=41.639 | | E(DIHE)=10.835 E(IMPR)=4.413 E(VDW )=23.211 E(ELEC)=34.081 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=7.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3071.352 E(kin)=8506.730 temperature=476.516 | | Etotal =-11578.082 grad(E)=36.057 E(BOND)=2969.237 E(ANGL)=2365.818 | | E(DIHE)=2871.507 E(IMPR)=268.561 E(VDW )=509.370 E(ELEC)=-20653.721 | | E(HARM)=0.000 E(CDIH)=22.140 E(NCS )=0.000 E(NOE )=69.006 | | 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 100 steps ----------------------- | E(kin)+E(total)=82.390 E(kin)=91.515 temperature=5.126 | | Etotal =59.635 grad(E)=0.320 E(BOND)=46.086 E(ANGL)=39.816 | | E(DIHE)=14.096 E(IMPR)=6.570 E(VDW )=58.570 E(ELEC)=79.649 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=7.668 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3160.456 E(kin)=8493.062 temperature=475.750 | | Etotal =-11653.519 grad(E)=36.080 E(BOND)=2922.711 E(ANGL)=2333.953 | | E(DIHE)=2901.203 E(IMPR)=269.076 E(VDW )=552.556 E(ELEC)=-20732.305 | | E(HARM)=0.000 E(CDIH)=26.506 E(NCS )=0.000 E(NOE )=72.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3118.894 E(kin)=8486.210 temperature=475.367 | | Etotal =-11605.104 grad(E)=36.055 E(BOND)=2961.709 E(ANGL)=2341.079 | | E(DIHE)=2893.011 E(IMPR)=269.730 E(VDW )=557.006 E(ELEC)=-20718.084 | | E(HARM)=0.000 E(CDIH)=23.811 E(NCS )=0.000 E(NOE )=66.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.032 E(kin)=42.779 temperature=2.396 | | Etotal =59.264 grad(E)=0.139 E(BOND)=40.210 E(ANGL)=35.371 | | E(DIHE)=14.585 E(IMPR)=9.532 E(VDW )=33.409 E(ELEC)=55.947 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3087.199 E(kin)=8499.890 temperature=476.133 | | Etotal =-11587.089 grad(E)=36.056 E(BOND)=2966.728 E(ANGL)=2357.572 | | E(DIHE)=2878.675 E(IMPR)=268.951 E(VDW )=525.249 E(ELEC)=-20675.175 | | E(HARM)=0.000 E(CDIH)=22.697 E(NCS )=0.000 E(NOE )=68.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=75.133 E(kin)=79.290 temperature=4.442 | | Etotal =60.859 grad(E)=0.273 E(BOND)=44.356 E(ANGL)=40.124 | | E(DIHE)=17.497 E(IMPR)=7.705 E(VDW )=56.243 E(ELEC)=78.697 | | E(HARM)=0.000 E(CDIH)=6.455 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 747599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3153.468 E(kin)=8422.741 temperature=471.811 | | Etotal =-11576.210 grad(E)=36.175 E(BOND)=2939.731 E(ANGL)=2423.299 | | E(DIHE)=2878.415 E(IMPR)=269.604 E(VDW )=603.666 E(ELEC)=-20772.988 | | E(HARM)=0.000 E(CDIH)=26.096 E(NCS )=0.000 E(NOE )=55.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3123.423 E(kin)=8477.634 temperature=474.886 | | Etotal =-11601.057 grad(E)=36.031 E(BOND)=2953.859 E(ANGL)=2345.596 | | E(DIHE)=2903.142 E(IMPR)=269.176 E(VDW )=575.181 E(ELEC)=-20734.035 | | E(HARM)=0.000 E(CDIH)=19.986 E(NCS )=0.000 E(NOE )=66.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.044 E(kin)=39.954 temperature=2.238 | | Etotal =47.268 grad(E)=0.135 E(BOND)=31.230 E(ANGL)=31.683 | | E(DIHE)=11.792 E(IMPR)=7.038 E(VDW )=24.620 E(ELEC)=47.476 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=8.093 | | 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)=-3096.255 E(kin)=8494.326 temperature=475.821 | | Etotal =-11590.581 grad(E)=36.050 E(BOND)=2963.511 E(ANGL)=2354.578 | | E(DIHE)=2884.792 E(IMPR)=269.007 E(VDW )=537.732 E(ELEC)=-20689.890 | | E(HARM)=0.000 E(CDIH)=22.019 E(NCS )=0.000 E(NOE )=67.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=68.940 E(kin)=72.161 temperature=4.042 | | Etotal =58.078 grad(E)=0.246 E(BOND)=41.839 E(ANGL)=38.539 | | E(DIHE)=19.407 E(IMPR)=7.544 E(VDW )=54.694 E(ELEC)=76.538 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=7.382 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.06173 -0.03387 -0.02625 ang. mom. [amu A/ps] : 117952.69922 -76315.40551 145659.63561 kin. ener. [Kcal/mol] : 2.02091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3322.594 E(kin)=8139.568 temperature=455.949 | | Etotal =-11462.162 grad(E)=35.697 E(BOND)=2882.708 E(ANGL)=2486.529 | | E(DIHE)=2878.415 E(IMPR)=377.446 E(VDW )=603.666 E(ELEC)=-20772.988 | | E(HARM)=0.000 E(CDIH)=26.096 E(NCS )=0.000 E(NOE )=55.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3957.663 E(kin)=8011.225 temperature=448.760 | | Etotal =-11968.888 grad(E)=34.460 E(BOND)=2760.608 E(ANGL)=2198.546 | | E(DIHE)=2871.758 E(IMPR)=291.154 E(VDW )=469.238 E(ELEC)=-20648.311 | | E(HARM)=0.000 E(CDIH)=23.048 E(NCS )=0.000 E(NOE )=65.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3771.252 E(kin)=8107.396 temperature=454.147 | | Etotal =-11878.648 grad(E)=34.488 E(BOND)=2773.812 E(ANGL)=2229.484 | | E(DIHE)=2886.201 E(IMPR)=297.038 E(VDW )=511.171 E(ELEC)=-20665.012 | | E(HARM)=0.000 E(CDIH)=19.249 E(NCS )=0.000 E(NOE )=69.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.073 E(kin)=74.303 temperature=4.162 | | Etotal =113.861 grad(E)=0.254 E(BOND)=51.824 E(ANGL)=59.838 | | E(DIHE)=12.335 E(IMPR)=22.668 E(VDW )=84.484 E(ELEC)=72.205 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=6.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4026.515 E(kin)=8066.360 temperature=451.848 | | Etotal =-12092.875 grad(E)=34.170 E(BOND)=2689.632 E(ANGL)=2224.135 | | E(DIHE)=2870.808 E(IMPR)=276.538 E(VDW )=455.816 E(ELEC)=-20709.869 | | E(HARM)=0.000 E(CDIH)=21.892 E(NCS )=0.000 E(NOE )=78.174 | | 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)=-3992.372 E(kin)=8042.785 temperature=450.527 | | Etotal =-12035.157 grad(E)=34.238 E(BOND)=2738.988 E(ANGL)=2213.731 | | E(DIHE)=2870.644 E(IMPR)=281.568 E(VDW )=480.959 E(ELEC)=-20704.700 | | E(HARM)=0.000 E(CDIH)=19.151 E(NCS )=0.000 E(NOE )=64.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.321 E(kin)=39.175 temperature=2.194 | | Etotal =41.761 grad(E)=0.162 E(BOND)=37.862 E(ANGL)=27.797 | | E(DIHE)=15.534 E(IMPR)=6.971 E(VDW )=36.482 E(ELEC)=37.457 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3881.812 E(kin)=8075.090 temperature=452.337 | | Etotal =-11956.902 grad(E)=34.363 E(BOND)=2756.400 E(ANGL)=2221.608 | | E(DIHE)=2878.422 E(IMPR)=289.303 E(VDW )=496.065 E(ELEC)=-20684.856 | | E(HARM)=0.000 E(CDIH)=19.200 E(NCS )=0.000 E(NOE )=66.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.926 E(kin)=67.612 temperature=3.787 | | Etotal =116.095 grad(E)=0.247 E(BOND)=48.609 E(ANGL)=47.314 | | E(DIHE)=16.038 E(IMPR)=18.467 E(VDW )=66.801 E(ELEC)=60.845 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=6.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4121.861 E(kin)=8004.422 temperature=448.379 | | Etotal =-12126.283 grad(E)=34.540 E(BOND)=2784.361 E(ANGL)=2175.233 | | E(DIHE)=2862.158 E(IMPR)=272.333 E(VDW )=616.466 E(ELEC)=-20914.233 | | E(HARM)=0.000 E(CDIH)=12.358 E(NCS )=0.000 E(NOE )=65.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4140.359 E(kin)=8044.896 temperature=450.646 | | Etotal =-12185.255 grad(E)=34.057 E(BOND)=2717.631 E(ANGL)=2187.760 | | E(DIHE)=2865.682 E(IMPR)=277.183 E(VDW )=523.977 E(ELEC)=-20845.329 | | E(HARM)=0.000 E(CDIH)=17.523 E(NCS )=0.000 E(NOE )=70.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.352 E(kin)=56.091 temperature=3.142 | | Etotal =59.684 grad(E)=0.255 E(BOND)=39.140 E(ANGL)=45.595 | | E(DIHE)=12.491 E(IMPR)=7.844 E(VDW )=35.476 E(ELEC)=46.404 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=5.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3967.994 E(kin)=8065.025 temperature=451.773 | | Etotal =-12033.020 grad(E)=34.261 E(BOND)=2743.477 E(ANGL)=2210.325 | | E(DIHE)=2874.176 E(IMPR)=285.263 E(VDW )=505.369 E(ELEC)=-20738.347 | | E(HARM)=0.000 E(CDIH)=18.641 E(NCS )=0.000 E(NOE )=68.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.973 E(kin)=65.566 temperature=3.673 | | Etotal =147.514 grad(E)=0.288 E(BOND)=49.192 E(ANGL)=49.396 | | E(DIHE)=16.111 E(IMPR)=16.748 E(VDW )=59.729 E(ELEC)=94.384 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=6.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4098.070 E(kin)=8037.288 temperature=450.220 | | Etotal =-12135.358 grad(E)=34.356 E(BOND)=2751.881 E(ANGL)=2228.577 | | E(DIHE)=2880.666 E(IMPR)=267.566 E(VDW )=651.826 E(ELEC)=-21028.261 | | E(HARM)=0.000 E(CDIH)=26.518 E(NCS )=0.000 E(NOE )=85.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4112.878 E(kin)=8030.565 temperature=449.843 | | Etotal =-12143.443 grad(E)=34.087 E(BOND)=2720.427 E(ANGL)=2207.104 | | E(DIHE)=2866.398 E(IMPR)=280.326 E(VDW )=651.646 E(ELEC)=-20961.601 | | E(HARM)=0.000 E(CDIH)=21.788 E(NCS )=0.000 E(NOE )=70.468 | | 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)=21.928 E(kin)=49.925 temperature=2.797 | | Etotal =52.623 grad(E)=0.290 E(BOND)=43.090 E(ANGL)=37.340 | | E(DIHE)=5.316 E(IMPR)=9.063 E(VDW )=22.456 E(ELEC)=37.068 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=8.477 | | 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)=-4004.215 E(kin)=8056.410 temperature=451.291 | | Etotal =-12060.626 grad(E)=34.218 E(BOND)=2737.715 E(ANGL)=2209.520 | | E(DIHE)=2872.231 E(IMPR)=284.029 E(VDW )=541.938 E(ELEC)=-20794.161 | | E(HARM)=0.000 E(CDIH)=19.428 E(NCS )=0.000 E(NOE )=68.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.975 E(kin)=63.797 temperature=3.574 | | Etotal =138.920 grad(E)=0.298 E(BOND)=48.772 E(ANGL)=46.696 | | E(DIHE)=14.597 E(IMPR)=15.346 E(VDW )=82.545 E(ELEC)=127.946 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=6.937 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.02587 -0.04585 0.06446 ang. mom. [amu A/ps] : 73477.74633 75802.33805 119653.43277 kin. ener. [Kcal/mol] : 2.47897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4388.342 E(kin)=7625.914 temperature=427.176 | | Etotal =-12014.256 grad(E)=34.050 E(BOND)=2706.604 E(ANGL)=2287.929 | | E(DIHE)=2880.666 E(IMPR)=374.593 E(VDW )=651.826 E(ELEC)=-21028.261 | | E(HARM)=0.000 E(CDIH)=26.518 E(NCS )=0.000 E(NOE )=85.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4921.761 E(kin)=7602.684 temperature=425.875 | | Etotal =-12524.444 grad(E)=33.136 E(BOND)=2550.115 E(ANGL)=2123.271 | | E(DIHE)=2852.154 E(IMPR)=301.681 E(VDW )=664.459 E(ELEC)=-21117.268 | | E(HARM)=0.000 E(CDIH)=23.711 E(NCS )=0.000 E(NOE )=77.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4772.759 E(kin)=7651.998 temperature=428.637 | | Etotal =-12424.756 grad(E)=33.216 E(BOND)=2563.903 E(ANGL)=2148.987 | | E(DIHE)=2860.617 E(IMPR)=326.641 E(VDW )=687.019 E(ELEC)=-21104.678 | | E(HARM)=0.000 E(CDIH)=20.472 E(NCS )=0.000 E(NOE )=72.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.581 E(kin)=74.153 temperature=4.154 | | Etotal =108.507 grad(E)=0.235 E(BOND)=50.090 E(ANGL)=30.822 | | E(DIHE)=7.292 E(IMPR)=23.155 E(VDW )=25.127 E(ELEC)=49.135 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=7.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5009.030 E(kin)=7562.379 temperature=423.617 | | Etotal =-12571.409 grad(E)=33.138 E(BOND)=2552.963 E(ANGL)=2141.415 | | E(DIHE)=2859.243 E(IMPR)=326.422 E(VDW )=516.890 E(ELEC)=-21054.867 | | E(HARM)=0.000 E(CDIH)=20.781 E(NCS )=0.000 E(NOE )=65.743 | | 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)=-4915.226 E(kin)=7596.794 temperature=425.545 | | Etotal =-12512.020 grad(E)=33.042 E(BOND)=2534.837 E(ANGL)=2123.535 | | E(DIHE)=2859.238 E(IMPR)=306.599 E(VDW )=612.079 E(ELEC)=-21041.965 | | E(HARM)=0.000 E(CDIH)=20.216 E(NCS )=0.000 E(NOE )=73.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.418 E(kin)=52.599 temperature=2.946 | | Etotal =67.493 grad(E)=0.184 E(BOND)=41.727 E(ANGL)=29.978 | | E(DIHE)=9.999 E(IMPR)=14.229 E(VDW )=57.465 E(ELEC)=32.629 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=4.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4843.992 E(kin)=7624.396 temperature=427.091 | | Etotal =-12468.388 grad(E)=33.129 E(BOND)=2549.370 E(ANGL)=2136.261 | | E(DIHE)=2859.927 E(IMPR)=316.620 E(VDW )=649.549 E(ELEC)=-21073.321 | | E(HARM)=0.000 E(CDIH)=20.344 E(NCS )=0.000 E(NOE )=72.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.094 E(kin)=69.961 temperature=3.919 | | Etotal =100.341 grad(E)=0.228 E(BOND)=48.335 E(ANGL)=32.959 | | E(DIHE)=8.778 E(IMPR)=21.674 E(VDW )=58.059 E(ELEC)=52.179 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=6.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4871.193 E(kin)=7576.946 temperature=424.433 | | Etotal =-12448.140 grad(E)=33.209 E(BOND)=2551.193 E(ANGL)=2107.170 | | E(DIHE)=2863.640 E(IMPR)=298.379 E(VDW )=573.564 E(ELEC)=-20932.124 | | E(HARM)=0.000 E(CDIH)=16.614 E(NCS )=0.000 E(NOE )=73.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4939.113 E(kin)=7570.865 temperature=424.092 | | Etotal =-12509.977 grad(E)=32.982 E(BOND)=2535.575 E(ANGL)=2123.938 | | E(DIHE)=2864.538 E(IMPR)=315.696 E(VDW )=517.563 E(ELEC)=-20952.484 | | E(HARM)=0.000 E(CDIH)=19.349 E(NCS )=0.000 E(NOE )=65.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.821 E(kin)=42.823 temperature=2.399 | | Etotal =53.311 grad(E)=0.185 E(BOND)=38.039 E(ANGL)=22.351 | | E(DIHE)=6.180 E(IMPR)=14.386 E(VDW )=25.528 E(ELEC)=51.097 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=5.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4875.699 E(kin)=7606.552 temperature=426.091 | | Etotal =-12482.251 grad(E)=33.080 E(BOND)=2544.772 E(ANGL)=2132.153 | | E(DIHE)=2861.464 E(IMPR)=316.312 E(VDW )=605.553 E(ELEC)=-21033.042 | | E(HARM)=0.000 E(CDIH)=20.012 E(NCS )=0.000 E(NOE )=70.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.568 E(kin)=67.165 temperature=3.762 | | Etotal =89.688 grad(E)=0.226 E(BOND)=45.630 E(ANGL)=30.405 | | E(DIHE)=8.296 E(IMPR)=19.553 E(VDW )=79.596 E(ELEC)=77.008 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4916.785 E(kin)=7581.909 temperature=424.711 | | Etotal =-12498.694 grad(E)=32.861 E(BOND)=2540.747 E(ANGL)=2151.300 | | E(DIHE)=2864.897 E(IMPR)=311.060 E(VDW )=485.667 E(ELEC)=-20940.354 | | E(HARM)=0.000 E(CDIH)=19.192 E(NCS )=0.000 E(NOE )=68.797 | | 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)=-4906.020 E(kin)=7591.525 temperature=425.250 | | Etotal =-12497.545 grad(E)=33.010 E(BOND)=2545.955 E(ANGL)=2123.139 | | E(DIHE)=2864.404 E(IMPR)=312.729 E(VDW )=535.644 E(ELEC)=-20968.250 | | E(HARM)=0.000 E(CDIH)=15.744 E(NCS )=0.000 E(NOE )=73.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.770 E(kin)=33.333 temperature=1.867 | | Etotal =40.835 grad(E)=0.239 E(BOND)=34.535 E(ANGL)=33.639 | | E(DIHE)=6.005 E(IMPR)=10.285 E(VDW )=28.152 E(ELEC)=31.648 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=11.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4883.279 E(kin)=7602.795 temperature=425.881 | | Etotal =-12486.075 grad(E)=33.062 E(BOND)=2545.068 E(ANGL)=2129.900 | | E(DIHE)=2862.199 E(IMPR)=315.416 E(VDW )=588.076 E(ELEC)=-21016.844 | | E(HARM)=0.000 E(CDIH)=18.945 E(NCS )=0.000 E(NOE )=71.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.465 E(kin)=60.856 temperature=3.409 | | Etotal =80.583 grad(E)=0.231 E(BOND)=43.128 E(ANGL)=31.488 | | E(DIHE)=7.890 E(IMPR)=17.765 E(VDW )=76.591 E(ELEC)=74.062 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=8.285 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.06094 -0.05970 0.00825 ang. mom. [amu A/ps] : -58881.30027 9278.69491-319251.06348 kin. ener. [Kcal/mol] : 2.62854 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5166.741 E(kin)=7191.720 temperature=402.854 | | Etotal =-12358.461 grad(E)=32.649 E(BOND)=2498.846 E(ANGL)=2209.011 | | E(DIHE)=2864.897 E(IMPR)=435.484 E(VDW )=485.667 E(ELEC)=-20940.354 | | E(HARM)=0.000 E(CDIH)=19.192 E(NCS )=0.000 E(NOE )=68.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5839.697 E(kin)=7204.929 temperature=403.594 | | Etotal =-13044.626 grad(E)=31.764 E(BOND)=2436.442 E(ANGL)=1970.028 | | E(DIHE)=2865.217 E(IMPR)=314.677 E(VDW )=633.890 E(ELEC)=-21349.724 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=71.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5606.366 E(kin)=7224.056 temperature=404.665 | | Etotal =-12830.422 grad(E)=31.946 E(BOND)=2428.486 E(ANGL)=2033.587 | | E(DIHE)=2871.698 E(IMPR)=354.422 E(VDW )=558.017 E(ELEC)=-21159.279 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=67.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=204.404 E(kin)=57.484 temperature=3.220 | | Etotal =165.200 grad(E)=0.277 E(BOND)=37.349 E(ANGL)=49.382 | | E(DIHE)=9.223 E(IMPR)=27.232 E(VDW )=52.425 E(ELEC)=136.255 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=8.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5953.309 E(kin)=7106.947 temperature=398.105 | | Etotal =-13060.255 grad(E)=31.506 E(BOND)=2445.442 E(ANGL)=1974.407 | | E(DIHE)=2864.478 E(IMPR)=342.319 E(VDW )=684.833 E(ELEC)=-21459.583 | | E(HARM)=0.000 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=75.340 | | 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)=-5933.516 E(kin)=7151.556 temperature=400.604 | | Etotal =-13085.073 grad(E)=31.571 E(BOND)=2394.585 E(ANGL)=1967.329 | | E(DIHE)=2885.114 E(IMPR)=318.569 E(VDW )=630.591 E(ELEC)=-21363.575 | | E(HARM)=0.000 E(CDIH)=16.093 E(NCS )=0.000 E(NOE )=66.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.548 E(kin)=47.824 temperature=2.679 | | Etotal =46.593 grad(E)=0.309 E(BOND)=38.935 E(ANGL)=28.403 | | E(DIHE)=9.462 E(IMPR)=11.250 E(VDW )=52.955 E(ELEC)=67.883 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5769.941 E(kin)=7187.806 temperature=402.635 | | Etotal =-12957.747 grad(E)=31.758 E(BOND)=2411.535 E(ANGL)=2000.458 | | E(DIHE)=2878.406 E(IMPR)=336.496 E(VDW )=594.304 E(ELEC)=-21261.427 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=66.890 | | 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 100 steps ----------------------- | E(kin)+E(total)=219.150 E(kin)=64.108 temperature=3.591 | | Etotal =175.905 grad(E)=0.348 E(BOND)=41.746 E(ANGL)=52.155 | | E(DIHE)=11.502 E(IMPR)=27.485 E(VDW )=63.977 E(ELEC)=148.394 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=7.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5948.543 E(kin)=7155.430 temperature=400.821 | | Etotal =-13103.973 grad(E)=31.843 E(BOND)=2426.437 E(ANGL)=1975.624 | | E(DIHE)=2854.910 E(IMPR)=322.693 E(VDW )=624.257 E(ELEC)=-21384.035 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=62.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5951.279 E(kin)=7142.843 temperature=400.116 | | Etotal =-13094.122 grad(E)=31.567 E(BOND)=2392.113 E(ANGL)=1972.536 | | E(DIHE)=2867.110 E(IMPR)=324.653 E(VDW )=702.349 E(ELEC)=-21441.251 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=72.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.873 E(kin)=55.820 temperature=3.127 | | Etotal =61.997 grad(E)=0.310 E(BOND)=39.691 E(ANGL)=31.423 | | E(DIHE)=8.281 E(IMPR)=10.087 E(VDW )=35.298 E(ELEC)=31.963 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=7.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5830.387 E(kin)=7172.819 temperature=401.795 | | Etotal =-13003.206 grad(E)=31.695 E(BOND)=2405.061 E(ANGL)=1991.151 | | E(DIHE)=2874.641 E(IMPR)=332.548 E(VDW )=630.319 E(ELEC)=-21321.368 | | E(HARM)=0.000 E(CDIH)=15.838 E(NCS )=0.000 E(NOE )=68.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.268 E(kin)=65.021 temperature=3.642 | | Etotal =161.377 grad(E)=0.348 E(BOND)=42.081 E(ANGL)=48.123 | | E(DIHE)=11.807 E(IMPR)=23.848 E(VDW )=75.751 E(ELEC)=149.020 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=8.071 | | 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 759875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5936.480 E(kin)=7086.667 temperature=396.969 | | Etotal =-13023.147 grad(E)=31.965 E(BOND)=2478.564 E(ANGL)=2006.116 | | E(DIHE)=2867.747 E(IMPR)=323.430 E(VDW )=582.806 E(ELEC)=-21370.006 | | E(HARM)=0.000 E(CDIH)=12.288 E(NCS )=0.000 E(NOE )=75.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5939.917 E(kin)=7138.142 temperature=399.853 | | Etotal =-13078.059 grad(E)=31.582 E(BOND)=2400.892 E(ANGL)=1979.809 | | E(DIHE)=2866.493 E(IMPR)=326.160 E(VDW )=624.795 E(ELEC)=-21359.665 | | E(HARM)=0.000 E(CDIH)=15.527 E(NCS )=0.000 E(NOE )=67.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.809 E(kin)=39.584 temperature=2.217 | | Etotal =42.612 grad(E)=0.214 E(BOND)=34.022 E(ANGL)=27.092 | | E(DIHE)=12.510 E(IMPR)=11.388 E(VDW )=35.435 E(ELEC)=37.540 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=7.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5857.770 E(kin)=7164.149 temperature=401.310 | | Etotal =-13021.919 grad(E)=31.666 E(BOND)=2404.019 E(ANGL)=1988.315 | | E(DIHE)=2872.604 E(IMPR)=330.951 E(VDW )=628.938 E(ELEC)=-21330.942 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=68.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.272 E(kin)=61.547 temperature=3.448 | | Etotal =145.039 grad(E)=0.323 E(BOND)=40.258 E(ANGL)=44.096 | | E(DIHE)=12.495 E(IMPR)=21.601 E(VDW )=67.995 E(ELEC)=131.463 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=7.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.01361 -0.02235 0.04439 ang. mom. [amu A/ps] : 179876.59015-235471.31492 -40760.98140 kin. ener. [Kcal/mol] : 0.95033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6110.216 E(kin)=6771.323 temperature=379.305 | | Etotal =-12881.540 grad(E)=31.826 E(BOND)=2437.963 E(ANGL)=2058.953 | | E(DIHE)=2867.747 E(IMPR)=452.802 E(VDW )=582.806 E(ELEC)=-21370.006 | | E(HARM)=0.000 E(CDIH)=12.288 E(NCS )=0.000 E(NOE )=75.907 | | 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 761158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6842.178 E(kin)=6693.228 temperature=374.930 | | Etotal =-13535.406 grad(E)=30.737 E(BOND)=2386.160 E(ANGL)=1863.051 | | E(DIHE)=2869.485 E(IMPR)=319.617 E(VDW )=695.354 E(ELEC)=-21742.517 | | E(HARM)=0.000 E(CDIH)=13.572 E(NCS )=0.000 E(NOE )=59.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6591.491 E(kin)=6782.302 temperature=379.920 | | Etotal =-13373.793 grad(E)=30.910 E(BOND)=2341.955 E(ANGL)=1874.420 | | E(DIHE)=2872.437 E(IMPR)=351.686 E(VDW )=645.495 E(ELEC)=-21538.235 | | E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=63.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.443 E(kin)=68.022 temperature=3.810 | | Etotal =155.274 grad(E)=0.290 E(BOND)=35.750 E(ANGL)=53.168 | | E(DIHE)=7.974 E(IMPR)=27.867 E(VDW )=28.861 E(ELEC)=90.127 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6930.143 E(kin)=6715.097 temperature=376.155 | | Etotal =-13645.240 grad(E)=30.468 E(BOND)=2332.117 E(ANGL)=1811.477 | | E(DIHE)=2870.158 E(IMPR)=328.415 E(VDW )=752.537 E(ELEC)=-21818.868 | | E(HARM)=0.000 E(CDIH)=20.161 E(NCS )=0.000 E(NOE )=58.764 | | 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)=-6943.101 E(kin)=6705.005 temperature=375.590 | | Etotal =-13648.106 grad(E)=30.539 E(BOND)=2308.277 E(ANGL)=1839.961 | | E(DIHE)=2860.718 E(IMPR)=321.242 E(VDW )=733.147 E(ELEC)=-21794.474 | | E(HARM)=0.000 E(CDIH)=15.737 E(NCS )=0.000 E(NOE )=67.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.933 E(kin)=37.655 temperature=2.109 | | Etotal =38.908 grad(E)=0.230 E(BOND)=34.300 E(ANGL)=25.511 | | E(DIHE)=7.339 E(IMPR)=10.011 E(VDW )=20.786 E(ELEC)=26.464 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6767.296 E(kin)=6743.654 temperature=377.755 | | Etotal =-13510.950 grad(E)=30.724 E(BOND)=2325.116 E(ANGL)=1857.190 | | E(DIHE)=2866.577 E(IMPR)=336.464 E(VDW )=689.321 E(ELEC)=-21666.355 | | E(HARM)=0.000 E(CDIH)=15.423 E(NCS )=0.000 E(NOE )=65.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=228.738 E(kin)=67.202 temperature=3.764 | | Etotal =177.831 grad(E)=0.321 E(BOND)=38.869 E(ANGL)=45.118 | | E(DIHE)=9.647 E(IMPR)=25.886 E(VDW )=50.530 E(ELEC)=144.313 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=5.047 | | 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 763415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7006.835 E(kin)=6761.542 temperature=378.757 | | Etotal =-13768.377 grad(E)=30.366 E(BOND)=2287.050 E(ANGL)=1810.445 | | E(DIHE)=2858.316 E(IMPR)=315.587 E(VDW )=656.074 E(ELEC)=-21770.103 | | E(HARM)=0.000 E(CDIH)=7.411 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6953.529 E(kin)=6705.421 temperature=375.613 | | Etotal =-13658.949 grad(E)=30.486 E(BOND)=2303.303 E(ANGL)=1829.488 | | E(DIHE)=2870.494 E(IMPR)=324.018 E(VDW )=705.231 E(ELEC)=-21779.904 | | E(HARM)=0.000 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=72.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.972 E(kin)=32.951 temperature=1.846 | | Etotal =44.158 grad(E)=0.137 E(BOND)=28.391 E(ANGL)=23.662 | | E(DIHE)=6.913 E(IMPR)=11.581 E(VDW )=44.731 E(ELEC)=50.251 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=5.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6829.374 E(kin)=6730.909 temperature=377.041 | | Etotal =-13560.283 grad(E)=30.645 E(BOND)=2317.845 E(ANGL)=1847.956 | | E(DIHE)=2867.883 E(IMPR)=332.315 E(VDW )=694.624 E(ELEC)=-21704.205 | | E(HARM)=0.000 E(CDIH)=15.720 E(NCS )=0.000 E(NOE )=67.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.872 E(kin)=60.807 temperature=3.406 | | Etotal =163.095 grad(E)=0.296 E(BOND)=37.170 E(ANGL)=41.404 | | E(DIHE)=9.021 E(IMPR)=22.932 E(VDW )=49.248 E(ELEC)=132.632 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=6.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6968.267 E(kin)=6694.579 temperature=375.006 | | Etotal =-13662.846 grad(E)=30.728 E(BOND)=2336.833 E(ANGL)=1787.728 | | E(DIHE)=2878.522 E(IMPR)=322.654 E(VDW )=668.287 E(ELEC)=-21759.847 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=89.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7020.186 E(kin)=6689.137 temperature=374.701 | | Etotal =-13709.323 grad(E)=30.407 E(BOND)=2302.571 E(ANGL)=1817.312 | | E(DIHE)=2869.234 E(IMPR)=320.572 E(VDW )=631.926 E(ELEC)=-21734.570 | | E(HARM)=0.000 E(CDIH)=12.303 E(NCS )=0.000 E(NOE )=71.330 | | 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)=24.386 E(kin)=29.822 temperature=1.670 | | Etotal =39.777 grad(E)=0.161 E(BOND)=27.132 E(ANGL)=26.168 | | E(DIHE)=10.627 E(IMPR)=13.326 E(VDW )=29.813 E(ELEC)=30.267 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=8.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6877.077 E(kin)=6720.466 temperature=376.456 | | Etotal =-13597.543 grad(E)=30.585 E(BOND)=2314.027 E(ANGL)=1840.295 | | E(DIHE)=2868.220 E(IMPR)=329.379 E(VDW )=678.950 E(ELEC)=-21711.796 | | E(HARM)=0.000 E(CDIH)=14.866 E(NCS )=0.000 E(NOE )=68.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.667 E(kin)=57.642 temperature=3.229 | | Etotal =156.558 grad(E)=0.288 E(BOND)=35.553 E(ANGL)=40.410 | | E(DIHE)=9.466 E(IMPR)=21.556 E(VDW )=52.710 E(ELEC)=116.599 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=6.807 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.00211 0.01327 -0.00266 ang. mom. [amu A/ps] :-161918.21234 215127.42094 155598.77826 kin. ener. [Kcal/mol] : 0.06714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7319.201 E(kin)=6202.982 temperature=347.468 | | Etotal =-13522.183 grad(E)=30.650 E(BOND)=2300.147 E(ANGL)=1836.016 | | E(DIHE)=2878.522 E(IMPR)=451.715 E(VDW )=668.287 E(ELEC)=-21759.847 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=89.843 | | 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 766723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7842.024 E(kin)=6314.317 temperature=353.705 | | Etotal =-14156.341 grad(E)=28.992 E(BOND)=2150.556 E(ANGL)=1707.573 | | E(DIHE)=2865.641 E(IMPR)=316.354 E(VDW )=720.066 E(ELEC)=-21985.037 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=57.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7614.743 E(kin)=6313.689 temperature=353.670 | | Etotal =-13928.433 grad(E)=29.347 E(BOND)=2196.721 E(ANGL)=1735.487 | | E(DIHE)=2872.219 E(IMPR)=340.542 E(VDW )=674.267 E(ELEC)=-21835.591 | | E(HARM)=0.000 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=74.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.746 E(kin)=51.940 temperature=2.910 | | Etotal =150.065 grad(E)=0.501 E(BOND)=43.794 E(ANGL)=50.793 | | E(DIHE)=8.248 E(IMPR)=26.254 E(VDW )=28.188 E(ELEC)=80.021 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=9.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7963.222 E(kin)=6287.876 temperature=352.224 | | Etotal =-14251.098 grad(E)=28.748 E(BOND)=2190.450 E(ANGL)=1657.308 | | E(DIHE)=2870.520 E(IMPR)=301.680 E(VDW )=753.358 E(ELEC)=-22106.353 | | E(HARM)=0.000 E(CDIH)=16.671 E(NCS )=0.000 E(NOE )=65.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7920.337 E(kin)=6261.097 temperature=350.724 | | Etotal =-14181.434 grad(E)=29.073 E(BOND)=2168.045 E(ANGL)=1683.846 | | E(DIHE)=2866.088 E(IMPR)=318.285 E(VDW )=729.183 E(ELEC)=-22028.514 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=65.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.546 E(kin)=45.636 temperature=2.556 | | Etotal =55.442 grad(E)=0.350 E(BOND)=38.489 E(ANGL)=33.651 | | E(DIHE)=7.960 E(IMPR)=10.277 E(VDW )=17.465 E(ELEC)=43.501 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=6.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7767.540 E(kin)=6287.393 temperature=352.197 | | Etotal =-14054.933 grad(E)=29.210 E(BOND)=2182.383 E(ANGL)=1709.666 | | E(DIHE)=2869.153 E(IMPR)=329.414 E(VDW )=701.725 E(ELEC)=-21932.052 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=70.033 | | 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 100 steps ----------------------- | E(kin)+E(total)=189.202 E(kin)=55.513 temperature=3.110 | | Etotal =169.703 grad(E)=0.453 E(BOND)=43.649 E(ANGL)=50.228 | | E(DIHE)=8.665 E(IMPR)=22.832 E(VDW )=36.107 E(ELEC)=115.986 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=9.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7990.025 E(kin)=6278.551 temperature=351.702 | | Etotal =-14268.576 grad(E)=28.771 E(BOND)=2179.558 E(ANGL)=1653.877 | | E(DIHE)=2847.423 E(IMPR)=331.634 E(VDW )=810.198 E(ELEC)=-22164.788 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=65.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8020.479 E(kin)=6251.915 temperature=350.209 | | Etotal =-14272.394 grad(E)=28.965 E(BOND)=2155.991 E(ANGL)=1665.580 | | E(DIHE)=2862.850 E(IMPR)=322.010 E(VDW )=743.944 E(ELEC)=-22106.306 | | E(HARM)=0.000 E(CDIH)=14.306 E(NCS )=0.000 E(NOE )=69.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.860 E(kin)=45.357 temperature=2.541 | | Etotal =46.918 grad(E)=0.229 E(BOND)=38.605 E(ANGL)=28.810 | | E(DIHE)=9.616 E(IMPR)=9.807 E(VDW )=31.577 E(ELEC)=22.558 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=3.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7851.853 E(kin)=6275.567 temperature=351.534 | | Etotal =-14127.420 grad(E)=29.128 E(BOND)=2173.586 E(ANGL)=1694.971 | | E(DIHE)=2867.052 E(IMPR)=326.946 E(VDW )=715.798 E(ELEC)=-21990.137 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=69.766 | | 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 150 steps ----------------------- | E(kin)+E(total)=195.809 E(kin)=54.954 temperature=3.078 | | Etotal =174.476 grad(E)=0.410 E(BOND)=43.838 E(ANGL)=48.892 | | E(DIHE)=9.472 E(IMPR)=19.793 E(VDW )=39.970 E(ELEC)=126.039 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=7.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8101.057 E(kin)=6218.940 temperature=348.362 | | Etotal =-14319.997 grad(E)=28.933 E(BOND)=2191.272 E(ANGL)=1710.026 | | E(DIHE)=2863.848 E(IMPR)=308.445 E(VDW )=735.360 E(ELEC)=-22208.841 | | E(HARM)=0.000 E(CDIH)=13.531 E(NCS )=0.000 E(NOE )=66.362 | | 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)=-8051.960 E(kin)=6260.620 temperature=350.697 | | Etotal =-14312.579 grad(E)=28.927 E(BOND)=2160.622 E(ANGL)=1685.374 | | E(DIHE)=2863.456 E(IMPR)=315.078 E(VDW )=775.345 E(ELEC)=-22190.510 | | E(HARM)=0.000 E(CDIH)=11.838 E(NCS )=0.000 E(NOE )=66.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.307 E(kin)=31.362 temperature=1.757 | | Etotal =43.799 grad(E)=0.178 E(BOND)=32.862 E(ANGL)=22.729 | | E(DIHE)=7.870 E(IMPR)=12.680 E(VDW )=30.721 E(ELEC)=27.595 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=7.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7901.880 E(kin)=6271.830 temperature=351.325 | | Etotal =-14173.710 grad(E)=29.078 E(BOND)=2170.345 E(ANGL)=1692.572 | | E(DIHE)=2866.153 E(IMPR)=323.979 E(VDW )=730.685 E(ELEC)=-22040.230 | | E(HARM)=0.000 E(CDIH)=13.908 E(NCS )=0.000 E(NOE )=68.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.294 E(kin)=50.525 temperature=2.830 | | Etotal =172.451 grad(E)=0.376 E(BOND)=41.747 E(ANGL)=44.037 | | E(DIHE)=9.230 E(IMPR)=18.985 E(VDW )=45.815 E(ELEC)=140.117 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.00456 -0.02709 0.03996 ang. mom. [amu A/ps] :-133785.54849 -2366.01076 19321.72712 kin. ener. [Kcal/mol] : 0.84157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8315.518 E(kin)=5868.315 temperature=328.722 | | Etotal =-14183.833 grad(E)=28.963 E(BOND)=2155.716 E(ANGL)=1758.368 | | E(DIHE)=2863.848 E(IMPR)=431.823 E(VDW )=735.360 E(ELEC)=-22208.841 | | E(HARM)=0.000 E(CDIH)=13.531 E(NCS )=0.000 E(NOE )=66.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8914.957 E(kin)=5820.774 temperature=326.059 | | Etotal =-14735.731 grad(E)=28.104 E(BOND)=2085.159 E(ANGL)=1627.594 | | E(DIHE)=2851.750 E(IMPR)=307.850 E(VDW )=839.744 E(ELEC)=-22519.803 | | E(HARM)=0.000 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=60.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8684.024 E(kin)=5874.409 temperature=329.063 | | Etotal =-14558.433 grad(E)=28.300 E(BOND)=2091.644 E(ANGL)=1614.697 | | E(DIHE)=2868.405 E(IMPR)=324.757 E(VDW )=779.063 E(ELEC)=-22314.000 | | E(HARM)=0.000 E(CDIH)=12.940 E(NCS )=0.000 E(NOE )=64.060 | | 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)=166.302 E(kin)=54.430 temperature=3.049 | | Etotal =140.643 grad(E)=0.314 E(BOND)=45.763 E(ANGL)=42.491 | | E(DIHE)=9.912 E(IMPR)=34.106 E(VDW )=46.641 E(ELEC)=116.890 | | E(HARM)=0.000 E(CDIH)=2.779 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 770182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9155.341 E(kin)=5765.685 temperature=322.973 | | Etotal =-14921.027 grad(E)=28.025 E(BOND)=2096.875 E(ANGL)=1572.084 | | E(DIHE)=2883.102 E(IMPR)=284.931 E(VDW )=775.061 E(ELEC)=-22610.256 | | E(HARM)=0.000 E(CDIH)=16.953 E(NCS )=0.000 E(NOE )=60.223 | | 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)=-9032.576 E(kin)=5830.795 temperature=326.620 | | Etotal =-14863.371 grad(E)=27.921 E(BOND)=2046.925 E(ANGL)=1576.824 | | E(DIHE)=2862.143 E(IMPR)=307.385 E(VDW )=782.856 E(ELEC)=-22518.897 | | E(HARM)=0.000 E(CDIH)=15.333 E(NCS )=0.000 E(NOE )=64.060 | | 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)=82.941 E(kin)=39.439 temperature=2.209 | | Etotal =91.274 grad(E)=0.267 E(BOND)=44.211 E(ANGL)=30.145 | | E(DIHE)=7.076 E(IMPR)=8.784 E(VDW )=38.990 E(ELEC)=45.628 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=2.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8858.300 E(kin)=5852.602 temperature=327.841 | | Etotal =-14710.902 grad(E)=28.110 E(BOND)=2069.284 E(ANGL)=1595.760 | | E(DIHE)=2865.274 E(IMPR)=316.071 E(VDW )=780.959 E(ELEC)=-22416.448 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=64.060 | | 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 100 steps ----------------------- | E(kin)+E(total)=218.266 E(kin)=52.293 temperature=2.929 | | Etotal =193.139 grad(E)=0.348 E(BOND)=50.243 E(ANGL)=41.421 | | E(DIHE)=9.163 E(IMPR)=26.375 E(VDW )=43.028 E(ELEC)=135.530 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=4.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9144.681 E(kin)=5740.226 temperature=321.547 | | Etotal =-14884.907 grad(E)=28.140 E(BOND)=2096.644 E(ANGL)=1564.555 | | E(DIHE)=2864.879 E(IMPR)=329.194 E(VDW )=877.910 E(ELEC)=-22687.700 | | E(HARM)=0.000 E(CDIH)=12.099 E(NCS )=0.000 E(NOE )=57.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9142.530 E(kin)=5799.911 temperature=324.890 | | Etotal =-14942.441 grad(E)=27.775 E(BOND)=2037.639 E(ANGL)=1545.217 | | E(DIHE)=2871.335 E(IMPR)=311.775 E(VDW )=808.490 E(ELEC)=-22595.061 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=64.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.735 E(kin)=31.962 temperature=1.790 | | Etotal =34.920 grad(E)=0.206 E(BOND)=49.230 E(ANGL)=25.933 | | E(DIHE)=11.624 E(IMPR)=10.088 E(VDW )=38.331 E(ELEC)=48.303 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=7.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8953.043 E(kin)=5835.039 temperature=326.858 | | Etotal =-14788.082 grad(E)=27.999 E(BOND)=2058.736 E(ANGL)=1578.913 | | E(DIHE)=2867.295 E(IMPR)=314.639 E(VDW )=790.136 E(ELEC)=-22475.986 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=64.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=223.198 E(kin)=52.731 temperature=2.954 | | Etotal =192.842 grad(E)=0.346 E(BOND)=52.090 E(ANGL)=43.996 | | E(DIHE)=10.449 E(IMPR)=22.401 E(VDW )=43.502 E(ELEC)=141.820 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9143.638 E(kin)=5725.334 temperature=320.712 | | Etotal =-14868.972 grad(E)=28.166 E(BOND)=2057.034 E(ANGL)=1573.933 | | E(DIHE)=2853.778 E(IMPR)=287.183 E(VDW )=944.628 E(ELEC)=-22681.578 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=76.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9189.139 E(kin)=5802.173 temperature=325.017 | | Etotal =-14991.312 grad(E)=27.728 E(BOND)=2034.141 E(ANGL)=1547.417 | | E(DIHE)=2855.286 E(IMPR)=295.224 E(VDW )=930.150 E(ELEC)=-22738.029 | | E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=70.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.278 E(kin)=50.464 temperature=2.827 | | Etotal =56.887 grad(E)=0.227 E(BOND)=57.710 E(ANGL)=34.912 | | E(DIHE)=7.257 E(IMPR)=14.966 E(VDW )=58.142 E(ELEC)=58.480 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=6.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9012.067 E(kin)=5826.822 temperature=326.397 | | Etotal =-14838.889 grad(E)=27.931 E(BOND)=2052.587 E(ANGL)=1571.039 | | E(DIHE)=2864.293 E(IMPR)=309.785 E(VDW )=825.140 E(ELEC)=-22541.497 | | E(HARM)=0.000 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=65.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.336 E(kin)=54.080 temperature=3.029 | | Etotal =190.904 grad(E)=0.341 E(BOND)=54.599 E(ANGL)=44.073 | | E(DIHE)=11.049 E(IMPR)=22.428 E(VDW )=77.073 E(ELEC)=169.749 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.00962 -0.02155 -0.00264 ang. mom. [amu A/ps] : -31445.23659 -15859.98117 253226.03945 kin. ener. [Kcal/mol] : 0.20180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9536.346 E(kin)=5207.203 temperature=291.689 | | Etotal =-14743.549 grad(E)=28.318 E(BOND)=2025.961 E(ANGL)=1617.309 | | E(DIHE)=2853.778 E(IMPR)=400.303 E(VDW )=944.628 E(ELEC)=-22681.578 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=76.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10039.050 E(kin)=5347.585 temperature=299.552 | | Etotal =-15386.635 grad(E)=27.011 E(BOND)=1986.371 E(ANGL)=1472.049 | | E(DIHE)=2854.448 E(IMPR)=309.869 E(VDW )=797.830 E(ELEC)=-22874.175 | | E(HARM)=0.000 E(CDIH)=13.582 E(NCS )=0.000 E(NOE )=53.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9840.173 E(kin)=5418.937 temperature=303.549 | | Etotal =-15259.110 grad(E)=27.137 E(BOND)=1976.207 E(ANGL)=1488.153 | | E(DIHE)=2860.879 E(IMPR)=304.917 E(VDW )=888.341 E(ELEC)=-22857.124 | | E(HARM)=0.000 E(CDIH)=15.618 E(NCS )=0.000 E(NOE )=63.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.923 E(kin)=52.023 temperature=2.914 | | Etotal =155.974 grad(E)=0.349 E(BOND)=50.756 E(ANGL)=40.792 | | E(DIHE)=5.771 E(IMPR)=24.370 E(VDW )=37.810 E(ELEC)=86.826 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=5.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10151.753 E(kin)=5369.977 temperature=300.807 | | Etotal =-15521.730 grad(E)=26.622 E(BOND)=2035.315 E(ANGL)=1461.479 | | E(DIHE)=2861.867 E(IMPR)=274.174 E(VDW )=824.672 E(ELEC)=-23054.511 | | E(HARM)=0.000 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=60.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10107.625 E(kin)=5369.163 temperature=300.761 | | Etotal =-15476.789 grad(E)=26.824 E(BOND)=1944.409 E(ANGL)=1452.268 | | E(DIHE)=2861.560 E(IMPR)=290.796 E(VDW )=777.623 E(ELEC)=-22884.233 | | E(HARM)=0.000 E(CDIH)=12.801 E(NCS )=0.000 E(NOE )=67.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.723 E(kin)=32.791 temperature=1.837 | | Etotal =47.507 grad(E)=0.261 E(BOND)=55.308 E(ANGL)=33.990 | | E(DIHE)=7.177 E(IMPR)=9.928 E(VDW )=43.938 E(ELEC)=87.023 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=9.120 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9973.899 E(kin)=5394.050 temperature=302.155 | | Etotal =-15367.950 grad(E)=26.981 E(BOND)=1960.308 E(ANGL)=1470.210 | | E(DIHE)=2861.220 E(IMPR)=297.857 E(VDW )=832.982 E(ELEC)=-22870.679 | | E(HARM)=0.000 E(CDIH)=14.210 E(NCS )=0.000 E(NOE )=65.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.311 E(kin)=50.102 temperature=2.807 | | Etotal =158.551 grad(E)=0.345 E(BOND)=55.411 E(ANGL)=41.612 | | E(DIHE)=6.521 E(IMPR)=19.901 E(VDW )=68.881 E(ELEC)=87.975 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=7.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10175.716 E(kin)=5365.292 temperature=300.544 | | Etotal =-15541.008 grad(E)=26.856 E(BOND)=2025.864 E(ANGL)=1465.581 | | E(DIHE)=2847.991 E(IMPR)=281.079 E(VDW )=997.542 E(ELEC)=-23223.969 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=57.001 | | 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)=-10169.716 E(kin)=5359.232 temperature=300.205 | | Etotal =-15528.948 grad(E)=26.748 E(BOND)=1947.489 E(ANGL)=1454.110 | | E(DIHE)=2853.889 E(IMPR)=286.746 E(VDW )=936.955 E(ELEC)=-23083.740 | | E(HARM)=0.000 E(CDIH)=12.221 E(NCS )=0.000 E(NOE )=63.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.054 E(kin)=32.938 temperature=1.845 | | Etotal =34.928 grad(E)=0.180 E(BOND)=54.519 E(ANGL)=23.614 | | E(DIHE)=4.764 E(IMPR)=8.834 E(VDW )=60.070 E(ELEC)=84.551 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=8.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10039.171 E(kin)=5382.444 temperature=301.505 | | Etotal =-15421.616 grad(E)=26.903 E(BOND)=1956.035 E(ANGL)=1464.844 | | E(DIHE)=2858.776 E(IMPR)=294.153 E(VDW )=867.640 E(ELEC)=-22941.699 | | E(HARM)=0.000 E(CDIH)=13.547 E(NCS )=0.000 E(NOE )=65.089 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.852 E(kin)=48.005 temperature=2.689 | | Etotal =151.412 grad(E)=0.320 E(BOND)=55.445 E(ANGL)=37.388 | | E(DIHE)=6.918 E(IMPR)=17.818 E(VDW )=82.269 E(ELEC)=132.780 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=8.249 | | 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 777934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10205.006 E(kin)=5361.508 temperature=300.332 | | Etotal =-15566.514 grad(E)=26.853 E(BOND)=2015.474 E(ANGL)=1429.871 | | E(DIHE)=2857.992 E(IMPR)=300.860 E(VDW )=928.430 E(ELEC)=-23180.165 | | E(HARM)=0.000 E(CDIH)=16.136 E(NCS )=0.000 E(NOE )=64.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10196.315 E(kin)=5359.448 temperature=300.217 | | Etotal =-15555.763 grad(E)=26.736 E(BOND)=1942.927 E(ANGL)=1434.170 | | E(DIHE)=2857.456 E(IMPR)=286.363 E(VDW )=994.401 E(ELEC)=-23156.285 | | E(HARM)=0.000 E(CDIH)=16.078 E(NCS )=0.000 E(NOE )=69.126 | | 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)=17.422 E(kin)=25.988 temperature=1.456 | | Etotal =29.168 grad(E)=0.131 E(BOND)=54.932 E(ANGL)=37.146 | | E(DIHE)=7.454 E(IMPR)=13.468 E(VDW )=29.138 E(ELEC)=52.025 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=3.675 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10078.457 E(kin)=5376.695 temperature=301.183 | | Etotal =-15455.153 grad(E)=26.861 E(BOND)=1952.758 E(ANGL)=1457.175 | | E(DIHE)=2858.446 E(IMPR)=292.205 E(VDW )=899.330 E(ELEC)=-22995.345 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=66.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.820 E(kin)=44.681 temperature=2.503 | | Etotal =144.156 grad(E)=0.294 E(BOND)=55.608 E(ANGL)=39.620 | | E(DIHE)=7.079 E(IMPR)=17.171 E(VDW )=91.111 E(ELEC)=150.111 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=7.581 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.03597 0.03320 0.00123 ang. mom. [amu A/ps] : -14801.38775 117997.96752 -7603.13513 kin. ener. [Kcal/mol] : 0.85791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10415.149 E(kin)=5041.064 temperature=282.382 | | Etotal =-15456.213 grad(E)=27.066 E(BOND)=1983.842 E(ANGL)=1470.918 | | E(DIHE)=2857.992 E(IMPR)=401.747 E(VDW )=928.430 E(ELEC)=-23180.165 | | E(HARM)=0.000 E(CDIH)=16.136 E(NCS )=0.000 E(NOE )=64.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11073.390 E(kin)=4920.288 temperature=275.617 | | Etotal =-15993.678 grad(E)=25.848 E(BOND)=1902.886 E(ANGL)=1345.675 | | E(DIHE)=2859.748 E(IMPR)=295.832 E(VDW )=977.782 E(ELEC)=-23450.782 | | E(HARM)=0.000 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=63.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10838.336 E(kin)=4987.311 temperature=279.371 | | Etotal =-15825.647 grad(E)=26.098 E(BOND)=1867.643 E(ANGL)=1365.621 | | E(DIHE)=2869.173 E(IMPR)=292.423 E(VDW )=931.833 E(ELEC)=-23231.858 | | E(HARM)=0.000 E(CDIH)=14.944 E(NCS )=0.000 E(NOE )=64.575 | | 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)=179.661 E(kin)=52.807 temperature=2.958 | | Etotal =142.765 grad(E)=0.355 E(BOND)=37.544 E(ANGL)=33.343 | | E(DIHE)=6.699 E(IMPR)=21.708 E(VDW )=21.991 E(ELEC)=100.916 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=3.494 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11268.494 E(kin)=4913.582 temperature=275.241 | | Etotal =-16182.077 grad(E)=25.381 E(BOND)=1861.605 E(ANGL)=1329.361 | | E(DIHE)=2857.042 E(IMPR)=260.297 E(VDW )=1087.589 E(ELEC)=-23641.461 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=50.222 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11203.502 E(kin)=4932.488 temperature=276.300 | | Etotal =-16135.990 grad(E)=25.628 E(BOND)=1840.356 E(ANGL)=1324.816 | | E(DIHE)=2855.251 E(IMPR)=274.897 E(VDW )=1027.871 E(ELEC)=-23535.834 | | E(HARM)=0.000 E(CDIH)=12.649 E(NCS )=0.000 E(NOE )=64.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.875 E(kin)=31.401 temperature=1.759 | | Etotal =51.810 grad(E)=0.259 E(BOND)=37.641 E(ANGL)=23.354 | | E(DIHE)=5.211 E(IMPR)=11.921 E(VDW )=48.159 E(ELEC)=78.502 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=6.223 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11020.919 E(kin)=4959.899 temperature=277.835 | | Etotal =-15980.818 grad(E)=25.863 E(BOND)=1853.999 E(ANGL)=1345.219 | | E(DIHE)=2862.212 E(IMPR)=283.660 E(VDW )=979.852 E(ELEC)=-23383.846 | | E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=64.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=226.164 E(kin)=51.368 temperature=2.877 | | Etotal =188.709 grad(E)=0.390 E(BOND)=39.991 E(ANGL)=35.283 | | E(DIHE)=9.190 E(IMPR)=19.582 E(VDW )=60.887 E(ELEC)=176.844 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=5.054 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11310.189 E(kin)=4927.314 temperature=276.010 | | Etotal =-16237.503 grad(E)=25.270 E(BOND)=1846.861 E(ANGL)=1263.347 | | E(DIHE)=2849.756 E(IMPR)=271.442 E(VDW )=1014.071 E(ELEC)=-23559.401 | | E(HARM)=0.000 E(CDIH)=12.845 E(NCS )=0.000 E(NOE )=63.576 | | 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)=-11305.398 E(kin)=4914.314 temperature=275.282 | | Etotal =-16219.712 grad(E)=25.482 E(BOND)=1827.914 E(ANGL)=1311.409 | | E(DIHE)=2859.288 E(IMPR)=277.875 E(VDW )=1057.602 E(ELEC)=-23626.916 | | E(HARM)=0.000 E(CDIH)=12.370 E(NCS )=0.000 E(NOE )=60.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.898 E(kin)=28.933 temperature=1.621 | | Etotal =33.920 grad(E)=0.245 E(BOND)=34.644 E(ANGL)=25.166 | | E(DIHE)=5.487 E(IMPR)=8.149 E(VDW )=44.288 E(ELEC)=45.657 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=6.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11115.745 E(kin)=4944.704 temperature=276.984 | | Etotal =-16060.449 grad(E)=25.736 E(BOND)=1845.304 E(ANGL)=1333.949 | | E(DIHE)=2861.237 E(IMPR)=281.732 E(VDW )=1005.768 E(ELEC)=-23464.870 | | E(HARM)=0.000 E(CDIH)=13.321 E(NCS )=0.000 E(NOE )=63.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.602 E(kin)=49.999 temperature=2.801 | | Etotal =191.851 grad(E)=0.392 E(BOND)=40.218 E(ANGL)=35.986 | | E(DIHE)=8.261 E(IMPR)=16.888 E(VDW )=66.848 E(ELEC)=186.208 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=5.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11327.883 E(kin)=4963.822 temperature=278.055 | | Etotal =-16291.704 grad(E)=25.471 E(BOND)=1830.120 E(ANGL)=1279.836 | | E(DIHE)=2833.323 E(IMPR)=293.048 E(VDW )=1037.604 E(ELEC)=-23653.516 | | E(HARM)=0.000 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=73.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11329.590 E(kin)=4913.585 temperature=275.241 | | Etotal =-16243.175 grad(E)=25.444 E(BOND)=1823.719 E(ANGL)=1301.180 | | E(DIHE)=2848.661 E(IMPR)=278.436 E(VDW )=1030.627 E(ELEC)=-23605.874 | | E(HARM)=0.000 E(CDIH)=11.728 E(NCS )=0.000 E(NOE )=68.348 | | 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)=9.192 E(kin)=28.666 temperature=1.606 | | Etotal =29.311 grad(E)=0.259 E(BOND)=37.194 E(ANGL)=23.933 | | E(DIHE)=7.107 E(IMPR)=15.724 E(VDW )=23.393 E(ELEC)=41.559 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=6.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11169.207 E(kin)=4936.924 temperature=276.548 | | Etotal =-16106.131 grad(E)=25.663 E(BOND)=1839.908 E(ANGL)=1325.757 | | E(DIHE)=2858.093 E(IMPR)=280.908 E(VDW )=1011.983 E(ELEC)=-23500.121 | | E(HARM)=0.000 E(CDIH)=12.923 E(NCS )=0.000 E(NOE )=64.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=218.609 E(kin)=47.560 temperature=2.664 | | Etotal =184.608 grad(E)=0.385 E(BOND)=40.575 E(ANGL)=36.274 | | E(DIHE)=9.668 E(IMPR)=16.666 E(VDW )=60.035 E(ELEC)=173.680 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.01802 -0.02350 -0.01393 ang. mom. [amu A/ps] : 121602.35065 263962.52729-104265.97488 kin. ener. [Kcal/mol] : 0.38320 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11759.360 E(kin)=4428.335 temperature=248.059 | | Etotal =-16187.695 grad(E)=25.865 E(BOND)=1802.866 E(ANGL)=1317.756 | | E(DIHE)=2833.323 E(IMPR)=386.392 E(VDW )=1037.604 E(ELEC)=-23653.516 | | E(HARM)=0.000 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=73.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12282.155 E(kin)=4404.021 temperature=246.697 | | Etotal =-16686.176 grad(E)=24.871 E(BOND)=1786.940 E(ANGL)=1222.754 | | E(DIHE)=2840.004 E(IMPR)=286.507 E(VDW )=1022.014 E(ELEC)=-23920.138 | | E(HARM)=0.000 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=64.814 | | 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)=-12075.497 E(kin)=4525.765 temperature=253.517 | | Etotal =-16601.261 grad(E)=24.869 E(BOND)=1751.148 E(ANGL)=1246.758 | | E(DIHE)=2843.717 E(IMPR)=286.112 E(VDW )=966.248 E(ELEC)=-23774.879 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=66.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.030 E(kin)=41.068 temperature=2.300 | | Etotal =146.543 grad(E)=0.278 E(BOND)=25.408 E(ANGL)=34.740 | | E(DIHE)=4.966 E(IMPR)=22.733 E(VDW )=33.865 E(ELEC)=94.463 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=4.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12332.642 E(kin)=4413.401 temperature=247.223 | | Etotal =-16746.043 grad(E)=24.500 E(BOND)=1778.298 E(ANGL)=1198.655 | | E(DIHE)=2851.256 E(IMPR)=291.986 E(VDW )=1170.168 E(ELEC)=-24101.386 | | E(HARM)=0.000 E(CDIH)=11.573 E(NCS )=0.000 E(NOE )=53.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12301.745 E(kin)=4468.804 temperature=250.326 | | Etotal =-16770.550 grad(E)=24.557 E(BOND)=1735.604 E(ANGL)=1196.365 | | E(DIHE)=2850.009 E(IMPR)=276.706 E(VDW )=1120.384 E(ELEC)=-24022.292 | | E(HARM)=0.000 E(CDIH)=11.427 E(NCS )=0.000 E(NOE )=61.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.272 E(kin)=26.116 temperature=1.463 | | Etotal =39.128 grad(E)=0.204 E(BOND)=29.920 E(ANGL)=19.465 | | E(DIHE)=4.525 E(IMPR)=10.773 E(VDW )=58.880 E(ELEC)=84.027 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12188.621 E(kin)=4497.284 temperature=251.921 | | Etotal =-16685.905 grad(E)=24.713 E(BOND)=1743.376 E(ANGL)=1221.562 | | E(DIHE)=2846.863 E(IMPR)=281.409 E(VDW )=1043.316 E(ELEC)=-23898.585 | | E(HARM)=0.000 E(CDIH)=12.065 E(NCS )=0.000 E(NOE )=64.089 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.047 E(kin)=44.670 temperature=2.502 | | Etotal =136.630 grad(E)=0.290 E(BOND)=28.823 E(ANGL)=37.785 | | E(DIHE)=5.698 E(IMPR)=18.400 E(VDW )=90.809 E(ELEC)=152.628 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=5.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12329.784 E(kin)=4517.678 temperature=253.064 | | Etotal =-16847.462 grad(E)=24.363 E(BOND)=1736.021 E(ANGL)=1213.124 | | E(DIHE)=2837.987 E(IMPR)=255.958 E(VDW )=1067.231 E(ELEC)=-24042.066 | | E(HARM)=0.000 E(CDIH)=14.886 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)=-12291.853 E(kin)=4465.443 temperature=250.138 | | Etotal =-16757.296 grad(E)=24.550 E(BOND)=1732.653 E(ANGL)=1215.798 | | E(DIHE)=2841.210 E(IMPR)=269.004 E(VDW )=1130.691 E(ELEC)=-24026.541 | | E(HARM)=0.000 E(CDIH)=11.800 E(NCS )=0.000 E(NOE )=68.089 | | 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)=16.115 E(kin)=29.802 temperature=1.669 | | Etotal =33.979 grad(E)=0.162 E(BOND)=27.499 E(ANGL)=19.743 | | E(DIHE)=7.770 E(IMPR)=11.198 E(VDW )=31.548 E(ELEC)=24.161 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=4.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12223.032 E(kin)=4486.671 temperature=251.327 | | Etotal =-16709.702 grad(E)=24.658 E(BOND)=1739.802 E(ANGL)=1219.640 | | E(DIHE)=2844.979 E(IMPR)=277.274 E(VDW )=1072.441 E(ELEC)=-23941.237 | | E(HARM)=0.000 E(CDIH)=11.976 E(NCS )=0.000 E(NOE )=65.422 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.346 E(kin)=43.031 temperature=2.410 | | Etotal =118.163 grad(E)=0.266 E(BOND)=28.835 E(ANGL)=33.002 | | E(DIHE)=6.991 E(IMPR)=17.369 E(VDW )=86.752 E(ELEC)=139.151 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=5.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12358.142 E(kin)=4490.794 temperature=251.558 | | Etotal =-16848.936 grad(E)=24.332 E(BOND)=1752.207 E(ANGL)=1243.720 | | E(DIHE)=2850.967 E(IMPR)=263.649 E(VDW )=1103.644 E(ELEC)=-24140.341 | | E(HARM)=0.000 E(CDIH)=16.410 E(NCS )=0.000 E(NOE )=60.808 | | 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)=-12342.629 E(kin)=4465.582 temperature=250.146 | | Etotal =-16808.211 grad(E)=24.458 E(BOND)=1727.404 E(ANGL)=1223.127 | | E(DIHE)=2850.129 E(IMPR)=271.752 E(VDW )=1099.705 E(ELEC)=-24054.241 | | E(HARM)=0.000 E(CDIH)=12.721 E(NCS )=0.000 E(NOE )=61.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.724 E(kin)=23.632 temperature=1.324 | | Etotal =26.185 grad(E)=0.140 E(BOND)=35.994 E(ANGL)=19.089 | | E(DIHE)=5.649 E(IMPR)=11.767 E(VDW )=26.470 E(ELEC)=34.551 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=2.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12252.931 E(kin)=4481.398 temperature=251.032 | | Etotal =-16734.330 grad(E)=24.608 E(BOND)=1736.702 E(ANGL)=1220.512 | | E(DIHE)=2846.266 E(IMPR)=275.894 E(VDW )=1079.257 E(ELEC)=-23969.488 | | E(HARM)=0.000 E(CDIH)=12.163 E(NCS )=0.000 E(NOE )=64.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.484 E(kin)=40.147 temperature=2.249 | | Etotal =111.637 grad(E)=0.256 E(BOND)=31.246 E(ANGL)=30.170 | | E(DIHE)=7.043 E(IMPR)=16.328 E(VDW )=77.194 E(ELEC)=131.206 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.02162 0.01706 0.03435 ang. mom. [amu A/ps] : 200066.89373-293751.69641-122222.27786 kin. ener. [Kcal/mol] : 0.69348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12759.193 E(kin)=3991.133 temperature=223.569 | | Etotal =-16750.326 grad(E)=24.893 E(BOND)=1725.690 E(ANGL)=1282.089 | | E(DIHE)=2850.967 E(IMPR)=350.407 E(VDW )=1103.644 E(ELEC)=-24140.341 | | E(HARM)=0.000 E(CDIH)=16.410 E(NCS )=0.000 E(NOE )=60.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13268.351 E(kin)=4056.704 temperature=227.242 | | Etotal =-17325.056 grad(E)=23.561 E(BOND)=1631.180 E(ANGL)=1135.607 | | E(DIHE)=2844.126 E(IMPR)=254.562 E(VDW )=1118.134 E(ELEC)=-24379.790 | | E(HARM)=0.000 E(CDIH)=9.637 E(NCS )=0.000 E(NOE )=61.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13077.617 E(kin)=4079.821 temperature=228.537 | | Etotal =-17157.438 grad(E)=23.921 E(BOND)=1665.594 E(ANGL)=1154.385 | | E(DIHE)=2846.950 E(IMPR)=259.392 E(VDW )=1120.729 E(ELEC)=-24283.182 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=65.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.128 E(kin)=40.210 temperature=2.252 | | Etotal =139.950 grad(E)=0.277 E(BOND)=27.594 E(ANGL)=33.551 | | E(DIHE)=5.073 E(IMPR)=19.468 E(VDW )=19.093 E(ELEC)=81.008 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=2.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13460.974 E(kin)=4034.016 temperature=225.971 | | Etotal =-17494.989 grad(E)=23.504 E(BOND)=1627.720 E(ANGL)=1100.042 | | E(DIHE)=2856.880 E(IMPR)=244.700 E(VDW )=1165.818 E(ELEC)=-24562.326 | | E(HARM)=0.000 E(CDIH)=9.924 E(NCS )=0.000 E(NOE )=62.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13366.603 E(kin)=4040.005 temperature=226.306 | | Etotal =-17406.609 grad(E)=23.517 E(BOND)=1634.070 E(ANGL)=1115.352 | | E(DIHE)=2846.178 E(IMPR)=249.524 E(VDW )=1141.857 E(ELEC)=-24470.410 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=65.060 | | 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)=51.379 E(kin)=21.765 temperature=1.219 | | Etotal =55.993 grad(E)=0.139 E(BOND)=22.752 E(ANGL)=21.465 | | E(DIHE)=8.421 E(IMPR)=9.581 E(VDW )=13.742 E(ELEC)=50.120 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=4.497 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13222.110 E(kin)=4059.913 temperature=227.422 | | Etotal =-17282.023 grad(E)=23.719 E(BOND)=1649.832 E(ANGL)=1134.868 | | E(DIHE)=2846.564 E(IMPR)=254.458 E(VDW )=1131.293 E(ELEC)=-24376.796 | | E(HARM)=0.000 E(CDIH)=12.682 E(NCS )=0.000 E(NOE )=65.075 | | 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)=188.857 E(kin)=37.968 temperature=2.127 | | Etotal =163.958 grad(E)=0.298 E(BOND)=29.799 E(ANGL)=34.265 | | E(DIHE)=6.962 E(IMPR)=16.116 E(VDW )=19.705 E(ELEC)=115.328 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=3.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13427.738 E(kin)=3986.705 temperature=223.321 | | Etotal =-17414.443 grad(E)=23.813 E(BOND)=1652.111 E(ANGL)=1132.996 | | E(DIHE)=2848.799 E(IMPR)=250.574 E(VDW )=1154.357 E(ELEC)=-24515.963 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=53.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13461.426 E(kin)=4011.910 temperature=224.733 | | Etotal =-17473.335 grad(E)=23.418 E(BOND)=1630.282 E(ANGL)=1107.145 | | E(DIHE)=2844.403 E(IMPR)=242.246 E(VDW )=1153.844 E(ELEC)=-24524.478 | | E(HARM)=0.000 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=62.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.052 E(kin)=23.292 temperature=1.305 | | Etotal =29.100 grad(E)=0.211 E(BOND)=21.517 E(ANGL)=22.461 | | E(DIHE)=4.768 E(IMPR)=7.167 E(VDW )=12.883 E(ELEC)=23.250 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=3.571 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13301.882 E(kin)=4043.912 temperature=226.525 | | Etotal =-17345.794 grad(E)=23.619 E(BOND)=1643.315 E(ANGL)=1125.627 | | E(DIHE)=2845.844 E(IMPR)=250.387 E(VDW )=1138.810 E(ELEC)=-24426.023 | | E(HARM)=0.000 E(CDIH)=12.195 E(NCS )=0.000 E(NOE )=64.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.235 E(kin)=40.669 temperature=2.278 | | Etotal =162.287 grad(E)=0.307 E(BOND)=28.831 E(ANGL)=33.492 | | E(DIHE)=6.398 E(IMPR)=14.947 E(VDW )=20.668 E(ELEC)=117.873 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13521.325 E(kin)=4014.551 temperature=224.880 | | Etotal =-17535.876 grad(E)=23.405 E(BOND)=1638.572 E(ANGL)=1082.058 | | E(DIHE)=2851.417 E(IMPR)=228.917 E(VDW )=1174.348 E(ELEC)=-24595.600 | | E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=71.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13463.972 E(kin)=4029.001 temperature=225.690 | | Etotal =-17492.973 grad(E)=23.388 E(BOND)=1632.615 E(ANGL)=1107.367 | | E(DIHE)=2844.190 E(IMPR)=237.565 E(VDW )=1173.510 E(ELEC)=-24564.251 | | E(HARM)=0.000 E(CDIH)=12.844 E(NCS )=0.000 E(NOE )=63.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.460 E(kin)=26.207 temperature=1.468 | | Etotal =38.312 grad(E)=0.264 E(BOND)=20.966 E(ANGL)=22.354 | | E(DIHE)=6.399 E(IMPR)=6.433 E(VDW )=10.218 E(ELEC)=26.713 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=8.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13342.405 E(kin)=4040.184 temperature=226.316 | | Etotal =-17382.589 grad(E)=23.561 E(BOND)=1640.640 E(ANGL)=1121.062 | | E(DIHE)=2845.430 E(IMPR)=247.182 E(VDW )=1147.485 E(ELEC)=-24460.580 | | E(HARM)=0.000 E(CDIH)=12.357 E(NCS )=0.000 E(NOE )=63.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.224 E(kin)=38.130 temperature=2.136 | | Etotal =155.503 grad(E)=0.313 E(BOND)=27.474 E(ANGL)=32.073 | | E(DIHE)=6.438 E(IMPR)=14.448 E(VDW )=23.922 E(ELEC)=119.086 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=5.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.01005 0.02331 -0.00587 ang. mom. [amu A/ps] : 48603.55337 15719.68982 121147.51250 kin. ener. [Kcal/mol] : 0.24298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13958.493 E(kin)=3546.907 temperature=198.685 | | Etotal =-17505.400 grad(E)=23.523 E(BOND)=1615.891 E(ANGL)=1116.525 | | E(DIHE)=2851.417 E(IMPR)=247.607 E(VDW )=1174.348 E(ELEC)=-24595.600 | | E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=71.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14394.296 E(kin)=3580.634 temperature=200.574 | | Etotal =-17974.930 grad(E)=22.666 E(BOND)=1585.072 E(ANGL)=1038.752 | | E(DIHE)=2841.013 E(IMPR)=220.790 E(VDW )=1255.160 E(ELEC)=-24982.992 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=57.157 | | 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)=-14214.589 E(kin)=3624.305 temperature=203.020 | | Etotal =-17838.894 grad(E)=22.879 E(BOND)=1571.004 E(ANGL)=1037.565 | | E(DIHE)=2836.843 E(IMPR)=227.368 E(VDW )=1179.760 E(ELEC)=-24770.279 | | E(HARM)=0.000 E(CDIH)=11.226 E(NCS )=0.000 E(NOE )=67.620 | | 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)=138.250 E(kin)=27.144 temperature=1.520 | | Etotal =121.495 grad(E)=0.262 E(BOND)=21.521 E(ANGL)=20.144 | | E(DIHE)=4.996 E(IMPR)=7.514 E(VDW )=30.982 E(ELEC)=93.421 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=6.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14502.076 E(kin)=3589.766 temperature=201.086 | | Etotal =-18091.842 grad(E)=22.284 E(BOND)=1571.683 E(ANGL)=977.871 | | E(DIHE)=2847.305 E(IMPR)=216.329 E(VDW )=1358.860 E(ELEC)=-25138.874 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=68.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14478.719 E(kin)=3583.500 temperature=200.735 | | Etotal =-18062.219 grad(E)=22.449 E(BOND)=1559.275 E(ANGL)=1014.840 | | E(DIHE)=2840.789 E(IMPR)=217.841 E(VDW )=1330.014 E(ELEC)=-25099.094 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=61.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.296 E(kin)=23.513 temperature=1.317 | | Etotal =31.284 grad(E)=0.142 E(BOND)=17.308 E(ANGL)=16.285 | | E(DIHE)=4.017 E(IMPR)=7.662 E(VDW )=25.583 E(ELEC)=51.522 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14346.654 E(kin)=3603.902 temperature=201.877 | | Etotal =-17950.556 grad(E)=22.664 E(BOND)=1565.140 E(ANGL)=1026.202 | | E(DIHE)=2838.816 E(IMPR)=222.605 E(VDW )=1254.887 E(ELEC)=-24934.687 | | E(HARM)=0.000 E(CDIH)=11.914 E(NCS )=0.000 E(NOE )=64.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.302 E(kin)=32.575 temperature=1.825 | | Etotal =142.613 grad(E)=0.301 E(BOND)=20.390 E(ANGL)=21.554 | | E(DIHE)=4.944 E(IMPR)=8.960 E(VDW )=80.320 E(ELEC)=180.889 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=6.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 799468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14476.577 E(kin)=3569.507 temperature=199.951 | | Etotal =-18046.084 grad(E)=22.542 E(BOND)=1544.102 E(ANGL)=1044.184 | | E(DIHE)=2833.151 E(IMPR)=229.319 E(VDW )=1316.330 E(ELEC)=-25085.675 | | E(HARM)=0.000 E(CDIH)=12.652 E(NCS )=0.000 E(NOE )=59.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14498.133 E(kin)=3567.160 temperature=199.819 | | Etotal =-18065.293 grad(E)=22.409 E(BOND)=1554.658 E(ANGL)=999.593 | | E(DIHE)=2841.385 E(IMPR)=220.291 E(VDW )=1323.958 E(ELEC)=-25079.138 | | E(HARM)=0.000 E(CDIH)=11.301 E(NCS )=0.000 E(NOE )=62.658 | | 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)=11.506 E(kin)=21.773 temperature=1.220 | | Etotal =23.519 grad(E)=0.116 E(BOND)=23.186 E(ANGL)=23.206 | | E(DIHE)=6.318 E(IMPR)=9.586 E(VDW )=34.006 E(ELEC)=35.581 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=4.174 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14397.147 E(kin)=3591.655 temperature=201.191 | | Etotal =-17988.802 grad(E)=22.579 E(BOND)=1561.646 E(ANGL)=1017.333 | | E(DIHE)=2839.672 E(IMPR)=221.833 E(VDW )=1277.911 E(ELEC)=-24982.837 | | E(HARM)=0.000 E(CDIH)=11.709 E(NCS )=0.000 E(NOE )=63.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.561 E(kin)=34.138 temperature=1.912 | | Etotal =129.107 grad(E)=0.281 E(BOND)=21.927 E(ANGL)=25.428 | | E(DIHE)=5.574 E(IMPR)=9.238 E(VDW )=75.805 E(ELEC)=163.929 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=5.769 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 801446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14570.651 E(kin)=3593.265 temperature=201.282 | | Etotal =-18163.917 grad(E)=22.146 E(BOND)=1505.703 E(ANGL)=1042.075 | | E(DIHE)=2836.906 E(IMPR)=223.582 E(VDW )=1289.090 E(ELEC)=-25132.245 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=62.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14524.497 E(kin)=3582.274 temperature=200.666 | | Etotal =-18106.771 grad(E)=22.348 E(BOND)=1549.429 E(ANGL)=1013.684 | | E(DIHE)=2833.615 E(IMPR)=218.019 E(VDW )=1322.427 E(ELEC)=-25116.748 | | E(HARM)=0.000 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=61.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.761 E(kin)=20.753 temperature=1.163 | | Etotal =32.965 grad(E)=0.097 E(BOND)=19.872 E(ANGL)=20.619 | | E(DIHE)=6.318 E(IMPR)=9.677 E(VDW )=21.935 E(ELEC)=16.217 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=6.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14428.984 E(kin)=3589.310 temperature=201.060 | | Etotal =-18018.294 grad(E)=22.521 E(BOND)=1558.591 E(ANGL)=1016.421 | | E(DIHE)=2838.158 E(IMPR)=220.880 E(VDW )=1289.040 E(ELEC)=-25016.315 | | E(HARM)=0.000 E(CDIH)=11.664 E(NCS )=0.000 E(NOE )=63.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.635 E(kin)=31.595 temperature=1.770 | | Etotal =124.027 grad(E)=0.268 E(BOND)=22.075 E(ANGL)=24.366 | | E(DIHE)=6.337 E(IMPR)=9.494 E(VDW )=69.294 E(ELEC)=153.566 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=6.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.02130 0.03079 -0.00543 ang. mom. [amu A/ps] : -55544.36721 26439.49285 145174.23800 kin. ener. [Kcal/mol] : 0.51213 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14947.352 E(kin)=3194.223 temperature=178.929 | | Etotal =-18141.575 grad(E)=22.223 E(BOND)=1483.911 E(ANGL)=1076.559 | | E(DIHE)=2836.906 E(IMPR)=233.231 E(VDW )=1289.090 E(ELEC)=-25132.245 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=62.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15453.702 E(kin)=3142.695 temperature=176.042 | | Etotal =-18596.396 grad(E)=21.108 E(BOND)=1447.295 E(ANGL)=926.454 | | E(DIHE)=2833.949 E(IMPR)=211.049 E(VDW )=1316.675 E(ELEC)=-25398.466 | | E(HARM)=0.000 E(CDIH)=9.639 E(NCS )=0.000 E(NOE )=57.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15268.566 E(kin)=3185.068 temperature=178.416 | | Etotal =-18453.634 grad(E)=21.334 E(BOND)=1464.081 E(ANGL)=950.675 | | E(DIHE)=2837.353 E(IMPR)=205.915 E(VDW )=1297.312 E(ELEC)=-25281.798 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=61.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.062 E(kin)=34.456 temperature=1.930 | | Etotal =124.020 grad(E)=0.295 E(BOND)=33.291 E(ANGL)=29.488 | | E(DIHE)=4.419 E(IMPR)=6.842 E(VDW )=35.005 E(ELEC)=118.991 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=4.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15497.123 E(kin)=3105.251 temperature=173.945 | | Etotal =-18602.374 grad(E)=21.043 E(BOND)=1460.161 E(ANGL)=898.288 | | E(DIHE)=2841.468 E(IMPR)=207.893 E(VDW )=1367.788 E(ELEC)=-25449.835 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=64.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15480.513 E(kin)=3128.244 temperature=175.233 | | Etotal =-18608.757 grad(E)=20.981 E(BOND)=1447.751 E(ANGL)=905.248 | | E(DIHE)=2836.138 E(IMPR)=201.767 E(VDW )=1350.446 E(ELEC)=-25423.849 | | E(HARM)=0.000 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=62.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.103 E(kin)=20.637 temperature=1.156 | | Etotal =22.857 grad(E)=0.164 E(BOND)=27.089 E(ANGL)=16.599 | | E(DIHE)=4.986 E(IMPR)=6.760 E(VDW )=12.323 E(ELEC)=28.839 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15374.539 E(kin)=3156.656 temperature=176.824 | | Etotal =-18531.196 grad(E)=21.158 E(BOND)=1455.916 E(ANGL)=927.961 | | E(DIHE)=2836.745 E(IMPR)=203.841 E(VDW )=1323.879 E(ELEC)=-25352.823 | | E(HARM)=0.000 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=62.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.251 E(kin)=40.172 temperature=2.250 | | Etotal =118.184 grad(E)=0.297 E(BOND)=31.428 E(ANGL)=32.991 | | E(DIHE)=4.750 E(IMPR)=7.110 E(VDW )=37.342 E(ELEC)=111.981 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=3.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15531.603 E(kin)=3134.045 temperature=175.558 | | Etotal =-18665.648 grad(E)=20.818 E(BOND)=1417.278 E(ANGL)=897.018 | | E(DIHE)=2842.029 E(IMPR)=205.222 E(VDW )=1375.289 E(ELEC)=-25466.339 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=57.970 | | 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)=-15506.840 E(kin)=3128.730 temperature=175.260 | | Etotal =-18635.570 grad(E)=20.932 E(BOND)=1450.017 E(ANGL)=903.263 | | E(DIHE)=2837.056 E(IMPR)=200.842 E(VDW )=1395.814 E(ELEC)=-25491.223 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=57.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.051 E(kin)=20.730 temperature=1.161 | | Etotal =27.461 grad(E)=0.097 E(BOND)=27.796 E(ANGL)=13.942 | | E(DIHE)=5.344 E(IMPR)=5.749 E(VDW )=21.269 E(ELEC)=30.989 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=3.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15418.640 E(kin)=3147.347 temperature=176.303 | | Etotal =-18565.987 grad(E)=21.082 E(BOND)=1453.949 E(ANGL)=919.729 | | E(DIHE)=2836.849 E(IMPR)=202.841 E(VDW )=1347.858 E(ELEC)=-25398.957 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=60.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.061 E(kin)=37.315 temperature=2.090 | | Etotal =109.471 grad(E)=0.270 E(BOND)=30.393 E(ANGL)=30.430 | | E(DIHE)=4.958 E(IMPR)=6.835 E(VDW )=47.226 E(ELEC)=113.739 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=4.249 | | 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 805076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15577.821 E(kin)=3157.499 temperature=176.872 | | Etotal =-18735.320 grad(E)=20.707 E(BOND)=1411.003 E(ANGL)=886.216 | | E(DIHE)=2833.631 E(IMPR)=184.584 E(VDW )=1396.739 E(ELEC)=-25524.783 | | E(HARM)=0.000 E(CDIH)=14.565 E(NCS )=0.000 E(NOE )=62.724 | | 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)=-15569.604 E(kin)=3130.315 temperature=175.349 | | Etotal =-18699.918 grad(E)=20.834 E(BOND)=1432.192 E(ANGL)=889.518 | | E(DIHE)=2832.610 E(IMPR)=193.268 E(VDW )=1366.245 E(ELEC)=-25486.120 | | E(HARM)=0.000 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=62.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.997 E(kin)=18.027 temperature=1.010 | | Etotal =16.622 grad(E)=0.116 E(BOND)=23.573 E(ANGL)=16.022 | | E(DIHE)=3.265 E(IMPR)=8.152 E(VDW )=14.807 E(ELEC)=28.901 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=5.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15456.381 E(kin)=3143.089 temperature=176.064 | | Etotal =-18599.470 grad(E)=21.020 E(BOND)=1448.510 E(ANGL)=912.176 | | E(DIHE)=2835.789 E(IMPR)=200.448 E(VDW )=1352.455 E(ELEC)=-25420.748 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=61.237 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.423 E(kin)=34.350 temperature=1.924 | | Etotal =111.447 grad(E)=0.264 E(BOND)=30.340 E(ANGL)=30.492 | | E(DIHE)=4.947 E(IMPR)=8.297 E(VDW )=42.320 E(ELEC)=106.469 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=4.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.02373 0.04231 -0.01411 ang. mom. [amu A/ps] : -37707.84849 242560.34227 -98402.39290 kin. ener. [Kcal/mol] : 0.91314 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16051.019 E(kin)=2654.563 temperature=148.699 | | Etotal =-18705.582 grad(E)=20.853 E(BOND)=1401.047 E(ANGL)=915.668 | | E(DIHE)=2833.631 E(IMPR)=194.827 E(VDW )=1396.739 E(ELEC)=-25524.783 | | E(HARM)=0.000 E(CDIH)=14.565 E(NCS )=0.000 E(NOE )=62.724 | | 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 806760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16498.786 E(kin)=2685.137 temperature=150.412 | | Etotal =-19183.923 grad(E)=19.412 E(BOND)=1330.766 E(ANGL)=823.071 | | E(DIHE)=2823.657 E(IMPR)=182.076 E(VDW )=1423.511 E(ELEC)=-25836.400 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=60.544 | | 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)=-16313.957 E(kin)=2732.531 temperature=153.066 | | Etotal =-19046.489 grad(E)=19.801 E(BOND)=1360.738 E(ANGL)=818.666 | | E(DIHE)=2830.157 E(IMPR)=182.276 E(VDW )=1388.644 E(ELEC)=-25699.026 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=62.785 | | 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)=146.962 E(kin)=32.257 temperature=1.807 | | Etotal =132.173 grad(E)=0.322 E(BOND)=25.023 E(ANGL)=26.465 | | E(DIHE)=4.659 E(IMPR)=6.628 E(VDW )=18.791 E(ELEC)=98.247 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=4.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16567.326 E(kin)=2668.733 temperature=149.493 | | Etotal =-19236.059 grad(E)=19.305 E(BOND)=1344.512 E(ANGL)=801.844 | | E(DIHE)=2832.872 E(IMPR)=189.462 E(VDW )=1507.168 E(ELEC)=-25978.473 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=60.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16536.150 E(kin)=2685.708 temperature=150.444 | | Etotal =-19221.858 grad(E)=19.392 E(BOND)=1351.955 E(ANGL)=803.108 | | E(DIHE)=2827.840 E(IMPR)=178.881 E(VDW )=1490.321 E(ELEC)=-25943.283 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=58.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.973 E(kin)=20.717 temperature=1.160 | | Etotal =27.183 grad(E)=0.161 E(BOND)=20.541 E(ANGL)=12.281 | | E(DIHE)=4.040 E(IMPR)=7.401 E(VDW )=40.955 E(ELEC)=67.373 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=3.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16425.054 E(kin)=2709.120 temperature=151.755 | | Etotal =-19134.173 grad(E)=19.596 E(BOND)=1356.347 E(ANGL)=810.887 | | E(DIHE)=2828.998 E(IMPR)=180.579 E(VDW )=1439.482 E(ELEC)=-25821.155 | | E(HARM)=0.000 E(CDIH)=9.993 E(NCS )=0.000 E(NOE )=60.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.844 E(kin)=35.818 temperature=2.006 | | Etotal =129.588 grad(E)=0.326 E(BOND)=23.310 E(ANGL)=22.048 | | E(DIHE)=4.512 E(IMPR)=7.227 E(VDW )=59.998 E(ELEC)=148.361 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=4.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16612.459 E(kin)=2730.927 temperature=152.977 | | Etotal =-19343.387 grad(E)=18.966 E(BOND)=1314.296 E(ANGL)=803.375 | | E(DIHE)=2832.848 E(IMPR)=169.666 E(VDW )=1442.174 E(ELEC)=-25974.470 | | E(HARM)=0.000 E(CDIH)=9.054 E(NCS )=0.000 E(NOE )=59.670 | | 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)=-16586.993 E(kin)=2684.476 temperature=150.375 | | Etotal =-19271.468 grad(E)=19.311 E(BOND)=1339.843 E(ANGL)=801.698 | | E(DIHE)=2835.880 E(IMPR)=176.460 E(VDW )=1462.845 E(ELEC)=-25958.296 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=60.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.565 E(kin)=22.035 temperature=1.234 | | Etotal =27.396 grad(E)=0.176 E(BOND)=22.698 E(ANGL)=12.886 | | E(DIHE)=2.888 E(IMPR)=7.099 E(VDW )=21.147 E(ELEC)=18.209 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=4.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16479.033 E(kin)=2700.905 temperature=151.295 | | Etotal =-19179.938 grad(E)=19.501 E(BOND)=1350.845 E(ANGL)=807.824 | | E(DIHE)=2831.292 E(IMPR)=179.206 E(VDW )=1447.270 E(ELEC)=-25866.869 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=60.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.606 E(kin)=33.943 temperature=1.901 | | Etotal =125.037 grad(E)=0.315 E(BOND)=24.382 E(ANGL)=19.955 | | E(DIHE)=5.184 E(IMPR)=7.442 E(VDW )=51.674 E(ELEC)=137.710 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16607.178 E(kin)=2680.809 temperature=150.169 | | Etotal =-19287.987 grad(E)=19.274 E(BOND)=1333.776 E(ANGL)=810.180 | | E(DIHE)=2827.878 E(IMPR)=171.359 E(VDW )=1550.451 E(ELEC)=-26048.635 | | E(HARM)=0.000 E(CDIH)=7.844 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16616.594 E(kin)=2676.340 temperature=149.919 | | Etotal =-19292.934 grad(E)=19.272 E(BOND)=1346.061 E(ANGL)=790.418 | | E(DIHE)=2828.823 E(IMPR)=176.440 E(VDW )=1508.652 E(ELEC)=-26012.525 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=59.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.095 E(kin)=16.875 temperature=0.945 | | Etotal =18.408 grad(E)=0.159 E(BOND)=18.310 E(ANGL)=15.568 | | E(DIHE)=3.724 E(IMPR)=7.056 E(VDW )=29.593 E(ELEC)=23.185 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=1.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16513.423 E(kin)=2694.764 temperature=150.951 | | Etotal =-19208.187 grad(E)=19.444 E(BOND)=1349.649 E(ANGL)=803.473 | | E(DIHE)=2830.675 E(IMPR)=178.514 E(VDW )=1462.615 E(ELEC)=-25903.283 | | E(HARM)=0.000 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=60.307 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.316 E(kin)=32.379 temperature=1.814 | | Etotal =119.183 grad(E)=0.301 E(BOND)=23.108 E(ANGL)=20.397 | | E(DIHE)=4.976 E(IMPR)=7.445 E(VDW )=54.111 E(ELEC)=135.408 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=4.161 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.01540 0.05531 -0.02465 ang. mom. [amu A/ps] : -88825.88781 -50857.02877 154677.40011 kin. ener. [Kcal/mol] : 1.39701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17049.007 E(kin)=2205.115 temperature=123.522 | | Etotal =-19254.122 grad(E)=19.462 E(BOND)=1333.776 E(ANGL)=838.906 | | E(DIHE)=2827.878 E(IMPR)=176.497 E(VDW )=1550.451 E(ELEC)=-26048.635 | | E(HARM)=0.000 E(CDIH)=7.844 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 | ------------------------------------------------------------------------------- NBONDS: found 809228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17491.557 E(kin)=2255.986 temperature=126.372 | | Etotal =-19747.543 grad(E)=18.129 E(BOND)=1212.256 E(ANGL)=743.941 | | E(DIHE)=2829.721 E(IMPR)=154.019 E(VDW )=1445.188 E(ELEC)=-26202.050 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=59.310 | | 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)=-17319.260 E(kin)=2286.483 temperature=128.080 | | Etotal =-19605.742 grad(E)=18.318 E(BOND)=1262.642 E(ANGL)=729.438 | | E(DIHE)=2823.632 E(IMPR)=164.778 E(VDW )=1486.359 E(ELEC)=-26142.526 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=58.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.369 E(kin)=31.020 temperature=1.738 | | Etotal =114.547 grad(E)=0.305 E(BOND)=31.185 E(ANGL)=27.152 | | E(DIHE)=3.633 E(IMPR)=6.866 E(VDW )=27.000 E(ELEC)=59.170 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=1.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17599.757 E(kin)=2246.758 temperature=125.855 | | Etotal =-19846.515 grad(E)=17.666 E(BOND)=1221.261 E(ANGL)=685.918 | | E(DIHE)=2834.346 E(IMPR)=162.249 E(VDW )=1590.760 E(ELEC)=-26410.764 | | E(HARM)=0.000 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=60.244 | | 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)=-17566.314 E(kin)=2244.090 temperature=125.706 | | Etotal =-19810.404 grad(E)=17.840 E(BOND)=1234.934 E(ANGL)=705.882 | | E(DIHE)=2828.432 E(IMPR)=156.588 E(VDW )=1548.893 E(ELEC)=-26355.470 | | E(HARM)=0.000 E(CDIH)=9.966 E(NCS )=0.000 E(NOE )=60.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.521 E(kin)=17.841 temperature=0.999 | | Etotal =30.549 grad(E)=0.206 E(BOND)=25.090 E(ANGL)=16.151 | | E(DIHE)=3.090 E(IMPR)=5.411 E(VDW )=53.387 E(ELEC)=79.568 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=2.146 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17442.787 E(kin)=2265.287 temperature=126.893 | | Etotal =-19708.073 grad(E)=18.079 E(BOND)=1248.788 E(ANGL)=717.660 | | E(DIHE)=2826.032 E(IMPR)=160.683 E(VDW )=1517.626 E(ELEC)=-26248.998 | | E(HARM)=0.000 E(CDIH)=10.459 E(NCS )=0.000 E(NOE )=59.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.529 E(kin)=33.008 temperature=1.849 | | Etotal =132.283 grad(E)=0.353 E(BOND)=31.511 E(ANGL)=25.254 | | E(DIHE)=4.139 E(IMPR)=7.415 E(VDW )=52.604 E(ELEC)=127.484 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=1.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17599.225 E(kin)=2246.083 temperature=125.817 | | Etotal =-19845.308 grad(E)=17.471 E(BOND)=1215.132 E(ANGL)=688.935 | | E(DIHE)=2823.081 E(IMPR)=156.322 E(VDW )=1569.083 E(ELEC)=-26373.359 | | E(HARM)=0.000 E(CDIH)=8.802 E(NCS )=0.000 E(NOE )=66.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17598.376 E(kin)=2230.819 temperature=124.962 | | Etotal =-19829.195 grad(E)=17.769 E(BOND)=1238.349 E(ANGL)=702.797 | | E(DIHE)=2825.201 E(IMPR)=154.254 E(VDW )=1584.867 E(ELEC)=-26403.071 | | E(HARM)=0.000 E(CDIH)=9.946 E(NCS )=0.000 E(NOE )=58.463 | | 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)=6.874 E(kin)=16.877 temperature=0.945 | | Etotal =17.643 grad(E)=0.194 E(BOND)=31.617 E(ANGL)=11.598 | | E(DIHE)=6.062 E(IMPR)=4.556 E(VDW )=11.424 E(ELEC)=30.393 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=2.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17494.650 E(kin)=2253.797 temperature=126.250 | | Etotal =-19748.447 grad(E)=17.976 E(BOND)=1245.309 E(ANGL)=712.706 | | E(DIHE)=2825.755 E(IMPR)=158.540 E(VDW )=1540.040 E(ELEC)=-26300.356 | | E(HARM)=0.000 E(CDIH)=10.288 E(NCS )=0.000 E(NOE )=59.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.117 E(kin)=32.944 temperature=1.845 | | Etotal =122.596 grad(E)=0.342 E(BOND)=31.928 E(ANGL)=22.784 | | E(DIHE)=4.881 E(IMPR)=7.264 E(VDW )=53.787 E(ELEC)=128.133 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=2.354 | | 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 812931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17560.140 E(kin)=2229.512 temperature=124.889 | | Etotal =-19789.652 grad(E)=17.834 E(BOND)=1233.822 E(ANGL)=718.897 | | E(DIHE)=2825.947 E(IMPR)=157.823 E(VDW )=1603.970 E(ELEC)=-26395.493 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=56.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17585.799 E(kin)=2226.738 temperature=124.734 | | Etotal =-19812.537 grad(E)=17.802 E(BOND)=1233.540 E(ANGL)=700.435 | | E(DIHE)=2826.192 E(IMPR)=151.961 E(VDW )=1576.096 E(ELEC)=-26369.285 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=59.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.549 E(kin)=15.313 temperature=0.858 | | Etotal =24.149 grad(E)=0.200 E(BOND)=26.043 E(ANGL)=14.721 | | E(DIHE)=5.051 E(IMPR)=6.438 E(VDW )=19.101 E(ELEC)=41.063 | | E(HARM)=0.000 E(CDIH)=1.689 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 200 steps ----------------------------- | E(kin)+E(total)=-17517.437 E(kin)=2247.033 temperature=125.871 | | Etotal =-19764.470 grad(E)=17.932 E(BOND)=1242.366 E(ANGL)=709.638 | | E(DIHE)=2825.864 E(IMPR)=156.895 E(VDW )=1549.054 E(ELEC)=-26317.588 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=59.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.463 E(kin)=31.779 temperature=1.780 | | Etotal =110.400 grad(E)=0.321 E(BOND)=30.985 E(ANGL)=21.719 | | E(DIHE)=4.927 E(IMPR)=7.619 E(VDW )=50.047 E(ELEC)=116.730 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=2.567 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : -0.01081 -0.02084 -0.00325 ang. mom. [amu A/ps] : 25473.29705 25695.34928 35005.35783 kin. ener. [Kcal/mol] : 0.20098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17977.204 E(kin)=1789.724 temperature=100.254 | | Etotal =-19766.928 grad(E)=17.955 E(BOND)=1233.822 E(ANGL)=741.620 | | E(DIHE)=2825.947 E(IMPR)=157.823 E(VDW )=1603.970 E(ELEC)=-26395.493 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=56.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18497.740 E(kin)=1820.414 temperature=101.973 | | Etotal =-20318.154 grad(E)=15.857 E(BOND)=1109.355 E(ANGL)=606.783 | | E(DIHE)=2815.553 E(IMPR)=121.836 E(VDW )=1624.969 E(ELEC)=-26665.681 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=62.339 | | 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)=-18304.278 E(kin)=1848.665 temperature=103.555 | | Etotal =-20152.943 grad(E)=16.486 E(BOND)=1153.602 E(ANGL)=634.283 | | E(DIHE)=2815.484 E(IMPR)=143.569 E(VDW )=1581.856 E(ELEC)=-26550.163 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=59.208 | | 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)=162.836 E(kin)=36.271 temperature=2.032 | | Etotal =136.658 grad(E)=0.411 E(BOND)=29.903 E(ANGL)=28.077 | | E(DIHE)=6.461 E(IMPR)=7.918 E(VDW )=26.382 E(ELEC)=87.937 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18594.051 E(kin)=1780.533 temperature=99.739 | | Etotal =-20374.584 grad(E)=15.858 E(BOND)=1121.568 E(ANGL)=600.395 | | E(DIHE)=2817.720 E(IMPR)=137.417 E(VDW )=1704.859 E(ELEC)=-26828.949 | | E(HARM)=0.000 E(CDIH)=9.352 E(NCS )=0.000 E(NOE )=63.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18542.654 E(kin)=1796.198 temperature=100.616 | | Etotal =-20338.852 grad(E)=15.976 E(BOND)=1137.299 E(ANGL)=608.939 | | E(DIHE)=2814.203 E(IMPR)=137.254 E(VDW )=1670.387 E(ELEC)=-26773.202 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=58.280 | | 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)=24.452 E(kin)=15.409 temperature=0.863 | | Etotal =29.976 grad(E)=0.180 E(BOND)=21.526 E(ANGL)=11.408 | | E(DIHE)=3.211 E(IMPR)=5.725 E(VDW )=26.914 E(ELEC)=49.489 | | E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=2.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18423.466 E(kin)=1822.431 temperature=102.086 | | Etotal =-20245.897 grad(E)=16.231 E(BOND)=1145.451 E(ANGL)=621.611 | | E(DIHE)=2814.844 E(IMPR)=140.412 E(VDW )=1626.121 E(ELEC)=-26661.683 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=58.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.621 E(kin)=38.272 temperature=2.144 | | Etotal =135.748 grad(E)=0.407 E(BOND)=27.299 E(ANGL)=24.896 | | E(DIHE)=5.142 E(IMPR)=7.596 E(VDW )=51.669 E(ELEC)=132.392 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=2.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18594.536 E(kin)=1800.846 temperature=100.877 | | Etotal =-20395.382 grad(E)=15.818 E(BOND)=1099.790 E(ANGL)=603.103 | | E(DIHE)=2821.176 E(IMPR)=139.466 E(VDW )=1618.831 E(ELEC)=-26746.741 | | E(HARM)=0.000 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=59.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18592.914 E(kin)=1785.730 temperature=100.030 | | Etotal =-20378.644 grad(E)=15.881 E(BOND)=1126.965 E(ANGL)=600.940 | | E(DIHE)=2817.742 E(IMPR)=135.607 E(VDW )=1673.024 E(ELEC)=-26804.299 | | E(HARM)=0.000 E(CDIH)=8.684 E(NCS )=0.000 E(NOE )=62.693 | | 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)=6.078 E(kin)=11.899 temperature=0.667 | | Etotal =12.734 grad(E)=0.107 E(BOND)=20.748 E(ANGL)=8.859 | | E(DIHE)=3.716 E(IMPR)=5.250 E(VDW )=28.091 E(ELEC)=32.587 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=2.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18479.949 E(kin)=1810.198 temperature=101.401 | | Etotal =-20290.146 grad(E)=16.114 E(BOND)=1139.289 E(ANGL)=614.721 | | E(DIHE)=2815.810 E(IMPR)=138.810 E(VDW )=1641.756 E(ELEC)=-26709.221 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=60.060 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.802 E(kin)=36.373 temperature=2.037 | | Etotal =127.495 grad(E)=0.376 E(BOND)=26.763 E(ANGL)=23.115 | | E(DIHE)=4.909 E(IMPR)=7.265 E(VDW )=50.316 E(ELEC)=128.682 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=3.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18589.887 E(kin)=1781.754 temperature=99.807 | | Etotal =-20371.641 grad(E)=15.905 E(BOND)=1131.507 E(ANGL)=627.829 | | E(DIHE)=2816.008 E(IMPR)=132.563 E(VDW )=1726.811 E(ELEC)=-26874.823 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=60.272 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18593.842 E(kin)=1784.299 temperature=99.950 | | Etotal =-20378.141 grad(E)=15.881 E(BOND)=1131.103 E(ANGL)=605.769 | | E(DIHE)=2815.948 E(IMPR)=138.558 E(VDW )=1651.914 E(ELEC)=-26792.769 | | E(HARM)=0.000 E(CDIH)=9.961 E(NCS )=0.000 E(NOE )=61.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.783 E(kin)=10.000 temperature=0.560 | | Etotal =11.224 grad(E)=0.110 E(BOND)=24.044 E(ANGL)=12.945 | | E(DIHE)=4.635 E(IMPR)=4.013 E(VDW )=42.269 E(ELEC)=47.440 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18508.422 E(kin)=1803.723 temperature=101.038 | | Etotal =-20312.145 grad(E)=16.056 E(BOND)=1137.242 E(ANGL)=612.483 | | E(DIHE)=2815.844 E(IMPR)=138.747 E(VDW )=1644.295 E(ELEC)=-26730.108 | | E(HARM)=0.000 E(CDIH)=8.963 E(NCS )=0.000 E(NOE )=60.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.315 E(kin)=33.809 temperature=1.894 | | Etotal =116.938 grad(E)=0.346 E(BOND)=26.349 E(ANGL)=21.393 | | E(DIHE)=4.842 E(IMPR)=6.605 E(VDW )=48.629 E(ELEC)=119.544 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=3.322 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00631 0.00600 -0.00007 ang. mom. [amu A/ps] : -37396.29980 48427.63626-154823.33867 kin. ener. [Kcal/mol] : 0.02713 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19017.122 E(kin)=1354.519 temperature=75.875 | | Etotal =-20371.641 grad(E)=15.905 E(BOND)=1131.507 E(ANGL)=627.829 | | E(DIHE)=2816.008 E(IMPR)=132.563 E(VDW )=1726.811 E(ELEC)=-26874.823 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=60.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19484.979 E(kin)=1351.359 temperature=75.698 | | Etotal =-20836.338 grad(E)=13.935 E(BOND)=1025.478 E(ANGL)=525.649 | | E(DIHE)=2813.279 E(IMPR)=119.565 E(VDW )=1651.253 E(ELEC)=-27041.574 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=61.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19323.221 E(kin)=1395.464 temperature=78.169 | | Etotal =-20718.685 grad(E)=14.362 E(BOND)=1048.488 E(ANGL)=546.088 | | E(DIHE)=2810.891 E(IMPR)=120.018 E(VDW )=1640.965 E(ELEC)=-26955.809 | | E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=61.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.393 E(kin)=35.852 temperature=2.008 | | Etotal =115.780 grad(E)=0.414 E(BOND)=23.933 E(ANGL)=24.922 | | E(DIHE)=2.721 E(IMPR)=3.094 E(VDW )=31.827 E(ELEC)=52.196 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=2.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19585.889 E(kin)=1348.404 temperature=75.533 | | Etotal =-20934.293 grad(E)=13.589 E(BOND)=1036.001 E(ANGL)=503.067 | | E(DIHE)=2808.979 E(IMPR)=111.991 E(VDW )=1770.311 E(ELEC)=-27229.993 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=56.887 | | 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)=-19537.433 E(kin)=1350.909 temperature=75.673 | | Etotal =-20888.342 grad(E)=13.833 E(BOND)=1029.498 E(ANGL)=513.839 | | E(DIHE)=2807.235 E(IMPR)=115.798 E(VDW )=1734.080 E(ELEC)=-27155.721 | | E(HARM)=0.000 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=58.718 | | 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)=26.453 E(kin)=13.632 temperature=0.764 | | Etotal =28.577 grad(E)=0.181 E(BOND)=10.361 E(ANGL)=10.541 | | E(DIHE)=3.116 E(IMPR)=3.424 E(VDW )=37.119 E(ELEC)=57.827 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=1.792 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19430.327 E(kin)=1373.186 temperature=76.921 | | Etotal =-20803.514 grad(E)=14.098 E(BOND)=1038.993 E(ANGL)=529.964 | | E(DIHE)=2809.063 E(IMPR)=117.908 E(VDW )=1687.523 E(ELEC)=-27055.765 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=59.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.152 E(kin)=35.098 temperature=1.966 | | Etotal =119.610 grad(E)=0.415 E(BOND)=20.742 E(ANGL)=25.022 | | E(DIHE)=3.449 E(IMPR)=3.886 E(VDW )=57.991 E(ELEC)=114.129 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=2.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19566.515 E(kin)=1350.534 temperature=75.652 | | Etotal =-20917.049 grad(E)=13.579 E(BOND)=1021.067 E(ANGL)=514.657 | | E(DIHE)=2813.442 E(IMPR)=102.857 E(VDW )=1806.827 E(ELEC)=-27238.638 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=57.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19582.963 E(kin)=1336.607 temperature=74.872 | | Etotal =-20919.570 grad(E)=13.719 E(BOND)=1025.773 E(ANGL)=508.361 | | E(DIHE)=2809.233 E(IMPR)=115.542 E(VDW )=1778.454 E(ELEC)=-27220.938 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=57.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.689 E(kin)=10.830 temperature=0.607 | | Etotal =13.949 grad(E)=0.140 E(BOND)=12.031 E(ANGL)=7.180 | | E(DIHE)=2.701 E(IMPR)=3.604 E(VDW )=16.262 E(ELEC)=16.603 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=2.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19481.206 E(kin)=1360.993 temperature=76.238 | | Etotal =-20842.199 grad(E)=13.972 E(BOND)=1034.587 E(ANGL)=522.763 | | E(DIHE)=2809.119 E(IMPR)=117.119 E(VDW )=1717.833 E(ELEC)=-27110.823 | | E(HARM)=0.000 E(CDIH)=8.254 E(NCS )=0.000 E(NOE )=58.949 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.520 E(kin)=34.025 temperature=1.906 | | Etotal =112.231 grad(E)=0.391 E(BOND)=19.336 E(ANGL)=23.201 | | E(DIHE)=3.220 E(IMPR)=3.955 E(VDW )=64.557 E(ELEC)=121.812 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=2.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19564.784 E(kin)=1325.122 temperature=74.228 | | Etotal =-20889.906 grad(E)=13.995 E(BOND)=1040.763 E(ANGL)=532.150 | | E(DIHE)=2811.182 E(IMPR)=119.101 E(VDW )=1760.382 E(ELEC)=-27219.361 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=58.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19572.857 E(kin)=1338.554 temperature=74.981 | | Etotal =-20911.412 grad(E)=13.748 E(BOND)=1026.479 E(ANGL)=515.325 | | E(DIHE)=2805.382 E(IMPR)=115.296 E(VDW )=1771.686 E(ELEC)=-27210.874 | | E(HARM)=0.000 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=57.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.650 E(kin)=7.853 temperature=0.440 | | Etotal =8.894 grad(E)=0.090 E(BOND)=7.717 E(ANGL)=7.020 | | E(DIHE)=3.430 E(IMPR)=4.225 E(VDW )=22.994 E(ELEC)=21.098 | | E(HARM)=0.000 E(CDIH)=1.243 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)=-19504.119 E(kin)=1355.383 temperature=75.924 | | Etotal =-20859.502 grad(E)=13.916 E(BOND)=1032.560 E(ANGL)=520.903 | | E(DIHE)=2808.185 E(IMPR)=116.663 E(VDW )=1731.296 E(ELEC)=-27135.835 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=58.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.846 E(kin)=31.275 temperature=1.752 | | Etotal =101.808 grad(E)=0.355 E(BOND)=17.539 E(ANGL)=20.650 | | E(DIHE)=3.652 E(IMPR)=4.101 E(VDW )=61.657 E(ELEC)=114.529 | | E(HARM)=0.000 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=2.625 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.01162 0.02973 0.01988 ang. mom. [amu A/ps] : -29064.42236 -28218.64287 -61804.05005 kin. ener. [Kcal/mol] : 0.50610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19984.732 E(kin)=905.174 temperature=50.705 | | Etotal =-20889.906 grad(E)=13.995 E(BOND)=1040.763 E(ANGL)=532.150 | | E(DIHE)=2811.182 E(IMPR)=119.101 E(VDW )=1760.382 E(ELEC)=-27219.361 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=58.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20492.084 E(kin)=899.873 temperature=50.408 | | Etotal =-21391.957 grad(E)=11.383 E(BOND)=919.355 E(ANGL)=414.997 | | E(DIHE)=2804.216 E(IMPR)=89.826 E(VDW )=1784.640 E(ELEC)=-27467.473 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=56.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20307.886 E(kin)=953.846 temperature=53.431 | | Etotal =-21261.733 grad(E)=11.812 E(BOND)=934.091 E(ANGL)=434.808 | | E(DIHE)=2803.969 E(IMPR)=101.580 E(VDW )=1743.616 E(ELEC)=-27343.897 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=55.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.086 E(kin)=35.135 temperature=1.968 | | Etotal =126.439 grad(E)=0.573 E(BOND)=20.793 E(ANGL)=23.725 | | E(DIHE)=3.324 E(IMPR)=6.614 E(VDW )=24.003 E(ELEC)=95.447 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=1.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 820073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20553.635 E(kin)=891.564 temperature=49.942 | | Etotal =-21445.199 grad(E)=10.999 E(BOND)=925.151 E(ANGL)=402.573 | | E(DIHE)=2808.650 E(IMPR)=87.973 E(VDW )=1856.222 E(ELEC)=-27587.822 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=53.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20522.786 E(kin)=899.747 temperature=50.401 | | Etotal =-21422.533 grad(E)=11.181 E(BOND)=918.033 E(ANGL)=405.966 | | E(DIHE)=2805.882 E(IMPR)=95.031 E(VDW )=1826.915 E(ELEC)=-27537.515 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=56.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.800 E(kin)=13.189 temperature=0.739 | | Etotal =22.140 grad(E)=0.263 E(BOND)=11.498 E(ANGL)=9.821 | | E(DIHE)=2.365 E(IMPR)=2.842 E(VDW )=22.849 E(ELEC)=35.887 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=1.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20415.336 E(kin)=926.797 temperature=51.916 | | Etotal =-21342.133 grad(E)=11.497 E(BOND)=926.062 E(ANGL)=420.387 | | E(DIHE)=2804.925 E(IMPR)=98.306 E(VDW )=1785.266 E(ELEC)=-27440.706 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=56.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.542 E(kin)=37.893 temperature=2.123 | | Etotal =121.254 grad(E)=0.546 E(BOND)=18.621 E(ANGL)=23.187 | | E(DIHE)=3.039 E(IMPR)=6.053 E(VDW )=47.789 E(ELEC)=120.710 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=1.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20532.050 E(kin)=892.977 temperature=50.021 | | Etotal =-21425.026 grad(E)=11.075 E(BOND)=919.134 E(ANGL)=414.542 | | E(DIHE)=2807.985 E(IMPR)=96.513 E(VDW )=1783.507 E(ELEC)=-27516.744 | | E(HARM)=0.000 E(CDIH)=10.103 E(NCS )=0.000 E(NOE )=59.934 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20548.698 E(kin)=889.936 temperature=49.851 | | Etotal =-21438.634 grad(E)=11.110 E(BOND)=916.012 E(ANGL)=408.177 | | E(DIHE)=2805.297 E(IMPR)=95.059 E(VDW )=1836.627 E(ELEC)=-27564.967 | | E(HARM)=0.000 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=57.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.060 E(kin)=10.203 temperature=0.572 | | Etotal =13.572 grad(E)=0.173 E(BOND)=10.963 E(ANGL)=6.834 | | E(DIHE)=2.384 E(IMPR)=2.920 E(VDW )=23.442 E(ELEC)=27.724 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=2.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20459.790 E(kin)=914.510 temperature=51.228 | | Etotal =-21374.300 grad(E)=11.368 E(BOND)=922.712 E(ANGL)=416.317 | | E(DIHE)=2805.049 E(IMPR)=97.223 E(VDW )=1802.386 E(ELEC)=-27482.126 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=56.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.306 E(kin)=35.971 temperature=2.015 | | Etotal =109.236 grad(E)=0.492 E(BOND)=17.137 E(ANGL)=20.177 | | E(DIHE)=2.843 E(IMPR)=5.441 E(VDW )=47.874 E(ELEC)=115.765 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=2.100 | | 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 820455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20497.790 E(kin)=878.830 temperature=49.229 | | Etotal =-21376.620 grad(E)=11.419 E(BOND)=941.134 E(ANGL)=429.357 | | E(DIHE)=2808.122 E(IMPR)=99.437 E(VDW )=1802.158 E(ELEC)=-27517.586 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=54.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20517.441 E(kin)=888.396 temperature=49.765 | | Etotal =-21405.837 grad(E)=11.199 E(BOND)=919.716 E(ANGL)=418.106 | | E(DIHE)=2807.705 E(IMPR)=97.142 E(VDW )=1790.102 E(ELEC)=-27504.932 | | E(HARM)=0.000 E(CDIH)=8.370 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.209 E(kin)=6.829 temperature=0.383 | | Etotal =11.714 grad(E)=0.081 E(BOND)=10.025 E(ANGL)=7.427 | | E(DIHE)=2.036 E(IMPR)=2.166 E(VDW )=4.657 E(ELEC)=9.433 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20474.203 E(kin)=907.981 temperature=50.862 | | Etotal =-21382.184 grad(E)=11.326 E(BOND)=921.963 E(ANGL)=416.764 | | E(DIHE)=2805.713 E(IMPR)=97.203 E(VDW )=1799.315 E(ELEC)=-27487.828 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=56.775 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.114 E(kin)=33.316 temperature=1.866 | | Etotal =95.761 grad(E)=0.434 E(BOND)=15.718 E(ANGL)=17.881 | | E(DIHE)=2.902 E(IMPR)=4.835 E(VDW )=41.865 E(ELEC)=100.851 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=2.328 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 SELRPN: 979 atoms have been selected out of 5989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 SELRPN: 5989 atoms have been selected out of 5989 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 SELRPN: 10 atoms have been selected out of 5989 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 SELRPN: 7 atoms have been selected out of 5989 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 SELRPN: 12 atoms have been selected out of 5989 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 SELRPN: 5 atoms have been selected out of 5989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 119 atoms have been selected out of 5989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 SELRPN: 124 atoms have been selected out of 5989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5989 atoms have been selected out of 5989 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00066 -0.01241 0.00512 ang. mom. [amu A/ps] : -28196.85584 -83242.28372 -62723.63430 kin. ener. [Kcal/mol] : 0.06464 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20934.326 E(kin)=442.295 temperature=24.776 | | Etotal =-21376.620 grad(E)=11.419 E(BOND)=941.134 E(ANGL)=429.357 | | E(DIHE)=2808.122 E(IMPR)=99.437 E(VDW )=1802.158 E(ELEC)=-27517.586 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=54.129 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21429.421 E(kin)=466.435 temperature=26.128 | | Etotal =-21895.856 grad(E)=7.840 E(BOND)=819.680 E(ANGL)=324.853 | | E(DIHE)=2800.826 E(IMPR)=73.564 E(VDW )=1798.764 E(ELEC)=-27779.215 | | E(HARM)=0.000 E(CDIH)=8.355 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21250.535 E(kin)=506.749 temperature=28.386 | | Etotal =-21757.285 grad(E)=8.605 E(BOND)=828.853 E(ANGL)=340.011 | | E(DIHE)=2804.353 E(IMPR)=80.087 E(VDW )=1773.656 E(ELEC)=-27647.433 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=55.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.656 E(kin)=35.066 temperature=1.964 | | Etotal =124.222 grad(E)=0.749 E(BOND)=20.332 E(ANGL)=22.090 | | E(DIHE)=1.998 E(IMPR)=3.938 E(VDW )=12.425 E(ELEC)=83.217 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21486.222 E(kin)=452.231 temperature=25.332 | | Etotal =-21938.453 grad(E)=7.495 E(BOND)=820.499 E(ANGL)=307.959 | | E(DIHE)=2799.763 E(IMPR)=70.528 E(VDW )=1891.680 E(ELEC)=-27889.474 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=54.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21462.663 E(kin)=452.801 temperature=25.364 | | Etotal =-21915.464 grad(E)=7.758 E(BOND)=808.491 E(ANGL)=309.908 | | E(DIHE)=2799.941 E(IMPR)=73.231 E(VDW )=1861.976 E(ELEC)=-27832.641 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=56.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.319 E(kin)=10.150 temperature=0.569 | | Etotal =16.166 grad(E)=0.283 E(BOND)=10.433 E(ANGL)=7.582 | | E(DIHE)=1.428 E(IMPR)=1.970 E(VDW )=30.829 E(ELEC)=39.784 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=1.731 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21356.599 E(kin)=479.775 temperature=26.875 | | Etotal =-21836.374 grad(E)=8.182 E(BOND)=818.672 E(ANGL)=324.960 | | E(DIHE)=2802.147 E(IMPR)=76.659 E(VDW )=1817.816 E(ELEC)=-27740.037 | | E(HARM)=0.000 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=55.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.168 E(kin)=37.336 temperature=2.091 | | Etotal =118.750 grad(E)=0.707 E(BOND)=19.099 E(ANGL)=22.344 | | E(DIHE)=2.807 E(IMPR)=4.631 E(VDW )=50.025 E(ELEC)=113.267 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=1.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21472.865 E(kin)=452.484 temperature=25.346 | | Etotal =-21925.349 grad(E)=7.574 E(BOND)=805.322 E(ANGL)=303.067 | | E(DIHE)=2802.275 E(IMPR)=70.331 E(VDW )=1910.633 E(ELEC)=-27879.479 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=55.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21484.713 E(kin)=444.747 temperature=24.913 | | Etotal =-21929.459 grad(E)=7.666 E(BOND)=806.626 E(ANGL)=309.835 | | E(DIHE)=2799.655 E(IMPR)=72.351 E(VDW )=1899.275 E(ELEC)=-27878.331 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=54.991 | | 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)=6.174 E(kin)=7.215 temperature=0.404 | | Etotal =10.103 grad(E)=0.175 E(BOND)=8.003 E(ANGL)=5.241 | | E(DIHE)=1.767 E(IMPR)=1.492 E(VDW )=8.896 E(ELEC)=9.050 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21399.304 E(kin)=468.099 temperature=26.221 | | Etotal =-21867.403 grad(E)=8.010 E(BOND)=814.657 E(ANGL)=319.918 | | E(DIHE)=2801.316 E(IMPR)=75.223 E(VDW )=1844.969 E(ELEC)=-27786.135 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=55.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.458 E(kin)=34.919 temperature=1.956 | | Etotal =106.586 grad(E)=0.634 E(BOND)=17.227 E(ANGL)=19.820 | | E(DIHE)=2.770 E(IMPR)=4.378 E(VDW )=56.296 E(ELEC)=113.271 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=2.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21438.503 E(kin)=431.991 temperature=24.199 | | Etotal =-21870.494 grad(E)=8.140 E(BOND)=822.681 E(ANGL)=326.546 | | E(DIHE)=2799.690 E(IMPR)=78.014 E(VDW )=1887.262 E(ELEC)=-27842.642 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=52.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21459.101 E(kin)=441.901 temperature=24.754 | | Etotal =-21901.002 grad(E)=7.782 E(BOND)=806.477 E(ANGL)=311.507 | | E(DIHE)=2799.890 E(IMPR)=74.435 E(VDW )=1891.281 E(ELEC)=-27845.138 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=53.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.614 E(kin)=4.892 temperature=0.274 | | Etotal =12.068 grad(E)=0.125 E(BOND)=8.074 E(ANGL)=5.347 | | E(DIHE)=1.198 E(IMPR)=2.590 E(VDW )=12.236 E(ELEC)=20.914 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=1.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21414.253 E(kin)=461.549 temperature=25.854 | | Etotal =-21875.802 grad(E)=7.953 E(BOND)=812.612 E(ANGL)=317.815 | | E(DIHE)=2800.960 E(IMPR)=75.026 E(VDW )=1856.547 E(ELEC)=-27800.886 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=55.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.920 E(kin)=32.391 temperature=1.814 | | Etotal =93.640 grad(E)=0.562 E(BOND)=15.856 E(ANGL)=17.750 | | E(DIHE)=2.549 E(IMPR)=4.021 E(VDW )=53.071 E(ELEC)=101.906 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=2.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 50.00604 -4.20109 6.07397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21870.494 grad(E)=8.140 E(BOND)=822.681 E(ANGL)=326.546 | | E(DIHE)=2799.690 E(IMPR)=78.014 E(VDW )=1887.262 E(ELEC)=-27842.642 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=52.337 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21878.515 grad(E)=7.904 E(BOND)=818.767 E(ANGL)=323.291 | | E(DIHE)=2799.648 E(IMPR)=77.343 E(VDW )=1887.123 E(ELEC)=-27842.611 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=52.336 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21940.031 grad(E)=5.931 E(BOND)=787.772 E(ANGL)=298.841 | | E(DIHE)=2799.304 E(IMPR)=72.738 E(VDW )=1885.954 E(ELEC)=-27842.328 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=52.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-22010.131 grad(E)=4.740 E(BOND)=742.116 E(ANGL)=276.369 | | E(DIHE)=2798.647 E(IMPR)=73.199 E(VDW )=1883.504 E(ELEC)=-27841.547 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=52.359 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-22023.829 grad(E)=7.991 E(BOND)=717.553 E(ANGL)=268.625 | | E(DIHE)=2798.526 E(IMPR)=94.278 E(VDW )=1880.770 E(ELEC)=-27840.968 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=52.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-22037.804 grad(E)=4.240 E(BOND)=724.826 E(ANGL)=270.976 | | E(DIHE)=2798.543 E(IMPR)=69.782 E(VDW )=1881.843 E(ELEC)=-27841.209 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=52.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-22069.979 grad(E)=2.442 E(BOND)=710.390 E(ANGL)=260.871 | | E(DIHE)=2798.773 E(IMPR)=64.220 E(VDW )=1879.840 E(ELEC)=-27841.397 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=52.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22078.280 grad(E)=2.755 E(BOND)=707.335 E(ANGL)=256.298 | | E(DIHE)=2799.058 E(IMPR)=64.845 E(VDW )=1878.368 E(ELEC)=-27841.563 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=52.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-22088.305 grad(E)=4.130 E(BOND)=703.044 E(ANGL)=250.681 | | E(DIHE)=2799.415 E(IMPR)=69.038 E(VDW )=1876.069 E(ELEC)=-27843.814 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=52.318 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-22090.372 grad(E)=2.809 E(BOND)=703.607 E(ANGL)=251.858 | | E(DIHE)=2799.273 E(IMPR)=64.058 E(VDW )=1876.714 E(ELEC)=-27843.154 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=52.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.587 grad(E)=2.151 E(BOND)=699.934 E(ANGL)=247.522 | | E(DIHE)=2799.369 E(IMPR)=62.218 E(VDW )=1874.534 E(ELEC)=-27846.382 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=52.148 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-22106.675 grad(E)=2.731 E(BOND)=699.781 E(ANGL)=246.672 | | E(DIHE)=2799.433 E(IMPR)=63.857 E(VDW )=1873.827 E(ELEC)=-27847.505 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=52.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22125.499 grad(E)=1.974 E(BOND)=698.540 E(ANGL)=241.735 | | E(DIHE)=2799.098 E(IMPR)=61.362 E(VDW )=1870.485 E(ELEC)=-27853.582 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=51.730 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22126.470 grad(E)=2.413 E(BOND)=699.451 E(ANGL)=241.107 | | E(DIHE)=2799.070 E(IMPR)=62.799 E(VDW )=1869.636 E(ELEC)=-27855.303 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=51.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22140.366 grad(E)=2.881 E(BOND)=700.346 E(ANGL)=237.928 | | E(DIHE)=2799.191 E(IMPR)=63.189 E(VDW )=1865.911 E(ELEC)=-27863.307 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=51.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-22140.507 grad(E)=2.610 E(BOND)=699.903 E(ANGL)=237.996 | | E(DIHE)=2799.172 E(IMPR)=62.396 E(VDW )=1866.219 E(ELEC)=-27862.581 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=51.370 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22155.589 grad(E)=2.500 E(BOND)=701.269 E(ANGL)=235.708 | | E(DIHE)=2799.820 E(IMPR)=60.605 E(VDW )=1862.674 E(ELEC)=-27872.010 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=51.186 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22155.673 grad(E)=2.692 E(BOND)=701.624 E(ANGL)=235.683 | | E(DIHE)=2799.882 E(IMPR)=61.129 E(VDW )=1862.421 E(ELEC)=-27872.762 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=51.174 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22172.405 grad(E)=2.619 E(BOND)=701.971 E(ANGL)=233.887 | | E(DIHE)=2799.527 E(IMPR)=61.412 E(VDW )=1859.094 E(ELEC)=-27884.591 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=51.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22172.586 grad(E)=2.904 E(BOND)=702.443 E(ANGL)=234.016 | | E(DIHE)=2799.498 E(IMPR)=62.326 E(VDW )=1858.773 E(ELEC)=-27885.949 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=51.024 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22181.034 grad(E)=3.813 E(BOND)=706.082 E(ANGL)=234.679 | | E(DIHE)=2798.889 E(IMPR)=66.722 E(VDW )=1855.980 E(ELEC)=-27899.556 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=50.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22183.858 grad(E)=2.352 E(BOND)=703.857 E(ANGL)=233.921 | | E(DIHE)=2799.064 E(IMPR)=61.373 E(VDW )=1856.765 E(ELEC)=-27895.030 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=50.934 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22194.774 grad(E)=1.424 E(BOND)=703.729 E(ANGL)=232.430 | | E(DIHE)=2798.892 E(IMPR)=59.413 E(VDW )=1855.418 E(ELEC)=-27900.634 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=50.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-22197.970 grad(E)=1.679 E(BOND)=706.294 E(ANGL)=232.350 | | E(DIHE)=2798.775 E(IMPR)=59.986 E(VDW )=1854.449 E(ELEC)=-27905.703 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=50.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-22204.815 grad(E)=2.082 E(BOND)=705.241 E(ANGL)=230.341 | | E(DIHE)=2798.553 E(IMPR)=60.538 E(VDW )=1853.449 E(ELEC)=-27909.105 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=51.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-22204.831 grad(E)=1.985 E(BOND)=705.211 E(ANGL)=230.387 | | E(DIHE)=2798.562 E(IMPR)=60.318 E(VDW )=1853.488 E(ELEC)=-27908.949 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=51.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22211.518 grad(E)=1.889 E(BOND)=703.951 E(ANGL)=229.523 | | E(DIHE)=2798.474 E(IMPR)=59.298 E(VDW )=1852.568 E(ELEC)=-27911.962 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=51.251 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22211.523 grad(E)=1.841 E(BOND)=703.949 E(ANGL)=229.523 | | E(DIHE)=2798.476 E(IMPR)=59.214 E(VDW )=1852.587 E(ELEC)=-27911.888 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=51.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22220.104 grad(E)=1.280 E(BOND)=701.828 E(ANGL)=229.223 | | E(DIHE)=2798.285 E(IMPR)=57.424 E(VDW )=1851.697 E(ELEC)=-27915.419 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=51.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-22222.822 grad(E)=1.782 E(BOND)=701.409 E(ANGL)=230.126 | | E(DIHE)=2798.143 E(IMPR)=58.071 E(VDW )=1851.076 E(ELEC)=-27918.801 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=51.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-22230.912 grad(E)=2.312 E(BOND)=700.599 E(ANGL)=230.353 | | E(DIHE)=2797.432 E(IMPR)=59.982 E(VDW )=1850.704 E(ELEC)=-27927.131 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=51.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-22231.387 grad(E)=1.840 E(BOND)=700.170 E(ANGL)=229.961 | | E(DIHE)=2797.552 E(IMPR)=58.637 E(VDW )=1850.705 E(ELEC)=-27925.546 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=51.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22231.047 grad(E)=3.641 E(BOND)=701.002 E(ANGL)=230.066 | | E(DIHE)=2796.976 E(IMPR)=64.602 E(VDW )=1851.314 E(ELEC)=-27932.199 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=51.959 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-22235.585 grad(E)=1.520 E(BOND)=699.811 E(ANGL)=229.620 | | E(DIHE)=2797.260 E(IMPR)=58.471 E(VDW )=1850.928 E(ELEC)=-27928.812 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=51.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-22239.910 grad(E)=1.044 E(BOND)=698.907 E(ANGL)=228.905 | | E(DIHE)=2797.068 E(IMPR)=57.724 E(VDW )=1851.239 E(ELEC)=-27930.975 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=51.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22241.428 grad(E)=1.429 E(BOND)=698.824 E(ANGL)=228.701 | | E(DIHE)=2796.892 E(IMPR)=58.390 E(VDW )=1851.639 E(ELEC)=-27933.216 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=51.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-22247.873 grad(E)=1.457 E(BOND)=697.939 E(ANGL)=228.110 | | E(DIHE)=2796.552 E(IMPR)=58.126 E(VDW )=1852.673 E(ELEC)=-27938.817 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=52.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22248.294 grad(E)=1.879 E(BOND)=698.093 E(ANGL)=228.220 | | E(DIHE)=2796.458 E(IMPR)=58.886 E(VDW )=1853.070 E(ELEC)=-27940.652 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=52.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-22253.417 grad(E)=1.959 E(BOND)=699.564 E(ANGL)=229.219 | | E(DIHE)=2796.129 E(IMPR)=58.514 E(VDW )=1855.038 E(ELEC)=-27949.768 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=52.222 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22253.770 grad(E)=1.516 E(BOND)=699.032 E(ANGL)=228.814 | | E(DIHE)=2796.188 E(IMPR)=57.698 E(VDW )=1854.601 E(ELEC)=-27947.929 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=52.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22258.788 grad(E)=1.137 E(BOND)=699.612 E(ANGL)=228.919 | | E(DIHE)=2796.111 E(IMPR)=56.615 E(VDW )=1855.696 E(ELEC)=-27953.615 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=52.216 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22259.782 grad(E)=1.612 E(BOND)=700.706 E(ANGL)=229.399 | | E(DIHE)=2796.090 E(IMPR)=57.060 E(VDW )=1856.528 E(ELEC)=-27957.498 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=52.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-22263.750 grad(E)=2.143 E(BOND)=703.083 E(ANGL)=229.436 | | E(DIHE)=2796.018 E(IMPR)=57.753 E(VDW )=1858.813 E(ELEC)=-27966.841 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=52.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-22264.268 grad(E)=1.546 E(BOND)=702.209 E(ANGL)=229.249 | | E(DIHE)=2796.030 E(IMPR)=56.562 E(VDW )=1858.194 E(ELEC)=-27964.478 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=52.259 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22269.040 grad(E)=1.257 E(BOND)=702.860 E(ANGL)=228.134 | | E(DIHE)=2795.796 E(IMPR)=56.381 E(VDW )=1860.002 E(ELEC)=-27970.160 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=52.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22269.158 grad(E)=1.461 E(BOND)=703.165 E(ANGL)=228.042 | | E(DIHE)=2795.761 E(IMPR)=56.769 E(VDW )=1860.357 E(ELEC)=-27971.202 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=52.314 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22272.984 grad(E)=1.580 E(BOND)=704.082 E(ANGL)=226.873 | | E(DIHE)=2795.630 E(IMPR)=56.870 E(VDW )=1862.536 E(ELEC)=-27976.966 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=52.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22273.044 grad(E)=1.396 E(BOND)=703.878 E(ANGL)=226.943 | | E(DIHE)=2795.642 E(IMPR)=56.557 E(VDW )=1862.283 E(ELEC)=-27976.330 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=52.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22276.606 grad(E)=1.176 E(BOND)=704.579 E(ANGL)=226.241 | | E(DIHE)=2795.826 E(IMPR)=56.086 E(VDW )=1863.963 E(ELEC)=-27981.337 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=52.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22276.606 grad(E)=1.181 E(BOND)=704.587 E(ANGL)=226.240 | | E(DIHE)=2795.827 E(IMPR)=56.094 E(VDW )=1863.972 E(ELEC)=-27981.362 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=52.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22280.219 grad(E)=0.863 E(BOND)=704.414 E(ANGL)=226.044 | | E(DIHE)=2795.789 E(IMPR)=55.393 E(VDW )=1865.052 E(ELEC)=-27985.007 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=52.528 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22280.975 grad(E)=1.213 E(BOND)=704.843 E(ANGL)=226.293 | | E(DIHE)=2795.784 E(IMPR)=55.660 E(VDW )=1865.877 E(ELEC)=-27987.594 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=52.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-22284.138 grad(E)=1.921 E(BOND)=703.379 E(ANGL)=226.553 | | E(DIHE)=2795.503 E(IMPR)=56.751 E(VDW )=1867.834 E(ELEC)=-27992.297 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=52.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-22284.399 grad(E)=1.482 E(BOND)=703.510 E(ANGL)=226.360 | | E(DIHE)=2795.558 E(IMPR)=55.931 E(VDW )=1867.386 E(ELEC)=-27991.282 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=52.477 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22288.160 grad(E)=0.952 E(BOND)=702.280 E(ANGL)=226.327 | | E(DIHE)=2795.488 E(IMPR)=55.085 E(VDW )=1868.990 E(ELEC)=-27994.337 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=52.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22288.197 grad(E)=1.043 E(BOND)=702.247 E(ANGL)=226.388 | | E(DIHE)=2795.484 E(IMPR)=55.182 E(VDW )=1869.177 E(ELEC)=-27994.670 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=52.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22290.915 grad(E)=0.752 E(BOND)=701.283 E(ANGL)=225.721 | | E(DIHE)=2795.546 E(IMPR)=54.920 E(VDW )=1870.095 E(ELEC)=-27996.331 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=52.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-22291.572 grad(E)=1.064 E(BOND)=701.055 E(ANGL)=225.489 | | E(DIHE)=2795.608 E(IMPR)=55.297 E(VDW )=1870.861 E(ELEC)=-27997.640 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=52.067 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22291.763 grad(E)=2.371 E(BOND)=701.439 E(ANGL)=225.589 | | E(DIHE)=2795.501 E(IMPR)=57.706 E(VDW )=1872.730 E(ELEC)=-28002.359 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=51.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0002 ----------------------- | Etotal =-22293.309 grad(E)=1.106 E(BOND)=701.007 E(ANGL)=225.390 | | E(DIHE)=2795.548 E(IMPR)=55.332 E(VDW )=1871.798 E(ELEC)=-28000.069 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=51.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22295.567 grad(E)=0.759 E(BOND)=701.196 E(ANGL)=225.559 | | E(DIHE)=2795.401 E(IMPR)=55.106 E(VDW )=1872.767 E(ELEC)=-28003.263 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=51.941 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-22295.792 grad(E)=0.975 E(BOND)=701.460 E(ANGL)=225.752 | | E(DIHE)=2795.345 E(IMPR)=55.420 E(VDW )=1873.201 E(ELEC)=-28004.634 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=51.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22298.514 grad(E)=0.723 E(BOND)=701.829 E(ANGL)=225.745 | | E(DIHE)=2795.197 E(IMPR)=54.869 E(VDW )=1874.394 E(ELEC)=-28008.275 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=51.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-22299.070 grad(E)=1.023 E(BOND)=702.489 E(ANGL)=226.008 | | E(DIHE)=2795.109 E(IMPR)=55.085 E(VDW )=1875.276 E(ELEC)=-28010.822 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=52.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-22301.133 grad(E)=1.654 E(BOND)=703.337 E(ANGL)=224.340 | | E(DIHE)=2795.145 E(IMPR)=56.287 E(VDW )=1877.630 E(ELEC)=-28015.863 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=52.177 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-22301.462 grad(E)=1.174 E(BOND)=702.913 E(ANGL)=224.664 | | E(DIHE)=2795.130 E(IMPR)=55.436 E(VDW )=1876.970 E(ELEC)=-28014.501 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=52.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22303.646 grad(E)=0.984 E(BOND)=703.551 E(ANGL)=223.472 | | E(DIHE)=2795.353 E(IMPR)=55.141 E(VDW )=1878.799 E(ELEC)=-28018.097 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=52.294 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22303.662 grad(E)=0.901 E(BOND)=703.456 E(ANGL)=223.537 | | E(DIHE)=2795.334 E(IMPR)=55.056 E(VDW )=1878.648 E(ELEC)=-28017.810 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=52.280 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.456 grad(E)=0.738 E(BOND)=703.479 E(ANGL)=223.340 | | E(DIHE)=2795.253 E(IMPR)=54.791 E(VDW )=1879.738 E(ELEC)=-28020.262 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=52.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22305.778 grad(E)=1.062 E(BOND)=703.698 E(ANGL)=223.346 | | E(DIHE)=2795.206 E(IMPR)=55.075 E(VDW )=1880.457 E(ELEC)=-28021.828 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=52.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22307.683 grad(E)=1.035 E(BOND)=704.342 E(ANGL)=223.835 | | E(DIHE)=2794.819 E(IMPR)=54.794 E(VDW )=1882.412 E(ELEC)=-28026.314 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=52.657 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22307.702 grad(E)=0.937 E(BOND)=704.244 E(ANGL)=223.765 | | E(DIHE)=2794.853 E(IMPR)=54.702 E(VDW )=1882.231 E(ELEC)=-28025.911 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=52.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22309.632 grad(E)=0.767 E(BOND)=704.347 E(ANGL)=223.841 | | E(DIHE)=2794.704 E(IMPR)=54.537 E(VDW )=1883.617 E(ELEC)=-28029.164 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=52.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-22309.810 grad(E)=1.010 E(BOND)=704.532 E(ANGL)=223.969 | | E(DIHE)=2794.646 E(IMPR)=54.813 E(VDW )=1884.203 E(ELEC)=-28030.496 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=52.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.472 grad(E)=1.140 E(BOND)=704.429 E(ANGL)=223.857 | | E(DIHE)=2794.730 E(IMPR)=55.143 E(VDW )=1886.108 E(ELEC)=-28034.333 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=52.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22311.550 grad(E)=0.924 E(BOND)=704.378 E(ANGL)=223.827 | | E(DIHE)=2794.714 E(IMPR)=54.850 E(VDW )=1885.767 E(ELEC)=-28033.664 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=52.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22313.435 grad(E)=0.652 E(BOND)=703.654 E(ANGL)=223.431 | | E(DIHE)=2794.820 E(IMPR)=54.647 E(VDW )=1887.092 E(ELEC)=-28035.615 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=52.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-22313.619 grad(E)=0.841 E(BOND)=703.499 E(ANGL)=223.363 | | E(DIHE)=2794.870 E(IMPR)=54.892 E(VDW )=1887.674 E(ELEC)=-28036.441 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=52.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22315.705 grad(E)=0.658 E(BOND)=702.834 E(ANGL)=223.283 | | E(DIHE)=2794.608 E(IMPR)=54.901 E(VDW )=1889.259 E(ELEC)=-28039.018 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=52.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-22315.806 grad(E)=0.806 E(BOND)=702.803 E(ANGL)=223.352 | | E(DIHE)=2794.542 E(IMPR)=55.103 E(VDW )=1889.710 E(ELEC)=-28039.722 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=52.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-22317.004 grad(E)=1.394 E(BOND)=702.992 E(ANGL)=223.951 | | E(DIHE)=2794.264 E(IMPR)=55.915 E(VDW )=1891.656 E(ELEC)=-28044.175 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=52.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-22317.235 grad(E)=0.967 E(BOND)=702.821 E(ANGL)=223.699 | | E(DIHE)=2794.341 E(IMPR)=55.328 E(VDW )=1891.084 E(ELEC)=-28042.899 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=52.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22318.668 grad(E)=0.734 E(BOND)=703.153 E(ANGL)=224.224 | | E(DIHE)=2794.229 E(IMPR)=55.017 E(VDW )=1892.551 E(ELEC)=-28046.295 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=52.859 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22318.668 grad(E)=0.736 E(BOND)=703.154 E(ANGL)=224.226 | | E(DIHE)=2794.229 E(IMPR)=55.018 E(VDW )=1892.554 E(ELEC)=-28046.303 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=52.859 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22319.907 grad(E)=0.583 E(BOND)=702.980 E(ANGL)=224.096 | | E(DIHE)=2794.279 E(IMPR)=54.758 E(VDW )=1893.497 E(ELEC)=-28047.993 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=52.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-22320.314 grad(E)=0.902 E(BOND)=703.051 E(ANGL)=224.115 | | E(DIHE)=2794.337 E(IMPR)=54.887 E(VDW )=1894.451 E(ELEC)=-28049.661 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=52.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22321.356 grad(E)=1.159 E(BOND)=703.490 E(ANGL)=224.040 | | E(DIHE)=2794.486 E(IMPR)=54.931 E(VDW )=1896.414 E(ELEC)=-28053.152 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=52.806 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-22321.518 grad(E)=0.812 E(BOND)=703.299 E(ANGL)=224.011 | | E(DIHE)=2794.444 E(IMPR)=54.614 E(VDW )=1895.878 E(ELEC)=-28052.216 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=52.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22322.971 grad(E)=0.543 E(BOND)=703.633 E(ANGL)=224.035 | | E(DIHE)=2794.391 E(IMPR)=54.288 E(VDW )=1897.041 E(ELEC)=-28054.683 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=52.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-22323.414 grad(E)=0.728 E(BOND)=704.237 E(ANGL)=224.251 | | E(DIHE)=2794.356 E(IMPR)=54.352 E(VDW )=1898.161 E(ELEC)=-28056.988 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=52.650 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-22324.832 grad(E)=0.860 E(BOND)=705.339 E(ANGL)=224.510 | | E(DIHE)=2794.144 E(IMPR)=54.625 E(VDW )=1900.144 E(ELEC)=-28061.700 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=52.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22324.838 grad(E)=0.805 E(BOND)=705.248 E(ANGL)=224.479 | | E(DIHE)=2794.156 E(IMPR)=54.556 E(VDW )=1900.019 E(ELEC)=-28061.408 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=52.573 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22325.940 grad(E)=0.938 E(BOND)=705.931 E(ANGL)=224.791 | | E(DIHE)=2794.253 E(IMPR)=54.757 E(VDW )=1901.874 E(ELEC)=-28065.616 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=52.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22326.000 grad(E)=0.751 E(BOND)=705.751 E(ANGL)=224.701 | | E(DIHE)=2794.234 E(IMPR)=54.555 E(VDW )=1901.527 E(ELEC)=-28064.842 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=52.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22327.259 grad(E)=0.599 E(BOND)=705.551 E(ANGL)=224.707 | | E(DIHE)=2794.332 E(IMPR)=54.417 E(VDW )=1902.817 E(ELEC)=-28067.112 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=52.517 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22327.339 grad(E)=0.755 E(BOND)=705.570 E(ANGL)=224.762 | | E(DIHE)=2794.369 E(IMPR)=54.546 E(VDW )=1903.245 E(ELEC)=-28067.848 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=52.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-22328.494 grad(E)=0.967 E(BOND)=705.235 E(ANGL)=224.609 | | E(DIHE)=2794.323 E(IMPR)=54.781 E(VDW )=1904.963 E(ELEC)=-28070.288 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=52.401 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22328.517 grad(E)=0.845 E(BOND)=705.245 E(ANGL)=224.606 | | E(DIHE)=2794.328 E(IMPR)=54.648 E(VDW )=1904.752 E(ELEC)=-28069.994 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=52.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22329.886 grad(E)=0.628 E(BOND)=705.224 E(ANGL)=224.434 | | E(DIHE)=2794.193 E(IMPR)=54.573 E(VDW )=1906.289 E(ELEC)=-28072.372 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=52.292 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22329.923 grad(E)=0.732 E(BOND)=705.275 E(ANGL)=224.437 | | E(DIHE)=2794.169 E(IMPR)=54.683 E(VDW )=1906.593 E(ELEC)=-28072.832 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=52.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22331.116 grad(E)=0.745 E(BOND)=705.465 E(ANGL)=224.380 | | E(DIHE)=2794.081 E(IMPR)=54.767 E(VDW )=1908.052 E(ELEC)=-28075.573 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=52.189 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22331.136 grad(E)=0.848 E(BOND)=705.530 E(ANGL)=224.396 | | E(DIHE)=2794.068 E(IMPR)=54.869 E(VDW )=1908.271 E(ELEC)=-28075.978 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=52.177 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22332.286 grad(E)=0.678 E(BOND)=705.929 E(ANGL)=224.616 | | E(DIHE)=2794.104 E(IMPR)=54.563 E(VDW )=1910.060 E(ELEC)=-28079.239 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=52.121 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22332.289 grad(E)=0.643 E(BOND)=705.896 E(ANGL)=224.596 | | E(DIHE)=2794.102 E(IMPR)=54.543 E(VDW )=1909.971 E(ELEC)=-28079.080 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=52.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22333.307 grad(E)=0.453 E(BOND)=705.661 E(ANGL)=224.548 | | E(DIHE)=2794.156 E(IMPR)=54.269 E(VDW )=1910.944 E(ELEC)=-28080.545 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=52.125 | | 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= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-22333.708 grad(E)=0.635 E(BOND)=705.682 E(ANGL)=224.660 | | E(DIHE)=2794.227 E(IMPR)=54.211 E(VDW )=1912.068 E(ELEC)=-28082.202 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=52.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0004 ----------------------- | Etotal =-22334.201 grad(E)=1.364 E(BOND)=705.712 E(ANGL)=224.356 | | E(DIHE)=2794.042 E(IMPR)=54.757 E(VDW )=1914.020 E(ELEC)=-28084.790 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=52.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-22334.548 grad(E)=0.793 E(BOND)=705.610 E(ANGL)=224.412 | | E(DIHE)=2794.110 E(IMPR)=54.175 E(VDW )=1913.248 E(ELEC)=-28083.781 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=52.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-22335.575 grad(E)=0.539 E(BOND)=705.770 E(ANGL)=224.139 | | E(DIHE)=2793.969 E(IMPR)=53.904 E(VDW )=1914.413 E(ELEC)=-28085.487 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=52.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22335.629 grad(E)=0.655 E(BOND)=705.876 E(ANGL)=224.101 | | E(DIHE)=2793.931 E(IMPR)=53.956 E(VDW )=1914.753 E(ELEC)=-28085.975 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=52.187 | | 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 =-22336.650 grad(E)=0.475 E(BOND)=706.183 E(ANGL)=224.053 | | E(DIHE)=2793.960 E(IMPR)=53.668 E(VDW )=1915.753 E(ELEC)=-28088.012 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=52.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22336.824 grad(E)=0.654 E(BOND)=706.496 E(ANGL)=224.099 | | E(DIHE)=2793.985 E(IMPR)=53.720 E(VDW )=1916.381 E(ELEC)=-28089.265 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=52.238 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-22337.737 grad(E)=0.946 E(BOND)=707.146 E(ANGL)=224.167 | | E(DIHE)=2794.162 E(IMPR)=53.933 E(VDW )=1918.001 E(ELEC)=-28092.941 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=52.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-22337.789 grad(E)=0.757 E(BOND)=706.973 E(ANGL)=224.123 | | E(DIHE)=2794.127 E(IMPR)=53.758 E(VDW )=1917.690 E(ELEC)=-28092.247 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=52.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22338.760 grad(E)=0.606 E(BOND)=707.368 E(ANGL)=224.058 | | E(DIHE)=2794.132 E(IMPR)=53.850 E(VDW )=1918.943 E(ELEC)=-28094.967 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=52.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22338.760 grad(E)=0.609 E(BOND)=707.372 E(ANGL)=224.059 | | E(DIHE)=2794.132 E(IMPR)=53.854 E(VDW )=1918.951 E(ELEC)=-28094.983 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=52.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22339.698 grad(E)=0.429 E(BOND)=707.191 E(ANGL)=223.871 | | E(DIHE)=2794.055 E(IMPR)=53.802 E(VDW )=1919.695 E(ELEC)=-28096.241 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=52.431 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-22339.996 grad(E)=0.604 E(BOND)=707.232 E(ANGL)=223.827 | | E(DIHE)=2793.987 E(IMPR)=53.966 E(VDW )=1920.428 E(ELEC)=-28097.449 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=52.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-22340.749 grad(E)=1.012 E(BOND)=706.822 E(ANGL)=223.715 | | E(DIHE)=2793.968 E(IMPR)=54.485 E(VDW )=1921.839 E(ELEC)=-28099.651 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=52.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-22340.877 grad(E)=0.714 E(BOND)=706.868 E(ANGL)=223.708 | | E(DIHE)=2793.972 E(IMPR)=54.126 E(VDW )=1921.444 E(ELEC)=-28099.047 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=52.580 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22341.951 grad(E)=0.507 E(BOND)=706.657 E(ANGL)=223.621 | | E(DIHE)=2793.917 E(IMPR)=53.968 E(VDW )=1922.527 E(ELEC)=-28100.711 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=52.655 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22342.006 grad(E)=0.618 E(BOND)=706.668 E(ANGL)=223.643 | | E(DIHE)=2793.903 E(IMPR)=54.042 E(VDW )=1922.840 E(ELEC)=-28101.179 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=52.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22342.953 grad(E)=0.685 E(BOND)=706.642 E(ANGL)=223.491 | | E(DIHE)=2793.869 E(IMPR)=54.017 E(VDW )=1923.860 E(ELEC)=-28103.004 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=52.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22342.966 grad(E)=0.773 E(BOND)=706.664 E(ANGL)=223.487 | | E(DIHE)=2793.865 E(IMPR)=54.081 E(VDW )=1924.000 E(ELEC)=-28103.250 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=52.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22343.837 grad(E)=0.666 E(BOND)=706.734 E(ANGL)=223.392 | | E(DIHE)=2793.823 E(IMPR)=53.891 E(VDW )=1925.196 E(ELEC)=-28105.215 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=52.874 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22343.845 grad(E)=0.606 E(BOND)=706.710 E(ANGL)=223.389 | | E(DIHE)=2793.826 E(IMPR)=53.857 E(VDW )=1925.093 E(ELEC)=-28105.049 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=52.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22344.636 grad(E)=0.417 E(BOND)=706.322 E(ANGL)=223.294 | | E(DIHE)=2793.748 E(IMPR)=53.668 E(VDW )=1925.792 E(ELEC)=-28105.869 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=52.938 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-22344.860 grad(E)=0.575 E(BOND)=706.114 E(ANGL)=223.296 | | E(DIHE)=2793.682 E(IMPR)=53.728 E(VDW )=1926.420 E(ELEC)=-28106.589 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=53.004 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-22345.511 grad(E)=0.850 E(BOND)=705.827 E(ANGL)=223.309 | | E(DIHE)=2793.596 E(IMPR)=53.858 E(VDW )=1927.676 E(ELEC)=-28108.294 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=53.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-22345.570 grad(E)=0.647 E(BOND)=705.847 E(ANGL)=223.280 | | E(DIHE)=2793.614 E(IMPR)=53.702 E(VDW )=1927.392 E(ELEC)=-28107.915 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=53.065 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22346.308 grad(E)=0.554 E(BOND)=706.061 E(ANGL)=223.250 | | E(DIHE)=2793.615 E(IMPR)=53.715 E(VDW )=1928.334 E(ELEC)=-28109.753 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=53.078 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22346.309 grad(E)=0.575 E(BOND)=706.075 E(ANGL)=223.253 | | E(DIHE)=2793.615 E(IMPR)=53.733 E(VDW )=1928.371 E(ELEC)=-28109.824 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=53.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22347.157 grad(E)=0.403 E(BOND)=706.577 E(ANGL)=223.255 | | E(DIHE)=2793.686 E(IMPR)=53.577 E(VDW )=1929.104 E(ELEC)=-28111.762 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=53.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-22347.382 grad(E)=0.562 E(BOND)=707.164 E(ANGL)=223.360 | | E(DIHE)=2793.753 E(IMPR)=53.637 E(VDW )=1929.734 E(ELEC)=-28113.389 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=52.999 | | 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= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-22347.905 grad(E)=1.083 E(BOND)=707.574 E(ANGL)=223.452 | | E(DIHE)=2793.747 E(IMPR)=53.928 E(VDW )=1931.281 E(ELEC)=-28116.122 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=52.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22348.071 grad(E)=0.703 E(BOND)=707.370 E(ANGL)=223.382 | | E(DIHE)=2793.747 E(IMPR)=53.616 E(VDW )=1930.767 E(ELEC)=-28115.226 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=52.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22348.829 grad(E)=0.490 E(BOND)=707.447 E(ANGL)=223.389 | | E(DIHE)=2793.722 E(IMPR)=53.382 E(VDW )=1931.876 E(ELEC)=-28116.847 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=52.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22348.836 grad(E)=0.538 E(BOND)=707.475 E(ANGL)=223.402 | | E(DIHE)=2793.720 E(IMPR)=53.398 E(VDW )=1932.000 E(ELEC)=-28117.025 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=52.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22349.512 grad(E)=0.393 E(BOND)=707.482 E(ANGL)=223.206 | | E(DIHE)=2793.734 E(IMPR)=53.399 E(VDW )=1932.733 E(ELEC)=-28118.222 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=52.761 | | 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= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-22349.741 grad(E)=0.572 E(BOND)=707.622 E(ANGL)=223.094 | | E(DIHE)=2793.758 E(IMPR)=53.607 E(VDW )=1933.483 E(ELEC)=-28119.427 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=52.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22350.413 grad(E)=0.736 E(BOND)=708.249 E(ANGL)=222.984 | | E(DIHE)=2793.795 E(IMPR)=53.993 E(VDW )=1935.013 E(ELEC)=-28122.514 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=52.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-22350.460 grad(E)=0.573 E(BOND)=708.080 E(ANGL)=222.980 | | E(DIHE)=2793.786 E(IMPR)=53.804 E(VDW )=1934.696 E(ELEC)=-28121.884 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=52.629 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22351.156 grad(E)=0.554 E(BOND)=708.498 E(ANGL)=223.105 | | E(DIHE)=2793.901 E(IMPR)=53.904 E(VDW )=1935.941 E(ELEC)=-28124.545 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=52.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22351.157 grad(E)=0.536 E(BOND)=708.479 E(ANGL)=223.098 | | E(DIHE)=2793.897 E(IMPR)=53.888 E(VDW )=1935.901 E(ELEC)=-28124.460 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=52.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22351.871 grad(E)=0.465 E(BOND)=708.425 E(ANGL)=223.156 | | E(DIHE)=2793.872 E(IMPR)=53.807 E(VDW )=1937.003 E(ELEC)=-28126.156 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=52.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22351.893 grad(E)=0.551 E(BOND)=708.450 E(ANGL)=223.189 | | E(DIHE)=2793.868 E(IMPR)=53.852 E(VDW )=1937.234 E(ELEC)=-28126.507 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=52.591 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22352.339 grad(E)=0.797 E(BOND)=708.132 E(ANGL)=223.098 | | E(DIHE)=2793.793 E(IMPR)=53.842 E(VDW )=1938.581 E(ELEC)=-28127.853 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=52.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-22352.421 grad(E)=0.550 E(BOND)=708.187 E(ANGL)=223.101 | | E(DIHE)=2793.813 E(IMPR)=53.702 E(VDW )=1938.197 E(ELEC)=-28127.474 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=52.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22353.129 grad(E)=0.364 E(BOND)=707.853 E(ANGL)=222.884 | | E(DIHE)=2793.776 E(IMPR)=53.491 E(VDW )=1939.074 E(ELEC)=-28128.355 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=52.685 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-22353.226 grad(E)=0.475 E(BOND)=707.768 E(ANGL)=222.826 | | E(DIHE)=2793.760 E(IMPR)=53.492 E(VDW )=1939.545 E(ELEC)=-28128.818 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=52.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-22353.898 grad(E)=0.539 E(BOND)=707.695 E(ANGL)=222.800 | | E(DIHE)=2793.805 E(IMPR)=53.628 E(VDW )=1940.478 E(ELEC)=-28130.588 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=52.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22353.908 grad(E)=0.609 E(BOND)=707.709 E(ANGL)=222.813 | | E(DIHE)=2793.811 E(IMPR)=53.684 E(VDW )=1940.606 E(ELEC)=-28130.827 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=52.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22354.292 grad(E)=0.741 E(BOND)=707.823 E(ANGL)=222.983 | | E(DIHE)=2793.815 E(IMPR)=53.973 E(VDW )=1941.669 E(ELEC)=-28132.914 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=52.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-22354.382 grad(E)=0.482 E(BOND)=707.752 E(ANGL)=222.907 | | E(DIHE)=2793.813 E(IMPR)=53.746 E(VDW )=1941.343 E(ELEC)=-28132.281 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=52.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-22354.859 grad(E)=0.345 E(BOND)=707.625 E(ANGL)=222.827 | | E(DIHE)=2793.758 E(IMPR)=53.822 E(VDW )=1941.811 E(ELEC)=-28133.029 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=52.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-22355.136 grad(E)=0.465 E(BOND)=707.595 E(ANGL)=222.803 | | E(DIHE)=2793.676 E(IMPR)=54.103 E(VDW )=1942.539 E(ELEC)=-28134.172 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=52.908 | | 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= 157 ------ stepsize= 0.0004 ----------------------- | Etotal =-22355.641 grad(E)=0.705 E(BOND)=707.411 E(ANGL)=222.569 | | E(DIHE)=2793.625 E(IMPR)=54.211 E(VDW )=1943.441 E(ELEC)=-28135.355 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=53.007 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-22355.684 grad(E)=0.541 E(BOND)=707.418 E(ANGL)=222.599 | | E(DIHE)=2793.635 E(IMPR)=54.094 E(VDW )=1943.241 E(ELEC)=-28135.097 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=52.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22356.183 grad(E)=0.533 E(BOND)=707.430 E(ANGL)=222.505 | | E(DIHE)=2793.578 E(IMPR)=53.934 E(VDW )=1943.828 E(ELEC)=-28136.056 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=53.080 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22356.187 grad(E)=0.488 E(BOND)=707.419 E(ANGL)=222.507 | | E(DIHE)=2793.582 E(IMPR)=53.920 E(VDW )=1943.780 E(ELEC)=-28135.978 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=53.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22356.725 grad(E)=0.350 E(BOND)=707.642 E(ANGL)=222.537 | | E(DIHE)=2793.568 E(IMPR)=53.698 E(VDW )=1944.177 E(ELEC)=-28137.022 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=53.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22356.784 grad(E)=0.459 E(BOND)=707.793 E(ANGL)=222.581 | | E(DIHE)=2793.563 E(IMPR)=53.695 E(VDW )=1944.362 E(ELEC)=-28137.499 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=53.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22357.290 grad(E)=0.577 E(BOND)=708.208 E(ANGL)=222.732 | | E(DIHE)=2793.571 E(IMPR)=53.694 E(VDW )=1944.845 E(ELEC)=-28139.066 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=53.222 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22357.291 grad(E)=0.553 E(BOND)=708.186 E(ANGL)=222.723 | | E(DIHE)=2793.570 E(IMPR)=53.682 E(VDW )=1944.825 E(ELEC)=-28139.001 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=53.219 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22357.751 grad(E)=0.511 E(BOND)=708.493 E(ANGL)=222.760 | | E(DIHE)=2793.524 E(IMPR)=53.697 E(VDW )=1945.270 E(ELEC)=-28140.209 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=53.265 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22357.755 grad(E)=0.465 E(BOND)=708.459 E(ANGL)=222.752 | | E(DIHE)=2793.528 E(IMPR)=53.668 E(VDW )=1945.231 E(ELEC)=-28140.107 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=53.261 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22358.224 grad(E)=0.356 E(BOND)=708.344 E(ANGL)=222.501 | | E(DIHE)=2793.489 E(IMPR)=53.711 E(VDW )=1945.463 E(ELEC)=-28140.464 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=53.289 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-22358.331 grad(E)=0.517 E(BOND)=708.325 E(ANGL)=222.356 | | E(DIHE)=2793.462 E(IMPR)=53.865 E(VDW )=1945.642 E(ELEC)=-28140.730 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=53.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22358.769 grad(E)=0.580 E(BOND)=708.102 E(ANGL)=222.050 | | E(DIHE)=2793.523 E(IMPR)=53.938 E(VDW )=1946.011 E(ELEC)=-28141.213 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=53.351 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22358.796 grad(E)=0.457 E(BOND)=708.124 E(ANGL)=222.096 | | E(DIHE)=2793.511 E(IMPR)=53.852 E(VDW )=1945.938 E(ELEC)=-28141.121 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=53.343 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22359.284 grad(E)=0.329 E(BOND)=707.952 E(ANGL)=222.079 | | E(DIHE)=2793.547 E(IMPR)=53.689 E(VDW )=1946.186 E(ELEC)=-28141.576 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=53.343 | | 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= 0.0001 ----------------------- | Etotal =-22359.351 grad(E)=0.441 E(BOND)=707.918 E(ANGL)=222.107 | | E(DIHE)=2793.567 E(IMPR)=53.689 E(VDW )=1946.321 E(ELEC)=-28141.815 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=53.343 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-22359.733 grad(E)=0.621 E(BOND)=707.936 E(ANGL)=222.364 | | E(DIHE)=2793.584 E(IMPR)=53.632 E(VDW )=1946.628 E(ELEC)=-28142.735 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=53.282 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-22359.761 grad(E)=0.484 E(BOND)=707.911 E(ANGL)=222.297 | | E(DIHE)=2793.580 E(IMPR)=53.575 E(VDW )=1946.563 E(ELEC)=-28142.546 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=53.295 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22360.227 grad(E)=0.378 E(BOND)=707.876 E(ANGL)=222.444 | | E(DIHE)=2793.534 E(IMPR)=53.538 E(VDW )=1946.749 E(ELEC)=-28143.194 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=53.221 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22360.236 grad(E)=0.431 E(BOND)=707.886 E(ANGL)=222.477 | | E(DIHE)=2793.527 E(IMPR)=53.567 E(VDW )=1946.780 E(ELEC)=-28143.295 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=53.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22360.719 grad(E)=0.312 E(BOND)=707.701 E(ANGL)=222.342 | | E(DIHE)=2793.500 E(IMPR)=53.579 E(VDW )=1946.886 E(ELEC)=-28143.472 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=53.130 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22360.760 grad(E)=0.400 E(BOND)=707.671 E(ANGL)=222.317 | | E(DIHE)=2793.491 E(IMPR)=53.652 E(VDW )=1946.930 E(ELEC)=-28143.539 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=53.099 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-22361.097 grad(E)=0.640 E(BOND)=707.559 E(ANGL)=222.065 | | E(DIHE)=2793.505 E(IMPR)=53.862 E(VDW )=1946.891 E(ELEC)=-28143.587 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=53.011 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-22361.120 grad(E)=0.503 E(BOND)=707.561 E(ANGL)=222.104 | | E(DIHE)=2793.501 E(IMPR)=53.764 E(VDW )=1946.898 E(ELEC)=-28143.578 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=53.028 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22361.503 grad(E)=0.360 E(BOND)=707.685 E(ANGL)=222.020 | | E(DIHE)=2793.497 E(IMPR)=53.722 E(VDW )=1946.811 E(ELEC)=-28143.797 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=52.959 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22361.505 grad(E)=0.383 E(BOND)=707.699 E(ANGL)=222.018 | | E(DIHE)=2793.497 E(IMPR)=53.734 E(VDW )=1946.805 E(ELEC)=-28143.812 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=52.954 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22361.861 grad(E)=0.277 E(BOND)=707.910 E(ANGL)=222.138 | | E(DIHE)=2793.440 E(IMPR)=53.654 E(VDW )=1946.702 E(ELEC)=-28144.238 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=52.908 | | 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= 184 ------ stepsize= 0.0003 ----------------------- | Etotal =-22362.060 grad(E)=0.386 E(BOND)=708.349 E(ANGL)=222.403 | | E(DIHE)=2793.358 E(IMPR)=53.632 E(VDW )=1946.554 E(ELEC)=-28144.868 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=52.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-22362.267 grad(E)=0.818 E(BOND)=708.649 E(ANGL)=222.567 | | E(DIHE)=2793.361 E(IMPR)=53.816 E(VDW )=1946.241 E(ELEC)=-28145.326 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=52.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0002 ----------------------- | Etotal =-22362.401 grad(E)=0.481 E(BOND)=708.494 E(ANGL)=222.480 | | E(DIHE)=2793.358 E(IMPR)=53.602 E(VDW )=1946.359 E(ELEC)=-28145.152 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=52.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22362.800 grad(E)=0.331 E(BOND)=708.487 E(ANGL)=222.425 | | E(DIHE)=2793.443 E(IMPR)=53.480 E(VDW )=1946.118 E(ELEC)=-28145.142 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=52.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22362.812 grad(E)=0.386 E(BOND)=708.505 E(ANGL)=222.425 | | E(DIHE)=2793.461 E(IMPR)=53.491 E(VDW )=1946.069 E(ELEC)=-28145.139 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=52.679 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22363.152 grad(E)=0.335 E(BOND)=708.358 E(ANGL)=222.242 | | E(DIHE)=2793.483 E(IMPR)=53.568 E(VDW )=1945.800 E(ELEC)=-28144.951 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=52.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-22363.180 grad(E)=0.439 E(BOND)=708.324 E(ANGL)=222.187 | | E(DIHE)=2793.492 E(IMPR)=53.658 E(VDW )=1945.698 E(ELEC)=-28144.878 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=52.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22363.517 grad(E)=0.453 E(BOND)=708.261 E(ANGL)=222.054 | | E(DIHE)=2793.498 E(IMPR)=53.762 E(VDW )=1945.312 E(ELEC)=-28144.753 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=52.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22363.519 grad(E)=0.417 E(BOND)=708.260 E(ANGL)=222.060 | | E(DIHE)=2793.497 E(IMPR)=53.736 E(VDW )=1945.341 E(ELEC)=-28144.763 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=52.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22363.875 grad(E)=0.349 E(BOND)=708.310 E(ANGL)=222.099 | | E(DIHE)=2793.566 E(IMPR)=53.654 E(VDW )=1945.014 E(ELEC)=-28144.914 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=52.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22363.886 grad(E)=0.410 E(BOND)=708.333 E(ANGL)=222.115 | | E(DIHE)=2793.581 E(IMPR)=53.674 E(VDW )=1944.949 E(ELEC)=-28144.944 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=52.653 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22364.226 grad(E)=0.427 E(BOND)=708.382 E(ANGL)=222.225 | | E(DIHE)=2793.623 E(IMPR)=53.644 E(VDW )=1944.602 E(ELEC)=-28145.150 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=52.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22364.227 grad(E)=0.411 E(BOND)=708.377 E(ANGL)=222.219 | | E(DIHE)=2793.622 E(IMPR)=53.637 E(VDW )=1944.614 E(ELEC)=-28145.142 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=52.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22364.576 grad(E)=0.332 E(BOND)=708.281 E(ANGL)=222.301 | | E(DIHE)=2793.581 E(IMPR)=53.577 E(VDW )=1944.293 E(ELEC)=-28145.060 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=52.666 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22364.576 grad(E)=0.340 E(BOND)=708.281 E(ANGL)=222.305 | | E(DIHE)=2793.580 E(IMPR)=53.580 E(VDW )=1944.285 E(ELEC)=-28145.058 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=52.666 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22364.919 grad(E)=0.245 E(BOND)=708.044 E(ANGL)=222.287 | | E(DIHE)=2793.584 E(IMPR)=53.553 E(VDW )=1944.004 E(ELEC)=-28144.834 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=52.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-22364.993 grad(E)=0.344 E(BOND)=707.938 E(ANGL)=222.313 | | E(DIHE)=2793.589 E(IMPR)=53.593 E(VDW )=1943.803 E(ELEC)=-28144.668 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=52.711 | | 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 | ------------------------------------------------------------------------------- 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. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.908 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.954 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.423 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.253 E(NOE)= 3.208 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.661 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.211 E(NOE)= 2.224 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.303 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.223 E(NOE)= 2.489 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 5 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 5 of 1455 NOEs X-PLOR> evaluate ($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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.921 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.121 E(NOE)= 0.732 ========== 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)= 0.525 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.962 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.162 E(NOE)= 1.307 ========== 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)= 0.906 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.976 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.116 E(NOE)= 0.672 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.908 ========== spectrum 1 restraint 44 ========== 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)= 1.125 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.438 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.198 E(NOE)= 1.959 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.867 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.107 E(NOE)= 0.570 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.407 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.167 E(NOE)= 1.401 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.954 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.256 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.146 E(NOE)= 1.068 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.341 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.131 E(NOE)= 0.857 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.567 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.612 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.117 E(NOE)= 0.680 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.456 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.156 E(NOE)= 1.216 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.448 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.148 E(NOE)= 1.088 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.192 E(NOE)= 1.844 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.423 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.253 E(NOE)= 3.208 ========== spectrum 1 restraint 213 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.812 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 217 ========== set-i-atoms 92 MET HB2 set-j-atoms 93 PRO HA R= 3.986 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.126 E(NOE)= 0.792 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.703 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.133 E(NOE)= 0.879 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.919 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.149 E(NOE)= 1.113 ========== spectrum 1 restraint 295 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.545 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.195 E(NOE)= 1.905 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.807 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.530 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.616 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.136 E(NOE)= 0.922 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 780 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.661 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.211 E(NOE)= 2.224 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.893 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.133 E(NOE)= 0.879 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.303 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.223 E(NOE)= 2.489 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 36 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 36 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.269175E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.713 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.712950 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.272 1.329 -0.057 0.826 250.000 ( 21 N | 21 CA ) 1.404 1.458 -0.054 0.728 250.000 ( 39 C | 40 N ) 1.278 1.329 -0.051 0.660 250.000 ( 97 N | 97 CA ) 1.395 1.458 -0.063 0.988 250.000 ( 98 N | 98 CA ) 1.408 1.458 -0.050 0.634 250.000 ( 97 C | 98 N ) 1.275 1.329 -0.054 0.736 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188551E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 31 HN | 31 N | 31 CA ) 113.578 119.237 -5.659 0.488 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.612 109.283 -5.671 0.490 50.000 ( 30 C | 31 N | 31 HN ) 124.972 119.249 5.723 0.499 50.000 ( 37 CB | 37 OG | 37 HG ) 103.175 109.497 -6.322 0.609 50.000 ( 38 HN | 38 N | 38 CA ) 113.175 119.237 -6.062 0.560 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.257 108.724 -6.467 0.637 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.073 108.693 5.380 0.441 50.000 ( 40 HA | 40 CA | 40 C ) 114.195 108.991 5.203 0.412 50.000 ( 97 HN | 97 N | 97 CA ) 113.366 119.237 -5.870 0.525 50.000 ( 100 N | 100 CA | 100 HA ) 98.816 108.051 -9.234 1.299 50.000 ( 100 HA | 100 CA | 100 C ) 115.404 108.991 6.412 0.626 50.000 ( 111 HA | 111 CA | 111 C ) 114.180 108.991 5.188 0.410 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.189 109.283 -7.094 0.767 50.000 ( 123 HN | 123 N | 123 CA ) 111.276 119.237 -7.960 0.965 50.000 ( 123 CA | 123 CB | 123 HB2 ) 103.982 109.283 -5.301 0.428 50.000 ( 122 C | 123 N | 123 HN ) 125.858 119.249 6.609 0.665 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.013 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01255 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 172.972 180.000 7.028 1.505 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.764 180.000 6.236 1.185 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.050 180.000 5.950 1.078 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.837 180.000 -6.163 1.157 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.688 180.000 -5.312 0.859 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 170.260 180.000 9.740 2.890 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 173.233 180.000 6.767 1.395 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.284 180.000 5.716 0.995 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.825 180.000 -5.175 0.816 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -173.954 180.000 -6.046 1.113 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.127 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.12677 (real) X-PLOR> evaluate ($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 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 5989 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5989 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 203756 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4525.011 grad(E)=2.476 E(BOND)=58.363 E(ANGL)=169.547 | | E(DIHE)=558.718 E(IMPR)=53.593 E(VDW )=-561.918 E(ELEC)=-4861.753 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=52.711 | | 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 | ------------------------------------------------------------------------------- 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 5989 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/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= 5989 current= 0 HEAP: maximum use= 2732500 current use= 822672 X-PLOR: total CPU time= 2239.0999 s X-PLOR: entry time at 01:13:35 11-Sep-04 X-PLOR: exit time at 01:50:55 11-Sep-04