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: 4-Feb-06 11:31:20
X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH
X-PLOR>remarks Site the following references:
X-PLOR>
X-PLOR>set message on echo on end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>{* type of non-bonded parameters *}
X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *}
X-PLOR>{* The water refinement uses the OPLSX parameters *}
X-PLOR>
X-PLOR>evaluate ( $par_nonbonded = "OPLSX" )
EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string)
X-PLOR>
X-PLOR>{* parameter file(s) *}
X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" )
EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string)
X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" )
EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string)
X-PLOR>evaluate ( $par.3 = "" )
EVALUATE: symbol $PAR.3 set to "" (string)
X-PLOR>evaluate ( $par.4 = "" )
EVALUATE: symbol $PAR.4 set to "" (string)
X-PLOR>evaluate ( $par.5 = "" )
EVALUATE: symbol $PAR.5 set to "" (string)
X-PLOR>
X-PLOR>{* solvent topology file *}
X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" )
EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string)
X-PLOR>
X-PLOR>{* structure file(s) *}
X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" )
EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string)
X-PLOR>evaluate ( $struct.2 = "" )
EVALUATE: symbol $STRUCT.2 set to "" (string)
X-PLOR>evaluate ( $struct.3 = "" )
EVALUATE: symbol $STRUCT.3 set to "" (string)
X-PLOR>evaluate ( $struct.4 = "" )
EVALUATE: symbol $STRUCT.4 set to "" (string)
X-PLOR>evaluate ( $struct.5 = "" )
EVALUATE: symbol $STRUCT.5 set to "" (string)
X-PLOR>
X-PLOR>{* input coordinate file(s) *}
X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_6.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.pdb" (string)
X-PLOR>
X-PLOR>{* input distance restraint file(s) *}
X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" )
EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string)
X-PLOR>
X-PLOR>{* Averaging for NOE restraints *}
X-PLOR>evaluate ( $noe.ave = sum )
Assuming literal string "SUM"
EVALUATE: symbol $NOE.AVE set to "SUM" (string)
X-PLOR>
X-PLOR>{* input dihedral restraint file(s) *}
X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" )
EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string)
X-PLOR>
X-PLOR>{* seed for velocity generation *}
X-PLOR>evaluate ( $seed = 12396 )
EVALUATE: symbol $SEED set to 12396.0 (real)
X-PLOR>
X-PLOR>{* set number of md steps for the heating stage *}
X-PLOR>evaluate ( $mdsteps.heat = 200 )
EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real)
X-PLOR>
X-PLOR>{* set number of md steps for the hot md stage *}
X-PLOR>evaluate ( $mdsteps.hot = 2000 )
EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real)
X-PLOR>
X-PLOR>{* set number of md steps for the cooling stage *}
X-PLOR>evaluate ( $mdsteps.cool = 200 )
EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real)
X-PLOR>
X-PLOR>{* seed for velocity generation *}
X-PLOR>evaluate ( $seed = 12396 )
EVALUATE: symbol $SEED set to 12396.0 (real)
X-PLOR>
X-PLOR>{* set acceptance criteria *}
X-PLOR>evaluate ( $accept.noe = 0.50 )
EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real)
X-PLOR>evaluate ( $accept.cdih = 5.00 )
EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real)
X-PLOR>evaluate ( $accept.coup = 1.00 )
EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real)
X-PLOR>evaluate ( $accept.sani = 0.00 )
EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real)
X-PLOR>evaluate ( $accept.vean = 5.00 )
EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real)
X-PLOR>
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>structure @$struct.1 end
ASSFIL: file /u/lytle/at5g39720/9valid/77/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: 4-Feb-06 10:48:33 created by user:
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
STRUcture> end
X-PLOR>topology @$solvent_topology end
ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened.
RTFRDR>remarks TOPH19.SOL
RTFRDR>remarks ==========
RTFRDR>remarks topology file for solvent molecules
RTFRDR>remarks water models available: TIP3P model
RTFRDR>
RTFRDR>set echo=false end
RTFRDR> end
X-PLOR>parameter @$par.1 @$par.2 end
ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened.
PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations
PARRDR>! and standard topology.
PARRDR>
PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01
PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00
PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01
PARRDR>remark Geometric energy function parameters for distance geometry and
PARRDR>remark simulated annealing.
PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg
PARRDR>remark Modifications: Mark A. Williams, UCL London
PARRDR>
PARRDR>set echo off message off end
PARRDR> end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>parameter
PARRDR> nbonds
NBDSET> nbxmod=5 atom cdiel shift
NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25
NBDSET> wmin=0.5
NBDSET> tolerance 0.5
NBDSET> end
PARRDR>end
X-PLOR>
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>coor @@$pdb.in.file.1
COOR>REMARK FILENAME="/u/lytle/at5g39720/9valid/77/analyzed_input/analyzed_6.pdb"
COOR>REMARK Structure ACCEPTED
COOR>REMARK E-overall: -4408.28
COOR>REMARK E-NOE_restraints: 24.9289
COOR>REMARK E-CDIH_restraints: 9.08237
COOR>REMARK E-COUP_restraints: 0
COOR>REMARK E-SANI_restraints: 0
COOR>REMARK E-VEAN_restraints: 0
COOR>REMARK RMS-NOE_restraints: 1.583248E-02
COOR>REMARK RMS-CDIH_restraints: 0.88813
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 1 13
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: 4-Feb-06 11:32:14 created by user:
COOR>ATOM 1 HA1 GLY 1 44.163 31.892 1.405 1.00 38.63
COOR>ATOM 2 HA2 GLY 1 44.462 33.353 0.475 1.00 38.63
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($dyncount))
X-PLOR>
X-PLOR>!--------------------------------------------------
X-PLOR>! read in the same box of water several times, and move it around
X-PLOR>! so as to cover all the space around the site of interest.
X-PLOR>! take into account box offset
X-PLOR>
X-PLOR>vector show max (x) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 50.758000
X-PLOR>evaluate ($xmax = $result)
X-PLOR>vector show min (x) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -57.197000
X-PLOR>evaluate ($xmin = $result)
X-PLOR>
X-PLOR>vector show max (y) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 33.588000
X-PLOR>evaluate ($ymax = $result)
X-PLOR>vector show min (y) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -27.741000
X-PLOR>evaluate ($ymin = $result)
X-PLOR>
X-PLOR>vector show max (z) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 12.443000
X-PLOR>evaluate ($zmax = $result)
X-PLOR>vector show min (z) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -35.032000
X-PLOR>evaluate ($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= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000)
NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2851(MAXA= 36000) NBOND= 2866(MAXB= 36000)
NTHETA= 5132(MAXT= 36000) NGRP= 194(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3499(MAXA= 36000) NBOND= 3298(MAXB= 36000)
NTHETA= 5348(MAXT= 36000) NGRP= 410(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2851(MAXA= 36000) NBOND= 2866(MAXB= 36000)
NTHETA= 5132(MAXT= 36000) NGRP= 194(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3499(MAXA= 36000) NBOND= 3298(MAXB= 36000)
NTHETA= 5348(MAXT= 36000) NGRP= 410(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2851(MAXA= 36000) NBOND= 2866(MAXB= 36000)
NTHETA= 5132(MAXT= 36000) NGRP= 194(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3499(MAXA= 36000) NBOND= 3298(MAXB= 36000)
NTHETA= 5348(MAXT= 36000) NGRP= 410(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2866(MAXA= 36000) NBOND= 2876(MAXB= 36000)
NTHETA= 5137(MAXT= 36000) NGRP= 199(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3514(MAXA= 36000) NBOND= 3308(MAXB= 36000)
NTHETA= 5353(MAXT= 36000) NGRP= 415(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3169(MAXA= 36000) NBOND= 3078(MAXB= 36000)
NTHETA= 5238(MAXT= 36000) NGRP= 300(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3817(MAXA= 36000) NBOND= 3510(MAXB= 36000)
NTHETA= 5454(MAXT= 36000) NGRP= 516(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3181(MAXA= 36000) NBOND= 3086(MAXB= 36000)
NTHETA= 5242(MAXT= 36000) NGRP= 304(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3829(MAXA= 36000) NBOND= 3518(MAXB= 36000)
NTHETA= 5458(MAXT= 36000) NGRP= 520(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3181(MAXA= 36000) NBOND= 3086(MAXB= 36000)
NTHETA= 5242(MAXT= 36000) NGRP= 304(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3829(MAXA= 36000) NBOND= 3518(MAXB= 36000)
NTHETA= 5458(MAXT= 36000) NGRP= 520(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3181(MAXA= 36000) NBOND= 3086(MAXB= 36000)
NTHETA= 5242(MAXT= 36000) NGRP= 304(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3829(MAXA= 36000) NBOND= 3518(MAXB= 36000)
NTHETA= 5458(MAXT= 36000) NGRP= 520(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000)
NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000)
NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3424(MAXA= 36000) NBOND= 3248(MAXB= 36000)
NTHETA= 5323(MAXT= 36000) NGRP= 385(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4072(MAXA= 36000) NBOND= 3680(MAXB= 36000)
NTHETA= 5539(MAXT= 36000) NGRP= 601(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3484(MAXA= 36000) NBOND= 3288(MAXB= 36000)
NTHETA= 5343(MAXT= 36000) NGRP= 405(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4132(MAXA= 36000) NBOND= 3720(MAXB= 36000)
NTHETA= 5559(MAXT= 36000) NGRP= 621(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3484(MAXA= 36000) NBOND= 3288(MAXB= 36000)
NTHETA= 5343(MAXT= 36000) NGRP= 405(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4132(MAXA= 36000) NBOND= 3720(MAXB= 36000)
NTHETA= 5559(MAXT= 36000) NGRP= 621(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3484(MAXA= 36000) NBOND= 3288(MAXB= 36000)
NTHETA= 5343(MAXT= 36000) NGRP= 405(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4132(MAXA= 36000) NBOND= 3720(MAXB= 36000)
NTHETA= 5559(MAXT= 36000) NGRP= 621(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3706(MAXA= 36000) NBOND= 3436(MAXB= 36000)
NTHETA= 5417(MAXT= 36000) NGRP= 479(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4354(MAXA= 36000) NBOND= 3868(MAXB= 36000)
NTHETA= 5633(MAXT= 36000) NGRP= 695(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3757(MAXA= 36000) NBOND= 3470(MAXB= 36000)
NTHETA= 5434(MAXT= 36000) NGRP= 496(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4405(MAXA= 36000) NBOND= 3902(MAXB= 36000)
NTHETA= 5650(MAXT= 36000) NGRP= 712(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3757(MAXA= 36000) NBOND= 3470(MAXB= 36000)
NTHETA= 5434(MAXT= 36000) NGRP= 496(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4405(MAXA= 36000) NBOND= 3902(MAXB= 36000)
NTHETA= 5650(MAXT= 36000) NGRP= 712(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3757(MAXA= 36000) NBOND= 3470(MAXB= 36000)
NTHETA= 5434(MAXT= 36000) NGRP= 496(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4405(MAXA= 36000) NBOND= 3902(MAXB= 36000)
NTHETA= 5650(MAXT= 36000) NGRP= 712(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3757(MAXA= 36000) NBOND= 3470(MAXB= 36000)
NTHETA= 5434(MAXT= 36000) NGRP= 496(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4405(MAXA= 36000) NBOND= 3902(MAXB= 36000)
NTHETA= 5650(MAXT= 36000) NGRP= 712(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3757(MAXA= 36000) NBOND= 3470(MAXB= 36000)
NTHETA= 5434(MAXT= 36000) NGRP= 496(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4405(MAXA= 36000) NBOND= 3902(MAXB= 36000)
NTHETA= 5650(MAXT= 36000) NGRP= 712(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3757(MAXA= 36000) NBOND= 3470(MAXB= 36000)
NTHETA= 5434(MAXT= 36000) NGRP= 496(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4405(MAXA= 36000) NBOND= 3902(MAXB= 36000)
NTHETA= 5650(MAXT= 36000) NGRP= 712(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3772(MAXA= 36000) NBOND= 3480(MAXB= 36000)
NTHETA= 5439(MAXT= 36000) NGRP= 501(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4420(MAXA= 36000) NBOND= 3912(MAXB= 36000)
NTHETA= 5655(MAXT= 36000) NGRP= 717(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3826(MAXA= 36000) NBOND= 3516(MAXB= 36000)
NTHETA= 5457(MAXT= 36000) NGRP= 519(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4474(MAXA= 36000) NBOND= 3948(MAXB= 36000)
NTHETA= 5673(MAXT= 36000) NGRP= 735(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3874(MAXA= 36000) NBOND= 3548(MAXB= 36000)
NTHETA= 5473(MAXT= 36000) NGRP= 535(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4522(MAXA= 36000) NBOND= 3980(MAXB= 36000)
NTHETA= 5689(MAXT= 36000) NGRP= 751(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3877(MAXA= 36000) NBOND= 3550(MAXB= 36000)
NTHETA= 5474(MAXT= 36000) NGRP= 536(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4525(MAXA= 36000) NBOND= 3982(MAXB= 36000)
NTHETA= 5690(MAXT= 36000) NGRP= 752(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3922(MAXA= 36000) NBOND= 3580(MAXB= 36000)
NTHETA= 5489(MAXT= 36000) NGRP= 551(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4570(MAXA= 36000) NBOND= 4012(MAXB= 36000)
NTHETA= 5705(MAXT= 36000) NGRP= 767(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4081(MAXA= 36000) NBOND= 3686(MAXB= 36000)
NTHETA= 5542(MAXT= 36000) NGRP= 604(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4729(MAXA= 36000) NBOND= 4118(MAXB= 36000)
NTHETA= 5758(MAXT= 36000) NGRP= 820(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4258(MAXA= 36000) NBOND= 3804(MAXB= 36000)
NTHETA= 5601(MAXT= 36000) NGRP= 663(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4906(MAXA= 36000) NBOND= 4236(MAXB= 36000)
NTHETA= 5817(MAXT= 36000) NGRP= 879(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4333(MAXA= 36000) NBOND= 3854(MAXB= 36000)
NTHETA= 5626(MAXT= 36000) NGRP= 688(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4981(MAXA= 36000) NBOND= 4286(MAXB= 36000)
NTHETA= 5842(MAXT= 36000) NGRP= 904(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4333(MAXA= 36000) NBOND= 3854(MAXB= 36000)
NTHETA= 5626(MAXT= 36000) NGRP= 688(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4981(MAXA= 36000) NBOND= 4286(MAXB= 36000)
NTHETA= 5842(MAXT= 36000) NGRP= 904(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4546(MAXA= 36000) NBOND= 3996(MAXB= 36000)
NTHETA= 5697(MAXT= 36000) NGRP= 759(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5194(MAXA= 36000) NBOND= 4428(MAXB= 36000)
NTHETA= 5913(MAXT= 36000) NGRP= 975(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4843(MAXA= 36000) NBOND= 4194(MAXB= 36000)
NTHETA= 5796(MAXT= 36000) NGRP= 858(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5491(MAXA= 36000) NBOND= 4626(MAXB= 36000)
NTHETA= 6012(MAXT= 36000) NGRP= 1074(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4885(MAXA= 36000) NBOND= 4222(MAXB= 36000)
NTHETA= 5810(MAXT= 36000) NGRP= 872(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5533(MAXA= 36000) NBOND= 4654(MAXB= 36000)
NTHETA= 6026(MAXT= 36000) NGRP= 1088(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4885(MAXA= 36000) NBOND= 4222(MAXB= 36000)
NTHETA= 5810(MAXT= 36000) NGRP= 872(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5533(MAXA= 36000) NBOND= 4654(MAXB= 36000)
NTHETA= 6026(MAXT= 36000) NGRP= 1088(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4912(MAXA= 36000) NBOND= 4240(MAXB= 36000)
NTHETA= 5819(MAXT= 36000) NGRP= 881(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5560(MAXA= 36000) NBOND= 4672(MAXB= 36000)
NTHETA= 6035(MAXT= 36000) NGRP= 1097(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4933(MAXA= 36000) NBOND= 4254(MAXB= 36000)
NTHETA= 5826(MAXT= 36000) NGRP= 888(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5581(MAXA= 36000) NBOND= 4686(MAXB= 36000)
NTHETA= 6042(MAXT= 36000) NGRP= 1104(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4933(MAXA= 36000) NBOND= 4254(MAXB= 36000)
NTHETA= 5826(MAXT= 36000) NGRP= 888(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5581(MAXA= 36000) NBOND= 4686(MAXB= 36000)
NTHETA= 6042(MAXT= 36000) NGRP= 1104(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4933(MAXA= 36000) NBOND= 4254(MAXB= 36000)
NTHETA= 5826(MAXT= 36000) NGRP= 888(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5581(MAXA= 36000) NBOND= 4686(MAXB= 36000)
NTHETA= 6042(MAXT= 36000) NGRP= 1104(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4933(MAXA= 36000) NBOND= 4254(MAXB= 36000)
NTHETA= 5826(MAXT= 36000) NGRP= 888(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5581(MAXA= 36000) NBOND= 4686(MAXB= 36000)
NTHETA= 6042(MAXT= 36000) NGRP= 1104(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4933(MAXA= 36000) NBOND= 4254(MAXB= 36000)
NTHETA= 5826(MAXT= 36000) NGRP= 888(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5581(MAXA= 36000) NBOND= 4686(MAXB= 36000)
NTHETA= 6042(MAXT= 36000) NGRP= 1104(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4933(MAXA= 36000) NBOND= 4254(MAXB= 36000)
NTHETA= 5826(MAXT= 36000) NGRP= 888(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5581(MAXA= 36000) NBOND= 4686(MAXB= 36000)
NTHETA= 6042(MAXT= 36000) NGRP= 1104(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5044(MAXA= 36000) NBOND= 4328(MAXB= 36000)
NTHETA= 5863(MAXT= 36000) NGRP= 925(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5692(MAXA= 36000) NBOND= 4760(MAXB= 36000)
NTHETA= 6079(MAXT= 36000) NGRP= 1141(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5239(MAXA= 36000) NBOND= 4458(MAXB= 36000)
NTHETA= 5928(MAXT= 36000) NGRP= 990(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5887(MAXA= 36000) NBOND= 4890(MAXB= 36000)
NTHETA= 6144(MAXT= 36000) NGRP= 1206(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5419(MAXA= 36000) NBOND= 4578(MAXB= 36000)
NTHETA= 5988(MAXT= 36000) NGRP= 1050(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6067(MAXA= 36000) NBOND= 5010(MAXB= 36000)
NTHETA= 6204(MAXT= 36000) NGRP= 1266(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5425(MAXA= 36000) NBOND= 4582(MAXB= 36000)
NTHETA= 5990(MAXT= 36000) NGRP= 1052(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6073(MAXA= 36000) NBOND= 5014(MAXB= 36000)
NTHETA= 6206(MAXT= 36000) NGRP= 1268(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5617(MAXA= 36000) NBOND= 4710(MAXB= 36000)
NTHETA= 6054(MAXT= 36000) NGRP= 1116(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6265(MAXA= 36000) NBOND= 5142(MAXB= 36000)
NTHETA= 6270(MAXT= 36000) NGRP= 1332(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5692(MAXA= 36000) NBOND= 4760(MAXB= 36000)
NTHETA= 6079(MAXT= 36000) NGRP= 1141(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6340(MAXA= 36000) NBOND= 5192(MAXB= 36000)
NTHETA= 6295(MAXT= 36000) NGRP= 1357(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5881(MAXA= 36000) NBOND= 4886(MAXB= 36000)
NTHETA= 6142(MAXT= 36000) NGRP= 1204(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6529(MAXA= 36000) NBOND= 5318(MAXB= 36000)
NTHETA= 6358(MAXT= 36000) NGRP= 1420(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5971(MAXA= 36000) NBOND= 4946(MAXB= 36000)
NTHETA= 6172(MAXT= 36000) NGRP= 1234(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(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= 5378(MAXB= 36000)
NTHETA= 6388(MAXT= 36000) NGRP= 1450(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6022(MAXA= 36000) NBOND= 4980(MAXB= 36000)
NTHETA= 6189(MAXT= 36000) NGRP= 1251(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6670(MAXA= 36000) NBOND= 5412(MAXB= 36000)
NTHETA= 6405(MAXT= 36000) NGRP= 1467(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6214(MAXA= 36000) NBOND= 5108(MAXB= 36000)
NTHETA= 6253(MAXT= 36000) NGRP= 1315(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6862(MAXA= 36000) NBOND= 5540(MAXB= 36000)
NTHETA= 6469(MAXT= 36000) NGRP= 1531(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6427(MAXA= 36000) NBOND= 5250(MAXB= 36000)
NTHETA= 6324(MAXT= 36000) NGRP= 1386(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7075(MAXA= 36000) NBOND= 5682(MAXB= 36000)
NTHETA= 6540(MAXT= 36000) NGRP= 1602(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6460(MAXA= 36000) NBOND= 5272(MAXB= 36000)
NTHETA= 6335(MAXT= 36000) NGRP= 1397(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000)
NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6460(MAXA= 36000) NBOND= 5272(MAXB= 36000)
NTHETA= 6335(MAXT= 36000) NGRP= 1397(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000)
NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6460(MAXA= 36000) NBOND= 5272(MAXB= 36000)
NTHETA= 6335(MAXT= 36000) NGRP= 1397(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000)
NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6460(MAXA= 36000) NBOND= 5272(MAXB= 36000)
NTHETA= 6335(MAXT= 36000) NGRP= 1397(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000)
NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6460(MAXA= 36000) NBOND= 5272(MAXB= 36000)
NTHETA= 6335(MAXT= 36000) NGRP= 1397(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000)
NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6460(MAXA= 36000) NBOND= 5272(MAXB= 36000)
NTHETA= 6335(MAXT= 36000) NGRP= 1397(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000)
NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6460(MAXA= 36000) NBOND= 5272(MAXB= 36000)
NTHETA= 6335(MAXT= 36000) NGRP= 1397(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000)
NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6460(MAXA= 36000) NBOND= 5272(MAXB= 36000)
NTHETA= 6335(MAXT= 36000) NGRP= 1397(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000)
NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6460(MAXA= 36000) NBOND= 5272(MAXB= 36000)
NTHETA= 6335(MAXT= 36000) NGRP= 1397(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000)
NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6532(MAXA= 36000) NBOND= 5320(MAXB= 36000)
NTHETA= 6359(MAXT= 36000) NGRP= 1421(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7180(MAXA= 36000) NBOND= 5752(MAXB= 36000)
NTHETA= 6575(MAXT= 36000) NGRP= 1637(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6745(MAXA= 36000) NBOND= 5462(MAXB= 36000)
NTHETA= 6430(MAXT= 36000) NGRP= 1492(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7393(MAXA= 36000) NBOND= 5894(MAXB= 36000)
NTHETA= 6646(MAXT= 36000) NGRP= 1708(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6787(MAXA= 36000) NBOND= 5490(MAXB= 36000)
NTHETA= 6444(MAXT= 36000) NGRP= 1506(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7435(MAXA= 36000) NBOND= 5922(MAXB= 36000)
NTHETA= 6660(MAXT= 36000) NGRP= 1722(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6787(MAXA= 36000) NBOND= 5490(MAXB= 36000)
NTHETA= 6444(MAXT= 36000) NGRP= 1506(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7435(MAXA= 36000) NBOND= 5922(MAXB= 36000)
NTHETA= 6660(MAXT= 36000) NGRP= 1722(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6982(MAXA= 36000) NBOND= 5620(MAXB= 36000)
NTHETA= 6509(MAXT= 36000) NGRP= 1571(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7630(MAXA= 36000) NBOND= 6052(MAXB= 36000)
NTHETA= 6725(MAXT= 36000) NGRP= 1787(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6997(MAXA= 36000) NBOND= 5630(MAXB= 36000)
NTHETA= 6514(MAXT= 36000) NGRP= 1576(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7645(MAXA= 36000) NBOND= 6062(MAXB= 36000)
NTHETA= 6730(MAXT= 36000) NGRP= 1792(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000)
NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7873(MAXA= 36000) NBOND= 6214(MAXB= 36000)
NTHETA= 6806(MAXT= 36000) NGRP= 1868(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000)
NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7873(MAXA= 36000) NBOND= 6214(MAXB= 36000)
NTHETA= 6806(MAXT= 36000) NGRP= 1868(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7321(MAXA= 36000) NBOND= 5846(MAXB= 36000)
NTHETA= 6622(MAXT= 36000) NGRP= 1684(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7969(MAXA= 36000) NBOND= 6278(MAXB= 36000)
NTHETA= 6838(MAXT= 36000) NGRP= 1900(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7546(MAXA= 36000) NBOND= 5996(MAXB= 36000)
NTHETA= 6697(MAXT= 36000) NGRP= 1759(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8194(MAXA= 36000) NBOND= 6428(MAXB= 36000)
NTHETA= 6913(MAXT= 36000) NGRP= 1975(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000)
NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8335(MAXA= 36000) NBOND= 6522(MAXB= 36000)
NTHETA= 6960(MAXT= 36000) NGRP= 2022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7705(MAXA= 36000) NBOND= 6102(MAXB= 36000)
NTHETA= 6750(MAXT= 36000) NGRP= 1812(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8353(MAXA= 36000) NBOND= 6534(MAXB= 36000)
NTHETA= 6966(MAXT= 36000) NGRP= 2028(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7816(MAXA= 36000) NBOND= 6176(MAXB= 36000)
NTHETA= 6787(MAXT= 36000) NGRP= 1849(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8464(MAXA= 36000) NBOND= 6608(MAXB= 36000)
NTHETA= 7003(MAXT= 36000) NGRP= 2065(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7816(MAXA= 36000) NBOND= 6176(MAXB= 36000)
NTHETA= 6787(MAXT= 36000) NGRP= 1849(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8464(MAXA= 36000) NBOND= 6608(MAXB= 36000)
NTHETA= 7003(MAXT= 36000) NGRP= 2065(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7816(MAXA= 36000) NBOND= 6176(MAXB= 36000)
NTHETA= 6787(MAXT= 36000) NGRP= 1849(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8464(MAXA= 36000) NBOND= 6608(MAXB= 36000)
NTHETA= 7003(MAXT= 36000) NGRP= 2065(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7906(MAXA= 36000) NBOND= 6236(MAXB= 36000)
NTHETA= 6817(MAXT= 36000) NGRP= 1879(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8554(MAXA= 36000) NBOND= 6668(MAXB= 36000)
NTHETA= 7033(MAXT= 36000) NGRP= 2095(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8086(MAXA= 36000) NBOND= 6356(MAXB= 36000)
NTHETA= 6877(MAXT= 36000) NGRP= 1939(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8734(MAXA= 36000) NBOND= 6788(MAXB= 36000)
NTHETA= 7093(MAXT= 36000) NGRP= 2155(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8149(MAXA= 36000) NBOND= 6398(MAXB= 36000)
NTHETA= 6898(MAXT= 36000) NGRP= 1960(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8797(MAXA= 36000) NBOND= 6830(MAXB= 36000)
NTHETA= 7114(MAXT= 36000) NGRP= 2176(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8149(MAXA= 36000) NBOND= 6398(MAXB= 36000)
NTHETA= 6898(MAXT= 36000) NGRP= 1960(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8797(MAXA= 36000) NBOND= 6830(MAXB= 36000)
NTHETA= 7114(MAXT= 36000) NGRP= 2176(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8272(MAXA= 36000) NBOND= 6480(MAXB= 36000)
NTHETA= 6939(MAXT= 36000) NGRP= 2001(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8920(MAXA= 36000) NBOND= 6912(MAXB= 36000)
NTHETA= 7155(MAXT= 36000) NGRP= 2217(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8524(MAXA= 36000) NBOND= 6648(MAXB= 36000)
NTHETA= 7023(MAXT= 36000) NGRP= 2085(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000)
NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8560(MAXA= 36000) NBOND= 6672(MAXB= 36000)
NTHETA= 7035(MAXT= 36000) NGRP= 2097(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9208(MAXA= 36000) NBOND= 7104(MAXB= 36000)
NTHETA= 7251(MAXT= 36000) NGRP= 2313(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8560(MAXA= 36000) NBOND= 6672(MAXB= 36000)
NTHETA= 7035(MAXT= 36000) NGRP= 2097(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9208(MAXA= 36000) NBOND= 7104(MAXB= 36000)
NTHETA= 7251(MAXT= 36000) NGRP= 2313(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8569(MAXA= 36000) NBOND= 6678(MAXB= 36000)
NTHETA= 7038(MAXT= 36000) NGRP= 2100(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9217(MAXA= 36000) NBOND= 7110(MAXB= 36000)
NTHETA= 7254(MAXT= 36000) NGRP= 2316(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000)
NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000)
NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8932(MAXA= 36000) NBOND= 6920(MAXB= 36000)
NTHETA= 7159(MAXT= 36000) NGRP= 2221(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9580(MAXA= 36000) NBOND= 7352(MAXB= 36000)
NTHETA= 7375(MAXT= 36000) NGRP= 2437(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8932(MAXA= 36000) NBOND= 6920(MAXB= 36000)
NTHETA= 7159(MAXT= 36000) NGRP= 2221(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9580(MAXA= 36000) NBOND= 7352(MAXB= 36000)
NTHETA= 7375(MAXT= 36000) NGRP= 2437(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8932(MAXA= 36000) NBOND= 6920(MAXB= 36000)
NTHETA= 7159(MAXT= 36000) NGRP= 2221(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9580(MAXA= 36000) NBOND= 7352(MAXB= 36000)
NTHETA= 7375(MAXT= 36000) NGRP= 2437(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8935(MAXA= 36000) NBOND= 6922(MAXB= 36000)
NTHETA= 7160(MAXT= 36000) NGRP= 2222(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9583(MAXA= 36000) NBOND= 7354(MAXB= 36000)
NTHETA= 7376(MAXT= 36000) NGRP= 2438(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000)
NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000)
NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8953(MAXA= 36000) NBOND= 6934(MAXB= 36000)
NTHETA= 7166(MAXT= 36000) NGRP= 2228(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9601(MAXA= 36000) NBOND= 7366(MAXB= 36000)
NTHETA= 7382(MAXT= 36000) NGRP= 2444(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8989(MAXA= 36000) NBOND= 6958(MAXB= 36000)
NTHETA= 7178(MAXT= 36000) NGRP= 2240(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9637(MAXA= 36000) NBOND= 7390(MAXB= 36000)
NTHETA= 7394(MAXT= 36000) NGRP= 2456(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9001(MAXA= 36000) NBOND= 6966(MAXB= 36000)
NTHETA= 7182(MAXT= 36000) NGRP= 2244(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9649(MAXA= 36000) NBOND= 7398(MAXB= 36000)
NTHETA= 7398(MAXT= 36000) NGRP= 2460(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9001(MAXA= 36000) NBOND= 6966(MAXB= 36000)
NTHETA= 7182(MAXT= 36000) NGRP= 2244(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9649(MAXA= 36000) NBOND= 7398(MAXB= 36000)
NTHETA= 7398(MAXT= 36000) NGRP= 2460(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9001(MAXA= 36000) NBOND= 6966(MAXB= 36000)
NTHETA= 7182(MAXT= 36000) NGRP= 2244(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9649(MAXA= 36000) NBOND= 7398(MAXB= 36000)
NTHETA= 7398(MAXT= 36000) NGRP= 2460(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9109(MAXA= 36000) NBOND= 7038(MAXB= 36000)
NTHETA= 7218(MAXT= 36000) NGRP= 2280(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9757(MAXA= 36000) NBOND= 7470(MAXB= 36000)
NTHETA= 7434(MAXT= 36000) NGRP= 2496(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9274(MAXA= 36000) NBOND= 7148(MAXB= 36000)
NTHETA= 7273(MAXT= 36000) NGRP= 2335(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9922(MAXA= 36000) NBOND= 7580(MAXB= 36000)
NTHETA= 7489(MAXT= 36000) NGRP= 2551(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9274(MAXA= 36000) NBOND= 7148(MAXB= 36000)
NTHETA= 7273(MAXT= 36000) NGRP= 2335(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9922(MAXA= 36000) NBOND= 7580(MAXB= 36000)
NTHETA= 7489(MAXT= 36000) NGRP= 2551(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9274(MAXA= 36000) NBOND= 7148(MAXB= 36000)
NTHETA= 7273(MAXT= 36000) NGRP= 2335(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9922(MAXA= 36000) NBOND= 7580(MAXB= 36000)
NTHETA= 7489(MAXT= 36000) NGRP= 2551(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9277(MAXA= 36000) NBOND= 7150(MAXB= 36000)
NTHETA= 7274(MAXT= 36000) NGRP= 2336(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9925(MAXA= 36000) NBOND= 7582(MAXB= 36000)
NTHETA= 7490(MAXT= 36000) NGRP= 2552(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9304(MAXA= 36000) NBOND= 7168(MAXB= 36000)
NTHETA= 7283(MAXT= 36000) NGRP= 2345(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9952(MAXA= 36000) NBOND= 7600(MAXB= 36000)
NTHETA= 7499(MAXT= 36000) NGRP= 2561(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9304(MAXA= 36000) NBOND= 7168(MAXB= 36000)
NTHETA= 7283(MAXT= 36000) NGRP= 2345(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
VECTOR: minimum of selected elements = 2795.000000
SCRATC-warning: STORe selections erased.
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9304(MAXA= 36000) NBOND= 7168(MAXB= 36000)
NTHETA= 7283(MAXT= 36000) NGRP= 2345(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
X-PLOR>vector do (segid = " ") (segid "PROT")
SELRPN: 2794 atoms have been selected out of 9304
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/lytle/at5g39720/9valid/77/input/1xxx_noe.tbl opened.
NOE>! Converted from temp.all (AQUA version 3.2)
NOE>
NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HD# ) (resid 63 and name HB ) 0.000 0.000 4.640
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1# ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2# ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1# ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HA ) (resid 17 and name HD2# ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2# ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD2# ) (resid 18 and name HN ) 0.000 0.000 4.630
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HA ) (resid 20 and name HB ) 0.000 0.000 4.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 19 and name HA ) 0.000 0.000 5.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 32 and name HB ) 0.000 0.000 3.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HB ) (resid 33 and name HN ) 0.000 0.000 3.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 32 and name HG12 ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 34 and name HN ) (resid 34 and name HB ) 0.000 0.000 3.560
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 3.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 39 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 39 and name HA ) (resid 40 and name HD1 ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.690
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 104 and name HA ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.320
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 45 and name HB# ) 0.000 0.000 3.790
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 44 and name HA ) (resid 45 and name HB# ) 0.000 0.000 4.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 104 and name HA ) 0.000 0.000 3.580
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 3.850
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 48 and name HD1 ) (resid 102 and name HG2# ) 0.000 0.000 4.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB1 ) 0.000 0.000 4.340
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HB ) (resid 26 and name HB1 ) 0.000 0.000 4.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG1# ) (resid 27 and name HA ) 0.000 0.000 4.410
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 4.410
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HN ) (resid 27 and name HA ) 0.000 0.000 5.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.310
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HA ) (resid 65 and name HA ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HD# ) (resid 65 and name HA ) 0.000 0.000 4.960
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.780
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 71 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 79 and name HA ) (resid 79 and name HG1# ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB1 ) 0.000 0.000 4.210
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 4.150
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 75 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.540
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 81 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD1 ) 0.000 0.000 4.820
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 85 and name HN ) (resid 85 and name HG2 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HN ) (resid 133 and name HG2 ) 0.000 0.000 3.790
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HA ) (resid 87 and name HD1# ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 87 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 87 and name HA ) (resid 87 and name HD2# ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HA ) (resid 99 and name HA ) 0.000 0.000 4.630
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HB ) (resid 101 and name HN ) 0.000 0.000 3.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 100 and name HG2# ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 99 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG2# ) (resid 102 and name HD1# ) 0.000 0.000 3.120
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 102 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 3.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 4.440
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HA ) (resid 110 and name HA ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB1 ) 0.000 0.000 3.600
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HB1 ) (resid 112 and name HN ) 0.000 0.000 4.110
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.680
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 114 and name HA ) (resid 115 and name HN ) 0.000 0.000 3.560
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 99 and name HA ) (resid 114 and name HA ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 114 and name HB2 ) (resid 115 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HA ) (resid 114 and name HB2 ) 0.000 0.000 5.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HA ) (resid 114 and name HB1 ) 0.000 0.000 5.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 114 and name HB1 ) (resid 115 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 64 and name HA ) (resid 117 and name HG2 ) 0.000 0.000 4.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 117 and name HG2 ) 0.000 0.000 5.140
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 117 and name HE# ) (resid 121 and name HE1 ) 0.000 0.000 3.920
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 132 and name HA ) (resid 134 and name HN ) 0.000 0.000 4.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HA ) (resid 137 and name HG2 ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HA ) (resid 137 and name HG1 ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 138 and name HB2 ) (resid 139 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HA ) (resid 138 and name HB2 ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 138 and name HB1 ) (resid 139 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HA ) (resid 138 and name HB1 ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 138 and name HN ) (resid 138 and name HG ) 0.000 0.000 4.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HG2# ) (resid 145 and name HA ) 0.000 0.000 4.270
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 152 and name HN ) (resid 152 and name HG2 ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 146 and name HN ) (resid 146 and name HB ) 0.000 0.000 3.840
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HA ) (resid 150 and name HB ) 0.000 0.000 4.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 147 and name HA ) (resid 147 and name HD# ) 0.000 0.000 3.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 144 and name HG2# ) (resid 148 and name HA ) 0.000 0.000 3.770
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 150 and name HN ) (resid 150 and name HB ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 150 and name HB ) (resid 151 and name HN ) 0.000 0.000 4.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 151 and name HN ) (resid 151 and name HG1 ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 151 and name HN ) (resid 151 and name HG2 ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 77 and name HN ) (resid 77 and name HG2 ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 172 and name HA ) (resid 173 and name HN ) 0.000 0.000 3.280
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.460
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HB ) (resid 23 and name HN ) 0.000 0.000 4.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HN ) (resid 22 and name HG1# ) 0.000 0.000 3.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB1 ) 0.000 0.000 4.340
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 138 and name HA ) (resid 138 and name HD1# ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 3.980
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 32 and name HD1# ) 0.000 0.000 2.990
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 34 and name HN ) (resid 34 and name HG2# ) 0.000 0.000 3.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 34 and name HA ) (resid 34 and name HG1# ) 0.000 0.000 3.120
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 34 and name HG1# ) (resid 35 and name HN ) 0.000 0.000 4.150
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 39 and name HG2# ) (resid 42 and name HD1# ) 0.000 0.000 2.720
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 42 and name HG11 ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.840
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 47 and name HB1 ) (resid 71 and name HB ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HA ) (resid 47 and name HD2# ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD2# ) (resid 50 and name HE# ) 0.000 0.000 4.620
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 28 and name HA ) (resid 29 and name HD2 ) 0.000 0.000 3.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HD2 ) (resid 30 and name HN ) 0.000 0.000 4.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HG ) (resid 50 and name HB2 ) 0.000 0.000 5.060
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HA ) (resid 29 and name HD1 ) 0.000 0.000 3.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD2 ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 4.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 62 and name HA ) (resid 95 and name HE# ) 0.000 0.000 3.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 63 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 3.560
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 63 and name HB ) (resid 64 and name HN ) 0.000 0.000 4.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 2.970
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 52 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG12 ) 0.000 0.000 3.730
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG2# ) (resid 117 and name HA ) 0.000 0.000 4.450
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB1 ) (resid 63 and name HG2# ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.480
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 53 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 4.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 64 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 71 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.810
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 80 and name HN ) (resid 80 and name HG2# ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 87 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 90 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 3.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 90 and name HN ) (resid 90 and name HG2# ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.680
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 4.390
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 3.670
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 86 and name HB2 ) 0.000 0.000 4.610
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HG2 ) (resid 98 and name HN ) 0.000 0.000 5.120
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 48 and name HD2 ) (resid 102 and name HG2# ) 0.000 0.000 4.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 102 and name HD1# ) 0.000 0.000 2.860
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 102 and name HB ) (resid 103 and name HN ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HA ) (resid 102 and name HG2# ) 0.000 0.000 3.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 3.580
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 4.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 3.930
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 103 and name HA ) 0.000 0.000 4.250
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG1 ) 0.000 0.000 4.200
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 3.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 115 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 4.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 118 and name HA ) (resid 119 and name HB ) 0.000 0.000 5.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 96 and name HB2 ) (resid 119 and name HD1# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.180
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HB ) (resid 26 and name HB2 ) 0.000 0.000 4.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB2 ) 0.000 0.000 4.340
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HN ) (resid 144 and name HG2# ) 0.000 0.000 3.840
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 141 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 4.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG11 ) (resid 43 and name HN ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HA ) (resid 47 and name HD1# ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 66 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 66 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HD1# ) (resid 116 and name HE# ) 0.000 0.000 4.270
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 87 and name HN ) (resid 87 and name HD1# ) 0.000 0.000 4.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 59 and name HA ) (resid 59 and name HD2# ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD2# ) (resid 118 and name HH2 ) 0.000 0.000 4.860
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 5.500
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD1# ) (resid 118 and name HH2 ) 0.000 0.000 4.860
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD1# ) (resid 60 and name HD# ) 0.000 0.000 4.860
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD1 ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD1 ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD2 ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HG ) (resid 50 and name HB1 ) 0.000 0.000 5.060
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.840
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 47 and name HB2 ) 0.000 0.000 5.500
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 27 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 5.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 34 and name HG2# ) (resid 35 and name HN ) 0.000 0.000 4.150
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 84 and name HA ) (resid 87 and name HG ) 0.000 0.000 4.120
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 3.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 103 and name HN ) 0.000 0.000 3.620
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 102 and name HD1# ) 0.000 0.000 4.550
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 113 and name HN ) 0.000 0.000 5.050
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 5.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB2 ) 0.000 0.000 5.290
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB2 ) 0.000 0.000 4.210
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 74 and name HA ) 0.000 0.000 4.090
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 74 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 132 and name HA ) (resid 135 and name HN ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 140 and name HA ) (resid 143 and name HN ) 0.000 0.000 4.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 141 and name HA ) (resid 144 and name HD1# ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 4.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 150 and name HN ) (resid 150 and name HG12 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 47 and name HB1 ) 0.000 0.000 5.500
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 47 and name HG ) 0.000 0.000 4.520
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HA ) (resid 98 and name HG2# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 5.280
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 99 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HG1 ) (resid 30 and name HN ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HG2 ) (resid 30 and name HN ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HG1 ) (resid 42 and name HD1# ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HG2 ) (resid 42 and name HD1# ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HA ) (resid 98 and name HG1# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HN ) (resid 98 and name HG1# ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG1# ) (resid 117 and name HN ) 0.000 0.000 5.280
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG1# ) (resid 99 and name HN ) 0.000 0.000 3.740
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG2 ) 0.000 0.000 4.940
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 5.210
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 59 and name HN ) (resid 59 and name HG ) 0.000 0.000 5.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HA ) (resid 90 and name HB ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 62 and name HB1 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HN ) (resid 133 and name HB1 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 99 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 3.310
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 99 and name HN ) (resid 99 and name HB ) 0.000 0.000 3.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 99 and name HB ) (resid 100 and name HN ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HN ) (resid 137 and name HG2 ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD1 ) 0.000 0.000 4.820
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 91 and name HB# ) (resid 95 and name HB1 ) 0.000 0.000 4.140
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD2 ) 0.000 0.000 4.820
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD2 ) 0.000 0.000 4.820
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB1 ) (resid 115 and name HB ) 0.000 0.000 4.860
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB2 ) (resid 115 and name HB ) 0.000 0.000 4.860
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 132 and name HB2 ) (resid 133 and name HN ) 0.000 0.000 4.280
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 31 and name HA ) (resid 34 and name HB ) 0.000 0.000 4.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HN ) (resid 135 and name HB1 ) 0.000 0.000 4.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HB1 ) (resid 136 and name HN ) 0.000 0.000 4.810
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HB2 ) (resid 136 and name HN ) 0.000 0.000 4.810
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 31 and name HA ) (resid 35 and name HN ) 0.000 0.000 4.980
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 134 and name HA ) (resid 134 and name HG1 ) 0.000 0.000 3.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG2# ) (resid 64 and name HN ) 0.000 0.000 4.770
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 63 and name HD1# ) 0.000 0.000 4.470
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG11 ) 0.000 0.000 3.730
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG12 ) (resid 117 and name HA ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HN ) (resid 104 and name HG1 ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HN ) (resid 104 and name HG2 ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HA ) (resid 137 and name HD2 ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HA ) (resid 137 and name HD1 ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HB ) (resid 76 and name HN ) 0.000 0.000 4.960
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 75 and name HB ) 0.000 0.000 4.310
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD2# ) (resid 78 and name HN ) 0.000 0.000 4.700
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 4.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 75 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 112 and name HA ) (resid 113 and name HG2# ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 20 and name HG1# ) (resid 114 and name HN ) 0.000 0.000 4.030
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 113 and name HN ) (resid 113 and name HG1# ) 0.000 0.000 3.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 112 and name HA ) (resid 113 and name HG1# ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 115 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 4.900
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 5.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 76 and name HA ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 41 and name HA ) (resid 42 and name HA ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 42 and name HG12 ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 3.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG12 ) 0.000 0.000 3.850
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 52 and name HB1 ) (resid 63 and name HD1# ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD1# ) 0.000 0.000 4.710
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD1# ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 34 and name HA ) (resid 34 and name HG2# ) 0.000 0.000 3.120
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 117 and name HE# ) (resid 119 and name HA ) 0.000 0.000 4.740
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HA ) (resid 119 and name HG2# ) 0.000 0.000 3.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB1 ) 0.000 0.000 5.290
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 150 and name HA ) (resid 150 and name HG2# ) 0.000 0.000 3.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 150 and name HG2# ) (resid 151 and name HA ) 0.000 0.000 3.930
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HD# ) (resid 150 and name HG2# ) 0.000 0.000 4.980
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 150 and name HN ) (resid 150 and name HG2# ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 150 and name HG2# ) (resid 151 and name HN ) 0.000 0.000 4.000
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 86 and name HB1 ) 0.000 0.000 4.610
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 87 and name HN ) 0.000 0.000 5.070
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 3.670
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 87 and name HD1# ) 0.000 0.000 4.180
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 47 and name HG ) (resid 50 and name HE# ) 0.000 0.000 5.110
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 115 and name HG2# ) (resid 116 and name HD# ) 0.000 0.000 4.740
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 4.480
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 79 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 168 and name HB ) (resid 169 and name HN ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HD1 ) (resid 30 and name HN ) 0.000 0.000 4.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HA ) (resid 33 and name HN ) 0.000 0.000 5.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HB1 ) (resid 30 and name HN ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HB2 ) (resid 30 and name HN ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HB ) (resid 110 and name HA ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HA ) (resid 17 and name HD1# ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HN ) (resid 17 and name HD1# ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD1# ) (resid 78 and name HN ) 0.000 0.000 4.700
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD1# ) (resid 18 and name HN ) 0.000 0.000 4.630
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HA ) (resid 31 and name HB ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HD# ) (resid 64 and name HG1# ) 0.000 0.000 4.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 81 and name HA ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HB ) (resid 145 and name HN ) 0.000 0.000 4.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 141 and name HA ) (resid 144 and name HB ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD1# ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 138 and name HN ) (resid 138 and name HD1# ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 138 and name HD1# ) (resid 139 and name HN ) 0.000 0.000 4.680
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD2# ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 138 and name HA ) (resid 138 and name HD2# ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 138 and name HD2# ) (resid 139 and name HN ) 0.000 0.000 4.680
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG1# ) (resid 115 and name HB ) 0.000 0.000 5.240
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 115 and name HB ) (resid 116 and name HN ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 115 and name HB ) 0.000 0.000 4.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 38 and name HG2 ) (resid 39 and name HN ) 0.000 0.000 5.060
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.470
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 74 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.420
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 102 and name HG2# ) 0.000 0.000 4.190
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 47 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG2# ) (resid 113 and name HN ) 0.000 0.000 4.820
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG2 ) 0.000 0.000 4.200
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HN ) (resid 42 and name HD1# ) 0.000 0.000 4.060
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HB1 ) (resid 42 and name HD1# ) 0.000 0.000 3.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 42 and name HD1# ) (resid 76 and name HA ) 0.000 0.000 4.870
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 42 and name HG2# ) 0.000 0.000 3.350
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 3.440
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 4.150
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 112 and name HB# ) (resid 113 and name HA ) 0.000 0.000 3.970
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HA ) (resid 112 and name HB# ) 0.000 0.000 3.930
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.480
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 121 and name HA ) (resid 122 and name HB# ) 0.000 0.000 5.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 146 and name HN ) (resid 146 and name HG2# ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 146 and name HB ) (resid 147 and name HN ) 0.000 0.000 4.210
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 146 and name HG2# ) (resid 147 and name HN ) 0.000 0.000 4.200
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 146 and name HA ) (resid 146 and name HG2# ) 0.000 0.000 3.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 146 and name HG2# ) (resid 147 and name HA ) 0.000 0.000 4.380
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 146 and name HG2# ) (resid 147 and name HD# ) 0.000 0.000 4.210
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 3.640
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 3.230
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 48 and name HA ) 0.000 0.000 3.770
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 4.050
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 165 and name HA ) (resid 165 and name HG2# ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 115 and name HG2# ) 0.000 0.000 4.970
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 114 and name HA ) (resid 114 and name HD2 ) 0.000 0.000 4.800
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 114 and name HA ) (resid 114 and name HD1 ) 0.000 0.000 4.800
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HG2 ) (resid 112 and name HN ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 64 and name HA ) (resid 117 and name HG1 ) 0.000 0.000 4.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 117 and name HG1 ) 0.000 0.000 5.140
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 117 and name HG1 ) (resid 118 and name HN ) 0.000 0.000 4.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG1 ) 0.000 0.000 4.940
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG1 ) 0.000 0.000 4.940
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB2 ) 0.000 0.000 4.340
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG12 ) 0.000 0.000 3.890
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG2# ) (resid 112 and name HA ) 0.000 0.000 4.940
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HN ) (resid 102 and name HG12 ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HA ) (resid 72 and name HA ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 105 and name HB2 ) 0.000 0.000 5.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 105 and name HB1 ) 0.000 0.000 5.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
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 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 4.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 89 and name HB# ) (resid 90 and name HA ) 0.000 0.000 4.600
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 89 and name HN ) (resid 89 and name HB# ) 0.000 0.000 3.120
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 87 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 88 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.800
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 46 and name HB ) (resid 103 and name HB ) 0.000 0.000 3.710
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 46 and name HB ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HA ) (resid 61 and name HA ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 134 and name HA ) (resid 134 and name HG2 ) 0.000 0.000 3.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 71 and name HB ) 0.000 0.000 4.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.740
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HN ) (resid 71 and name HB ) 0.000 0.000 4.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HB2 ) (resid 71 and name HB ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 52 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 74 and name HN ) (resid 74 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG2# ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 31 and name HA ) (resid 31 and name HG1# ) 0.000 0.000 3.630
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 31 and name HA ) (resid 31 and name HG2# ) 0.000 0.000 3.630
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 38 and name HG1 ) (resid 39 and name HN ) 0.000 0.000 5.060
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.690
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 118 and name HB1 ) (resid 119 and name HN ) 0.000 0.000 5.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 106 and name HN ) (resid 106 and name HB1 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 110 and name HN ) (resid 110 and name HG1 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HG1 ) (resid 111 and name HN ) 0.000 0.000 4.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HN ) (resid 110 and name HG2 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 4.230
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 51 and name HG1 ) (resid 52 and name HN ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HG2 ) (resid 52 and name HN ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 43 and name HA ) 0.000 0.000 3.660
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 74 and name HA ) 0.000 0.000 4.120
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 75 and name HA ) 0.000 0.000 4.300
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG1# ) (resid 45 and name HB# ) 0.000 0.000 4.230
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HB2 ) (resid 42 and name HD1# ) 0.000 0.000 3.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 32 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 32 and name HB ) (resid 32 and name HD1# ) 0.000 0.000 3.350
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 32 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 32 and name HD1# ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 26 and name HD# ) (resid 32 and name HD1# ) 0.000 0.000 4.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 4.830
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD22 ) 0.000 0.000 5.410
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD21 ) 0.000 0.000 5.410
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG11 ) 0.000 0.000 3.890
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB2 ) 0.000 0.000 3.600
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HG1 ) (resid 98 and name HN ) 0.000 0.000 5.120
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 74 and name HN ) (resid 74 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 126 and name HN ) (resid 126 and name HG2 ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 64 and name HA ) (resid 65 and name HD1 ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 64 and name HA ) (resid 64 and name HG1# ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 64 and name HB ) (resid 65 and name HD1 ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 64 and name HB ) (resid 65 and name HD2 ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HB ) (resid 144 and name HD1# ) 0.000 0.000 3.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 80 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 5.010
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 81 and name HA ) (resid 84 and name HB1 ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 81 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 81 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 104 and name HB1 ) (resid 104 and name HE ) 0.000 0.000 4.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HB2 ) (resid 96 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HB1 ) (resid 96 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 91 and name HB# ) (resid 95 and name HB2 ) 0.000 0.000 4.140
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD1# ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD2# ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD1# ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD2# ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 54 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 5.210
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 4.150
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 101 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.740
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 115 and name HA ) (resid 115 and name HG1 ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 115 and name HG2# ) (resid 115 and name HG1 ) 0.000 0.000 4.010
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 87 and name HN ) (resid 87 and name HD2# ) 0.000 0.000 4.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 165 and name HA ) (resid 165 and name HD1# ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 165 and name HB ) (resid 165 and name HD1# ) 0.000 0.000 3.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 72 and name HD2 ) 0.000 0.000 3.920
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 65 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 62 and name HB2 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 62 and name HB1 ) (resid 95 and name HE# ) 0.000 0.000 4.110
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 144 and name HA ) (resid 144 and name HG11 ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG11 ) 0.000 0.000 3.850
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HB1 ) (resid 148 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 141 and name HA ) (resid 144 and name HN ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HN ) (resid 63 and name HG11 ) 0.000 0.000 4.860
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HD22 ) (resid 39 and name HG2# ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB1 ) 0.000 0.000 5.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB1 ) 0.000 0.000 5.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 109 and name HN ) (resid 109 and name HB1 ) 0.000 0.000 3.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 109 and name HN ) (resid 109 and name HB2 ) 0.000 0.000 3.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 109 and name HB2 ) (resid 110 and name HN ) 0.000 0.000 3.800
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 109 and name HB1 ) (resid 110 and name HN ) 0.000 0.000 3.800
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 150 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 150 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 52 and name HB2 ) (resid 63 and name HD1# ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 150 and name HN ) (resid 150 and name HG11 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 149 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HD# ) (resid 150 and name HB ) 0.000 0.000 4.280
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HE# ) (resid 150 and name HD1# ) 0.000 0.000 4.660
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 32 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 4.900
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HD1# ) (resid 33 and name HN ) 0.000 0.000 4.640
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HG2 ) (resid 53 and name HD# ) 0.000 0.000 4.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HG1 ) (resid 53 and name HD# ) 0.000 0.000 4.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 144 and name HA ) (resid 144 and name HG12 ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.950
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 88 and name HA ) (resid 116 and name HE# ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 104 and name HA ) 0.000 0.000 4.060
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 33 and name HA ) 0.000 0.000 4.260
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 87 and name HD2# ) 0.000 0.000 4.180
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 4.090
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 90 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 3.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 90 and name HB ) (resid 91 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 85 and name HA ) (resid 85 and name HG2 ) 0.000 0.000 3.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 85 and name HA ) (resid 85 and name HG1 ) 0.000 0.000 3.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 146 and name HG2# ) (resid 147 and name HE# ) 0.000 0.000 4.940
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 117 and name HE# ) (resid 119 and name HG2# ) 0.000 0.000 4.480
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 87 and name HG ) (resid 88 and name HN ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 19 and name HD22 ) (resid 77 and name HE# ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 4.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 117 and name HE# ) 0.000 0.000 3.880
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 99 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 117 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.740
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HA ) (resid 117 and name HE# ) 0.000 0.000 4.630
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 65 and name HD2 ) (resid 117 and name HE# ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 117 and name HE# ) (resid 121 and name HE2 ) 0.000 0.000 3.920
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 65 and name HD1 ) (resid 117 and name HE# ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG1# ) (resid 117 and name HE# ) 0.000 0.000 3.070
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG2# ) (resid 117 and name HE# ) 0.000 0.000 3.070
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 123 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 126 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 118 and name HD1 ) (resid 126 and name HE# ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 122 and name HN ) (resid 126 and name HE# ) 0.000 0.000 4.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 121 and name HN ) (resid 126 and name HE# ) 0.000 0.000 5.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 19 and name HD21 ) (resid 111 and name HE# ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 111 and name HE# ) (resid 112 and name HN ) 0.000 0.000 4.030
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HD22 ) (resid 111 and name HE# ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 111 and name HE# ) 0.000 0.000 3.260
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 118 and name HE1 ) (resid 126 and name HE# ) 0.000 0.000 4.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 122 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 121 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 5.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 48 and name HA ) (resid 70 and name HB2 ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 48 and name HA ) (resid 70 and name HB1 ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 48 and name HA ) (resid 70 and name HA ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB2 ) (resid 63 and name HG2# ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 52 and name HA ) (resid 63 and name HA ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG11 ) (resid 117 and name HA ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HB1 ) (resid 111 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HN ) (resid 110 and name HB1 ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HB2 ) (resid 111 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 64 and name HA ) (resid 65 and name HD2 ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HB ) (resid 42 and name HD1# ) 0.000 0.000 3.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 80 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 5.010
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD2 ) (resid 130 and name HD1 ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 39 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 2.850
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 80 and name HG2# ) (resid 83 and name HN ) 0.000 0.000 4.940
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 5.240
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 65 and name HG2 ) 0.000 0.000 4.730
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 167 and name HB1 ) (resid 168 and name HN ) 0.000 0.000 5.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 167 and name HB2 ) (resid 168 and name HN ) 0.000 0.000 5.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG1# ) (resid 45 and name HN ) 0.000 0.000 4.760
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HB ) (resid 102 and name HD1# ) 0.000 0.000 2.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.790
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.790
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.630
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 28 and name HN ) (resid 29 and name HD1 ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HN ) (resid 29 and name HD2 ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HD1# ) (resid 120 and name HN ) 0.000 0.000 4.860
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 96 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 96 and name HB1 ) (resid 119 and name HD1# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 75 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HN ) (resid 83 and name HG2 ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HN ) (resid 83 and name HG1 ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 77 and name HG1 ) (resid 78 and name HN ) 0.000 0.000 4.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 77 and name HG2 ) (resid 78 and name HN ) 0.000 0.000 4.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG2 ) 0.000 0.000 4.940
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG1# ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 20 and name HA ) (resid 20 and name HG2# ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 98 and name HB ) (resid 99 and name HN ) 0.000 0.000 3.280
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HN ) (resid 17 and name HG ) 0.000 0.000 3.790
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HG2 ) (resid 111 and name HN ) 0.000 0.000 4.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 4.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HA ) (resid 32 and name HB ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.430
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HN ) (resid 110 and name HA ) 0.000 0.000 4.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HB ) (resid 104 and name HN ) 0.000 0.000 4.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HG1 ) (resid 112 and name HN ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HB2 ) (resid 112 and name HN ) 0.000 0.000 4.110
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 52 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 4.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.060
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 4.880
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HN ) (resid 110 and name HB2 ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 109 and name HA ) (resid 110 and name HN ) 0.000 0.000 2.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HN ) (resid 98 and name HG2# ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 172 and name HN ) (resid 173 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 171 and name HA ) (resid 172 and name HN ) 0.000 0.000 3.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 171 and name HB2 ) (resid 172 and name HN ) 0.000 0.000 4.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 171 and name HB1 ) (resid 172 and name HN ) 0.000 0.000 4.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 115 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 4.050
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 115 and name HG1 ) (resid 116 and name HN ) 0.000 0.000 4.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 116 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 2.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 80 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.890
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HB2 ) (resid 134 and name HN ) 0.000 0.000 3.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 134 and name HN ) (resid 135 and name HN ) 0.000 0.000 3.840
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 80 and name HB ) (resid 82 and name HN ) 0.000 0.000 4.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 80 and name HG2# ) (resid 82 and name HN ) 0.000 0.000 4.780
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 4.680
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 4.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 4.680
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HN ) (resid 84 and name HG ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 4.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 80 and name HN ) (resid 84 and name HN ) 0.000 0.000 5.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HN ) (resid 19 and name HD21 ) 0.000 0.000 5.270
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 158 and name HN ) (resid 158 and name HG1 ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 158 and name HN ) (resid 158 and name HG2 ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 150 and name HG2# ) (resid 154 and name HN ) 0.000 0.000 5.440
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 154 and name HN ) (resid 155 and name HN ) 0.000 0.000 3.740
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HN ) (resid 111 and name HN ) 0.000 0.000 3.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HA ) (resid 111 and name HN ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HB2 ) (resid 148 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HG2# ) (resid 148 and name HN ) 0.000 0.000 4.350
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 146 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.810
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 145 and name HA ) (resid 148 and name HN ) 0.000 0.000 4.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 148 and name HN ) (resid 149 and name HN ) 0.000 0.000 3.930
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG2# ) (resid 99 and name HN ) 0.000 0.000 3.740
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 3.750
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 155 and name HN ) (resid 156 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 32 and name HG2# ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 32 and name HG11 ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 34 and name HN ) (resid 34 and name HG1# ) 0.000 0.000 3.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 34 and name HN ) 0.000 0.000 5.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 105 and name HA ) (resid 107 and name HN ) 0.000 0.000 4.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HE ) (resid 107 and name HN ) 0.000 0.000 4.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 106 and name HN ) (resid 107 and name HN ) 0.000 0.000 3.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 105 and name HN ) (resid 106 and name HN ) 0.000 0.000 3.630
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 106 and name HN ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HE ) (resid 106 and name HN ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 85 and name HN ) (resid 85 and name HG1 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 152 and name HN ) (resid 153 and name HN ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 80 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 4.100
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HA ) (resid 81 and name HN ) 0.000 0.000 4.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.470
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.810
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 104 and name HA ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 102 and name HB ) 0.000 0.000 4.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 5.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 139 and name HN ) (resid 140 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HA ) (resid 139 and name HN ) 0.000 0.000 4.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HN ) (resid 115 and name HN ) 0.000 0.000 4.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 99 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 38 and name HB1 ) (resid 39 and name HN ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 38 and name HB2 ) (resid 39 and name HN ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.540
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HD22 ) (resid 39 and name HN ) 0.000 0.000 5.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HN ) (resid 102 and name HG11 ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HN ) (resid 112 and name HA ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HN ) (resid 102 and name HB ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HG ) (resid 38 and name HN ) 0.000 0.000 4.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 108 and name HN ) (resid 109 and name HN ) 0.000 0.000 3.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 160 and name HN ) (resid 161 and name HN ) 0.000 0.000 4.840
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.930
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 72 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 3.930
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 115 and name HA ) 0.000 0.000 5.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 5.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 113 and name HB ) 0.000 0.000 4.780
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.780
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HN ) (resid 47 and name HG ) 0.000 0.000 5.310
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 47 and name HN ) 0.000 0.000 5.240
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 4.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HN ) (resid 47 and name HD2# ) 0.000 0.000 4.780
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 130 and name HN ) (resid 131 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 117 and name HN ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HN ) (resid 117 and name HN ) 0.000 0.000 5.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HN ) (resid 135 and name HB2 ) 0.000 0.000 4.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HN ) (resid 136 and name HN ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 134 and name HG2 ) (resid 135 and name HN ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 125 and name HN ) (resid 126 and name HN ) 0.000 0.000 3.930
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 4.130
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 118 and name HE1 ) (resid 123 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 4.710
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HA ) (resid 119 and name HN ) 0.000 0.000 4.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 118 and name HZ3 ) (resid 119 and name HN ) 0.000 0.000 5.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 118 and name HB2 ) (resid 119 and name HN ) 0.000 0.000 5.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 5.500
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HN ) (resid 77 and name HA ) 0.000 0.000 5.310
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HA ) (resid 147 and name HN ) 0.000 0.000 5.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HN ) (resid 149 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.270
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 3.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 114 and name HA ) 0.000 0.000 4.310
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 100 and name HG1# ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 99 and name HN ) (resid 100 and name HN ) 0.000 0.000 4.960
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 99 and name HG2# ) (resid 100 and name HN ) 0.000 0.000 3.970
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 115 and name HN ) 0.000 0.000 5.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 79 and name HB ) 0.000 0.000 4.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 4.130
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.130
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 5.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HD# ) (resid 96 and name HN ) 0.000 0.000 4.990
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 119 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 112 and name HA ) (resid 113 and name HN ) 0.000 0.000 3.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 113 and name HN ) (resid 113 and name HG2# ) 0.000 0.000 3.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 53 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.320
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 52 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 4.200
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HD# ) (resid 62 and name HN ) 0.000 0.000 5.500
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HA ) (resid 62 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD2# ) (resid 62 and name HN ) 0.000 0.000 5.500
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HD# ) (resid 128 and name HN ) 0.000 0.000 3.980
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 128 and name HN ) (resid 129 and name HN ) 0.000 0.000 4.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HN ) (resid 128 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HA ) (resid 128 and name HN ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.110
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG1# ) (resid 101 and name HN ) 0.000 0.000 3.960
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG2# ) (resid 101 and name HN ) 0.000 0.000 3.960
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 101 and name HN ) (resid 112 and name HA ) 0.000 0.000 5.330
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HN ) (resid 63 and name HG12 ) 0.000 0.000 4.860
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 63 and name HN ) (resid 95 and name HE# ) 0.000 0.000 5.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 63 and name HN ) (resid 118 and name HN ) 0.000 0.000 4.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 138 and name HN ) (resid 138 and name HD2# ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 137 and name HN ) (resid 138 and name HN ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HA ) (resid 138 and name HN ) 0.000 0.000 4.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 138 and name HN ) (resid 139 and name HN ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 34 and name HB ) (resid 35 and name HN ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HN ) (resid 36 and name HG ) 0.000 0.000 5.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 94 and name HB2 ) (resid 95 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.940
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 27 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.940
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 97 and name HG2 ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.470
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 97 and name HG1 ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 116 and name HE# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 97 and name HN ) 0.000 0.000 5.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 116 and name HD# ) 0.000 0.000 5.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 117 and name HG2 ) (resid 118 and name HN ) 0.000 0.000 4.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HN ) (resid 144 and name HB ) 0.000 0.000 3.840
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HN ) (resid 145 and name HN ) 0.000 0.000 4.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 123 and name HA ) (resid 125 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 125 and name HN ) (resid 125 and name HB2 ) 0.000 0.000 3.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 88 and name HN ) (resid 88 and name HB1 ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 88 and name HN ) (resid 88 and name HB2 ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.500
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG2# ) (resid 103 and name HN ) 0.000 0.000 3.870
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 103 and name HN ) 0.000 0.000 4.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HB ) (resid 103 and name HN ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 88 and name HB1 ) (resid 89 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 88 and name HN ) (resid 89 and name HN ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 88 and name HB2 ) (resid 89 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 136 and name HN ) (resid 137 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HA ) (resid 90 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 4.020
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 90 and name HN ) (resid 90 and name HG1# ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG2# ) (resid 23 and name HN ) 0.000 0.000 5.240
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG1# ) (resid 23 and name HN ) 0.000 0.000 5.240
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 4.630
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 49 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HN ) (resid 36 and name HG ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HG2# ) (resid 114 and name HN ) 0.000 0.000 4.030
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HA ) (resid 114 and name HN ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 113 and name HB ) (resid 114 and name HN ) 0.000 0.000 3.810
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.240
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 94 and name HN ) (resid 95 and name HD# ) 0.000 0.000 5.060
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 94 and name HN ) (resid 94 and name HG2 ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.850
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.100
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 143 and name HN ) (resid 143 and name HD# ) 0.000 0.000 4.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 142 and name HN ) (resid 143 and name HN ) 0.000 0.000 4.110
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HA ) (resid 66 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG2# ) (resid 26 and name HN ) 0.000 0.000 5.130
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 4.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 4.300
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 4.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HN ) (resid 133 and name HG1 ) 0.000 0.000 3.790
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HN ) (resid 134 and name HN ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 132 and name HB1 ) (resid 133 and name HN ) 0.000 0.000 4.280
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HN ) (resid 133 and name HB2 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 132 and name HD# ) (resid 133 and name HN ) 0.000 0.000 4.560
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HN ) (resid 135 and name HN ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 149 and name HN ) (resid 150 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 146 and name HN ) (resid 147 and name HN ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HA ) (resid 146 and name HN ) 0.000 0.000 5.430
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 4.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.320
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 118 and name HA ) (resid 120 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG12 ) (resid 43 and name HN ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 74 and name HA ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.270
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.470
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 31 and name HN ) (resid 31 and name HG2# ) 0.000 0.000 4.270
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 31 and name HN ) (resid 31 and name HG1# ) 0.000 0.000 4.270
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 28 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 4.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 31 and name HN ) (resid 32 and name HB ) 0.000 0.000 4.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 53 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 53 and name HN ) (resid 64 and name HN ) 0.000 0.000 5.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 77 and name HA ) (resid 79 and name HN ) 0.000 0.000 4.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 22 and name HN ) 0.000 0.000 4.650
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 3.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 22 and name HN ) (resid 75 and name HA ) 0.000 0.000 5.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HD1 ) (resid 136 and name HN ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 90 and name HN ) (resid 92 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.860
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 92 and name HN ) (resid 93 and name HN ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 89 and name HB# ) (resid 92 and name HN ) 0.000 0.000 5.060
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD2 ) (resid 130 and name HE1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD1 ) (resid 130 and name HE1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 30 and name HA ) (resid 33 and name HD21 ) 0.000 0.000 4.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HD21 ) (resid 39 and name HG2# ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 30 and name HA ) (resid 33 and name HD22 ) 0.000 0.000 4.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HB2 ) (resid 104 and name HE ) 0.000 0.000 4.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HG ) (resid 50 and name HN ) 0.000 0.000 4.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 5.150
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 5.150
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 150 and name HG2# ) (resid 153 and name HN ) 0.000 0.000 5.270
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG1# ) (resid 26 and name HN ) 0.000 0.000 5.130
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.160
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 73 and name HN ) 0.000 0.000 5.100
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 120 and name HB2 ) (resid 121 and name HN ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 107 and name HN ) (resid 107 and name HD21 ) 0.000 0.000 5.240
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 107 and name HN ) (resid 107 and name HD22 ) 0.000 0.000 5.240
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 107 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 63 and name HA ) 0.000 0.000 5.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD2# ) (resid 71 and name HN ) 0.000 0.000 5.460
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HN ) (resid 47 and name HD1# ) 0.000 0.000 4.780
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 4.830
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 106 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 5.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HN ) (resid 88 and name HN ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 4.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 91 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 4.680
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 99 and name HN ) (resid 99 and name HG2# ) 0.000 0.000 3.850
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 140 and name HN ) (resid 141 and name HN ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 116 and name HN ) (resid 116 and name HD# ) 0.000 0.000 4.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 168 and name HN ) (resid 169 and name HN ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 73 and name HN ) 0.000 0.000 4.520
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 127 and name HD# ) (resid 128 and name HN ) 0.000 0.000 4.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 114 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 114 and name HN ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 114 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HB ) (resid 115 and name HN ) 0.000 0.000 5.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 74 and name HN ) 0.000 0.000 4.630
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HN ) (resid 116 and name HA ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 78 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HN ) (resid 19 and name HD22 ) 0.000 0.000 5.270
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HB ) (resid 21 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 152 and name HN ) (resid 152 and name HG1 ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 141 and name HN ) (resid 142 and name HN ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HN ) (resid 144 and name HD1# ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 5.240
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 119 and name HG2# ) (resid 121 and name HN ) 0.000 0.000 5.270
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 120 and name HB1 ) (resid 121 and name HN ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HA ) (resid 136 and name HN ) 0.000 0.000 4.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 146 and name HA ) (resid 149 and name HN ) 0.000 0.000 4.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HA ) (resid 150 and name HN ) 0.000 0.000 4.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 5.500
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.810
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HE3 ) (resid 139 and name HN ) 0.000 0.000 4.930
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 94 and name HB1 ) (resid 95 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 106 and name HN ) (resid 106 and name HB2 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
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 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HG2# ) (resid 145 and name HN ) 0.000 0.000 3.800
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HD1# ) (resid 145 and name HN ) 0.000 0.000 5.280
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 146 and name HG2# ) (resid 149 and name HN ) 0.000 0.000 5.030
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 149 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 59 and name HN ) (resid 59 and name HD2# ) 0.000 0.000 5.210
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 5.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 114 and name HN ) 0.000 0.000 5.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HB1 ) (resid 134 and name HN ) 0.000 0.000 3.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 134 and name HG1 ) (resid 135 and name HN ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HA ) (resid 117 and name HN ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 105 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 104 and name HN ) 0.000 0.000 4.330
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 4.760
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 126 and name HN ) (resid 126 and name HG1 ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.560
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 89 and name HA ) (resid 92 and name HN ) 0.000 0.000 4.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 77 and name HN ) (resid 77 and name HG1 ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 125 and name HN ) (resid 125 and name HB1 ) 0.000 0.000 3.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 52 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 52 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.470
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 168 and name HN ) (resid 168 and name HB ) 0.000 0.000 4.060
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 65 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HD22 ) (resid 39 and name HB ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HD21 ) (resid 39 and name HB ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB2 ) 0.000 0.000 5.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB2 ) 0.000 0.000 5.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 41 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 45 and name HN ) 0.000 0.000 5.380
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HD22 ) (resid 90 and name HB ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HD21 ) (resid 90 and name HB ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 4.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 19 and name HD21 ) (resid 77 and name HE# ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 47 and name HN ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HN ) (resid 111 and name HN ) 0.000 0.000 4.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 39 and name HN ) (resid 40 and name HD1 ) 0.000 0.000 5.310
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 39 and name HN ) (resid 40 and name HD2 ) 0.000 0.000 5.310
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HD21 ) (resid 39 and name HN ) 0.000 0.000 5.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 5.010
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 73 and name HN ) 0.000 0.000 4.490
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HN ) (resid 137 and name HG1 ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 66 and name HG ) (resid 69 and name HN ) 0.000 0.000 4.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 66 and name HG ) (resid 68 and name HN ) 0.000 0.000 4.890
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 106 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 5.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 104 and name HN ) 0.000 0.000 3.850
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 4.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.780
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HN ) (resid 113 and name HN ) 0.000 0.000 4.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 107 and name HN ) (resid 108 and name HN ) 0.000 0.000 3.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HN ) (resid 17 and name HD2# ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD2# ) 0.000 0.000 4.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 72 and name HE1 ) 0.000 0.000 3.410
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 91 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.140
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 4.650
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 95 and name HD# ) (resid 118 and name HA ) 0.000 0.000 4.720
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.230
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 62 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.890
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HD# ) (resid 116 and name HA ) 0.000 0.000 4.820
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 91 and name HA ) (resid 95 and name HD# ) 0.000 0.000 5.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 116 and name HA ) (resid 116 and name HD# ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HB1 ) (resid 116 and name HD# ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 91 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.850
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HB2 ) (resid 116 and name HD# ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 115 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 143 and name HA ) (resid 143 and name HD# ) 0.000 0.000 4.740
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 127 and name HA ) (resid 127 and name HD# ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 53 and name HN ) (resid 53 and name HD# ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 132 and name HA ) (resid 132 and name HD# ) 0.000 0.000 3.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 132 and name HN ) (resid 132 and name HD# ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 50 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.860
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 47 and name HG ) (resid 50 and name HD# ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD1# ) (resid 50 and name HD# ) 0.000 0.000 3.930
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 50 and name HA ) (resid 50 and name HD# ) 0.000 0.000 4.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 147 and name HD# ) (resid 150 and name HD1# ) 0.000 0.000 3.370
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 65 and name HA ) 0.000 0.000 4.470
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 26 and name HA ) (resid 26 and name HD# ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD1 ) (resid 130 and name HD1 ) 0.000 0.000 4.390
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 130 and name HD1 ) (resid 131 and name HN ) 0.000 0.000 4.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HA ) (resid 135 and name HD1 ) 0.000 0.000 4.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 130 and name HZ3 ) (resid 132 and name HD# ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 167 and name HA ) (resid 167 and name HD2 ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 71 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 72 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HA ) (resid 135 and name HE3 ) 0.000 0.000 3.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HE3 ) (resid 138 and name HG ) 0.000 0.000 4.630
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 18 and name HD2 ) 0.000 0.000 4.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HA ) (resid 18 and name HD2 ) 0.000 0.000 4.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG2# ) 0.000 0.000 4.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 80 and name HA ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD2# ) 0.000 0.000 4.710
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 62 and name HB2 ) (resid 95 and name HE# ) 0.000 0.000 4.110
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HE# ) (resid 118 and name HZ3 ) 0.000 0.000 3.700
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 23 and name HE# ) (resid 95 and name HE# ) 0.000 0.000 4.900
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 91 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.720
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 87 and name HD2# ) (resid 116 and name HE# ) 0.000 0.000 4.270
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 88 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 23 and name HE# ) (resid 62 and name HA ) 0.000 0.000 4.870
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD2# ) (resid 50 and name HD# ) 0.000 0.000 3.930
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 118 and name HD1 ) (resid 121 and name HA ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 95 and name HE# ) (resid 118 and name HN ) 0.000 0.000 4.990
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HD# ) (resid 64 and name HN ) 0.000 0.000 4.600
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 116 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.980
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 71 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 4.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HD# ) (resid 32 and name HA ) 0.000 0.000 4.290
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.740
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 53 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.560
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 147 and name HN ) (resid 147 and name HD# ) 0.000 0.000 4.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 147 and name HD# ) (resid 148 and name HN ) 0.000 0.000 5.140
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG1# ) 0.000 0.000 4.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 115 and name HB ) 0.000 0.000 4.200
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HE# ) (resid 128 and name HN ) 0.000 0.000 4.790
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD1# ) (resid 50 and name HE# ) 0.000 0.000 4.620
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD2# ) (resid 60 and name HD# ) 0.000 0.000 4.860
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HN ) (resid 95 and name HD# ) 0.000 0.000 4.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 65 and name HG1 ) 0.000 0.000 4.730
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 45 and name HB# ) 0.000 0.000 3.970
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 4.090
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.610
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 130 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 115 and name HG1 ) (resid 116 and name HD# ) 0.000 0.000 4.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 22 and name HB ) (resid 26 and name HD# ) 0.000 0.000 4.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 4.210
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 59 and name HG ) (resid 60 and name HD# ) 0.000 0.000 4.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HE# ) (resid 150 and name HB ) 0.000 0.000 4.310
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 143 and name HD# ) (resid 144 and name HD1# ) 0.000 0.000 4.660
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 88 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 26 and name HD# ) (resid 35 and name HE# ) 0.000 0.000 4.150
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 147 and name HE# ) (resid 150 and name HG2# ) 0.000 0.000 3.470
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 26 and name HE# ) (resid 35 and name HE# ) 0.000 0.000 3.900
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 26 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 4.390
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 18 and name HE1 ) (resid 81 and name HA ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 100 and name HB ) 0.000 0.000 4.280
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 116 and name HD# ) (resid 117 and name HN ) 0.000 0.000 4.680
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 5.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 8 and name HB# ) (resid 8 and name HG ) 0.000 0.000 2.410
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 9 and name HB# ) (resid 9 and name HG# ) 0.000 0.000 2.240
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 4.260
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 15 and name HN ) (resid 15 and name HD# ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 15 and name HN ) (resid 16 and name HB# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 15 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 15 and name HA ) (resid 15 and name HD# ) 0.000 0.000 2.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 15 and name HD# ) (resid 16 and name HN ) 0.000 0.000 4.600
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 3.630
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 16 and name HA ) (resid 16 and name HG# ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.270
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 3.970
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 17 and name HN ) (resid 17 and name HD# ) 0.000 0.000 3.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 2.630
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 4.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.700
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HB# ) (resid 78 and name HA# ) 0.000 0.000 3.540
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD# ) (resid 18 and name HN ) 0.000 0.000 3.360
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.130
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD# ) (resid 78 and name HA# ) 0.000 0.000 3.150
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD# ) (resid 79 and name HN ) 0.000 0.000 4.850
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD# ) (resid 80 and name HA ) 0.000 0.000 3.190
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD# ) (resid 80 and name HG2# ) 0.000 0.000 2.940
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 17 and name HD# ) (resid 81 and name HN ) 0.000 0.000 3.940
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 78 and name HA# ) 0.000 0.000 5.140
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 18 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 18 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 3.450
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 3.980
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.710
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HB# ) (resid 79 and name HB ) 0.000 0.000 4.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 18 and name HB# ) (resid 79 and name HG# ) 0.000 0.000 3.940
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 18 and name HB# ) (resid 84 and name HD# ) 0.000 0.000 3.760
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG# ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 84 and name HB# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD# ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 18 and name HE1 ) (resid 114 and name HE# ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 19 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 19 and name HA ) (resid 20 and name HG# ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 19 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 19 and name HA ) (resid 76 and name HB# ) 0.000 0.000 5.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 4.260
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.110
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 19 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 3.260
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 19 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.740
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 19 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.230
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 19 and name HD2# ) (resid 77 and name HB# ) 0.000 0.000 4.510
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 19 and name HD2# ) (resid 111 and name HE# ) 0.000 0.000 3.270
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 19 and name HD2# ) (resid 113 and name HG# ) 0.000 0.000 4.290
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 20 and name HN ) (resid 20 and name HG# ) 0.000 0.000 4.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 20 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 20 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 20 and name HA ) (resid 20 and name HG# ) 0.000 0.000 3.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 20 and name HA ) (resid 114 and name HB# ) 0.000 0.000 4.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 3.560
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HG# ) (resid 21 and name HA ) 0.000 0.000 4.090
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HG# ) (resid 114 and name HA ) 0.000 0.000 4.440
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 20 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 3.840
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 20 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 3.890
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 20 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 3.650
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 100 and name HG# ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HN ) (resid 114 and name HB# ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 21 and name HA ) (resid 22 and name HG# ) 0.000 0.000 4.150
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.610
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.150
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB# ) (resid 115 and name HB ) 0.000 0.000 4.080
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 21 and name HB# ) (resid 115 and name HG2# ) 0.000 0.000 4.760
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 47 and name HB# ) 0.000 0.000 4.810
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 4.150
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 3.500
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HD# ) (resid 113 and name HG# ) 0.000 0.000 3.810
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 47 and name HD# ) 0.000 0.000 3.770
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 3.490
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 21 and name HE# ) (resid 73 and name HA# ) 0.000 0.000 4.550
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 22 and name HN ) (resid 22 and name HG# ) 0.000 0.000 3.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 22 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 22 and name HB ) (resid 26 and name HB# ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 23 and name HN ) 0.000 0.000 4.060
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 23 and name HE# ) 0.000 0.000 5.220
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 26 and name HN ) 0.000 0.000 4.340
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 26 and name HB# ) 0.000 0.000 3.330
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 26 and name HD# ) 0.000 0.000 3.290
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 27 and name HN ) 0.000 0.000 3.980
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 27 and name HA ) 0.000 0.000 3.570
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 27 and name HB# ) 0.000 0.000 4.500
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 27 and name HG# ) 0.000 0.000 4.440
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 28 and name HN ) 0.000 0.000 5.440
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 74 and name HN ) 0.000 0.000 4.160
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 74 and name HB# ) 0.000 0.000 3.720
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 75 and name HA ) 0.000 0.000 4.680
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 22 and name HG# ) (resid 76 and name HN ) 0.000 0.000 5.160
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 23 and name HN ) (resid 26 and name HB# ) 0.000 0.000 5.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 23 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.710
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 26 and name HA ) (resid 31 and name HG# ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 26 and name HA ) (resid 32 and name HG1# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 4.390
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 26 and name HB# ) (resid 32 and name HD1# ) 0.000 0.000 4.150
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 26 and name HD# ) (resid 31 and name HG# ) 0.000 0.000 3.540
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 26 and name HD# ) (resid 35 and name HG# ) 0.000 0.000 4.440
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 26 and name HD# ) (resid 87 and name HD# ) 0.000 0.000 4.170
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 26 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.690
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 26 and name HE# ) (resid 35 and name HG# ) 0.000 0.000 4.390
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 26 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 4.050
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 26 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.600
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 27 and name HN ) (resid 27 and name HG# ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 27 and name HN ) (resid 27 and name HE2# ) 0.000 0.000 4.890
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 27 and name HN ) (resid 28 and name HB# ) 0.000 0.000 4.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 27 and name HA ) (resid 74 and name HB# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 27 and name HB# ) (resid 27 and name HE2# ) 0.000 0.000 4.620
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.960
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 28 and name HB# ) (resid 31 and name HN ) 0.000 0.000 4.250
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HB# ) (resid 31 and name HB ) 0.000 0.000 4.870
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 28 and name HB# ) (resid 31 and name HG# ) 0.000 0.000 3.840
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 3.770
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HB# ) (resid 32 and name HN ) 0.000 0.000 4.570
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HB# ) (resid 39 and name HG2# ) 0.000 0.000 3.700
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HB# ) (resid 42 and name HD1# ) 0.000 0.000 3.090
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HG# ) (resid 30 and name HN ) 0.000 0.000 3.660
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HG# ) (resid 33 and name HD2# ) 0.000 0.000 5.180
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 29 and name HG# ) (resid 39 and name HG2# ) 0.000 0.000 3.610
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HG# ) (resid 42 and name HD1# ) 0.000 0.000 3.710
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HD# ) (resid 30 and name HN ) 0.000 0.000 4.040
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 29 and name HD# ) (resid 42 and name HG2# ) 0.000 0.000 4.750
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 29 and name HD# ) (resid 42 and name HD1# ) 0.000 0.000 4.100
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 30 and name HA ) (resid 33 and name HD2# ) 0.000 0.000 3.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 31 and name HA ) (resid 31 and name HG# ) 0.000 0.000 3.120
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 31 and name HA ) (resid 34 and name HG# ) 0.000 0.000 3.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 4.130
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 31 and name HG# ) (resid 32 and name HB ) 0.000 0.000 4.660
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 32 and name HG1# ) 0.000 0.000 3.560
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 32 and name HB ) (resid 33 and name HD2# ) 0.000 0.000 5.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 32 and name HG1# ) 0.000 0.000 3.370
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD2# ) 0.000 0.000 4.630
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 40 and name HG# ) 0.000 0.000 3.770
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.190
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 32 and name HD1# ) (resid 35 and name HG# ) 0.000 0.000 4.290
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 33 and name HN ) (resid 33 and name HD2# ) 0.000 0.000 4.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 33 and name HN ) (resid 34 and name HG# ) 0.000 0.000 4.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 3.780
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 33 and name HB# ) (resid 34 and name HG# ) 0.000 0.000 3.580
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 33 and name HD2# ) (resid 39 and name HB ) 0.000 0.000 4.780
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 34 and name HN ) (resid 34 and name HG# ) 0.000 0.000 3.120
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 34 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 34 and name HG# ) (resid 35 and name HA ) 0.000 0.000 4.490
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 3.840
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 35 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.380
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 35 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 3.670
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 35 and name HG# ) (resid 35 and name HE# ) 0.000 0.000 3.460
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 4.900
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 35 and name HG# ) (resid 86 and name HD2# ) 0.000 0.000 5.180
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 35 and name HG# ) (resid 87 and name HD# ) 0.000 0.000 4.060
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 35 and name HG# ) (resid 90 and name HG# ) 0.000 0.000 3.000
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG1# ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG2# ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 86 and name HB# ) 0.000 0.000 3.950
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 3.570
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 35 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.180
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 4.210
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 36 and name HA ) (resid 36 and name HD# ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.020
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.970
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HD# ) (resid 37 and name HN ) 0.000 0.000 4.680
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HD# ) (resid 38 and name HN ) 0.000 0.000 4.180
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 36 and name HD# ) (resid 40 and name HD# ) 0.000 0.000 3.370
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 36 and name HD# ) (resid 86 and name HD2# ) 0.000 0.000 4.490
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.840
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 38 and name HN ) (resid 38 and name HD# ) 0.000 0.000 5.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 3.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 38 and name HD# ) (resid 39 and name HN ) 0.000 0.000 4.690
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 39 and name HN ) (resid 40 and name HD# ) 0.000 0.000 4.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.320
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.370
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.470
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 40 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.970
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 40 and name HG# ) (resid 79 and name HG# ) 0.000 0.000 3.080
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 41 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 2.280
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 3.490
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HN ) (resid 42 and name HG1# ) 0.000 0.000 3.840
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 43 and name HG# ) 0.000 0.000 4.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 42 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 42 and name HG1# ) 0.000 0.000 3.240
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB# ) 0.000 0.000 3.410
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 4.020
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 4.150
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 42 and name HG1# ) (resid 76 and name HA ) 0.000 0.000 4.970
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 3.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 43 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 3.630
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 4.430
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 44 and name HB# ) 0.000 0.000 3.310
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 45 and name HN ) 0.000 0.000 3.870
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 45 and name HA ) 0.000 0.000 5.290
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 45 and name HB# ) 0.000 0.000 3.230
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 75 and name HN ) 0.000 0.000 4.490
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 104 and name HA ) 0.000 0.000 4.260
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 104 and name HG# ) 0.000 0.000 4.520
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 104 and name HD# ) 0.000 0.000 4.310
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 104 and name HE ) 0.000 0.000 3.910
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 43 and name HG# ) (resid 106 and name HN ) 0.000 0.000 5.250
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 44 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.810
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 44 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.710
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 44 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 3.130
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 45 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 45 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 105 and name HB# ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 45 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 2.920
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 45 and name HB# ) (resid 105 and name HG# ) 0.000 0.000 4.080
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.780
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 46 and name HN ) (resid 105 and name HG# ) 0.000 0.000 4.120
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 47 and name HB# ) 0.000 0.000 4.920
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 48 and name HB# ) 0.000 0.000 3.890
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 48 and name HD# ) 0.000 0.000 3.920
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 70 and name HB# ) 0.000 0.000 3.350
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 46 and name HG2# ) (resid 70 and name HG# ) 0.000 0.000 3.290
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 47 and name HA ) (resid 47 and name HD# ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 47 and name HA ) (resid 48 and name HG# ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HA ) (resid 48 and name HD# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.920
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HB# ) (resid 71 and name HB ) 0.000 0.000 3.780
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.200
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 47 and name HG ) (resid 50 and name HB# ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 48 and name HB# ) 0.000 0.000 4.700
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 48 and name HG# ) 0.000 0.000 4.110
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 48 and name HD# ) 0.000 0.000 3.370
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 50 and name HN ) 0.000 0.000 4.930
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 50 and name HB# ) 0.000 0.000 3.820
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 50 and name HD# ) 0.000 0.000 3.430
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 50 and name HE# ) 0.000 0.000 3.770
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 51 and name HN ) 0.000 0.000 5.150
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.350
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 71 and name HN ) 0.000 0.000 4.420
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.180
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 3.250
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 100 and name HA ) 0.000 0.000 4.110
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 100 and name HB ) 0.000 0.000 3.370
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 100 and name HG# ) 0.000 0.000 2.790
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 101 and name HN ) 0.000 0.000 3.950
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 103 and name HN ) 0.000 0.000 5.440
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 115 and name HB ) 0.000 0.000 5.230
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 47 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 3.660
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 48 and name HA ) (resid 49 and name HA# ) 0.000 0.000 4.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 3.650
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 48 and name HG# ) (resid 102 and name HG2# ) 0.000 0.000 5.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 48 and name HG# ) (resid 103 and name HG# ) 0.000 0.000 3.330
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 48 and name HD# ) (resid 103 and name HN ) 0.000 0.000 4.990
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 48 and name HD# ) (resid 103 and name HG# ) 0.000 0.000 3.830
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 49 and name HN ) (resid 70 and name HB# ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 50 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 3.920
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB# ) (resid 63 and name HB ) 0.000 0.000 5.320
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB# ) (resid 63 and name HG2# ) 0.000 0.000 4.220
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 4.670
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB# ) (resid 66 and name HN ) 0.000 0.000 5.000
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 50 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.600
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 65 and name HG# ) 0.000 0.000 3.890
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 65 and name HD# ) 0.000 0.000 4.390
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 98 and name HG# ) 0.000 0.000 4.530
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 100 and name HG# ) 0.000 0.000 3.620
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 117 and name HB# ) 0.000 0.000 3.990
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 50 and name HE# ) (resid 117 and name HG# ) 0.000 0.000 4.420
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HA ) (resid 71 and name HG# ) 0.000 0.000 3.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 51 and name HB# ) (resid 51 and name HE2# ) 0.000 0.000 4.220
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 3.850
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 51 and name HB# ) (resid 53 and name HD# ) 0.000 0.000 3.940
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HB# ) (resid 53 and name HE# ) 0.000 0.000 4.560
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HB# ) (resid 64 and name HG# ) 0.000 0.000 4.360
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 51 and name HB# ) (resid 66 and name HB# ) 0.000 0.000 3.360
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.850
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 51 and name HG# ) (resid 53 and name HD# ) 0.000 0.000 3.860
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.580
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 51 and name HG# ) (resid 71 and name HG# ) 0.000 0.000 3.860
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 52 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.430
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 52 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 3.680
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 52 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 4.510
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 53 and name HN ) (resid 64 and name HG# ) 0.000 0.000 5.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 53 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 4.300
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 53 and name HD# ) (resid 64 and name HG# ) 0.000 0.000 3.030
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 53 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 4.040
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 53 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.850
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 53 and name HE# ) (resid 64 and name HG# ) 0.000 0.000 3.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 54 and name HN ) (resid 54 and name HD# ) 0.000 0.000 4.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 54 and name HB# ) (resid 54 and name HD# ) 0.000 0.000 2.940
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 54 and name HB# ) (resid 130 and name HN ) 0.000 0.000 5.100
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HB# ) (resid 130 and name HA ) 0.000 0.000 5.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HB# ) (resid 130 and name HB# ) 0.000 0.000 4.460
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 54 and name HB# ) (resid 130 and name HD1 ) 0.000 0.000 3.210
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HG# ) (resid 130 and name HA ) 0.000 0.000 3.760
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HG# ) (resid 130 and name HB# ) 0.000 0.000 4.260
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 54 and name HG# ) (resid 130 and name HD1 ) 0.000 0.000 4.120
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD# ) (resid 128 and name HA# ) 0.000 0.000 4.410
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD# ) (resid 129 and name HN ) 0.000 0.000 4.470
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD# ) (resid 129 and name HA ) 0.000 0.000 5.150
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD# ) (resid 130 and name HA ) 0.000 0.000 5.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD# ) (resid 130 and name HD1 ) 0.000 0.000 3.620
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 54 and name HD# ) (resid 130 and name HE1 ) 0.000 0.000 4.740
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 58 and name HN ) (resid 59 and name HD# ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.310
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 58 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 3.680
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 58 and name HD# ) (resid 59 and name HD# ) 0.000 0.000 3.580
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 59 and name HN ) (resid 59 and name HD# ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 3.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 59 and name HB# ) (resid 118 and name HZ2 ) 0.000 0.000 4.970
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HB# ) (resid 126 and name HB# ) 0.000 0.000 4.280
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 60 and name HN ) 0.000 0.000 4.190
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 60 and name HB# ) 0.000 0.000 4.990
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 60 and name HD# ) 0.000 0.000 4.030
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 62 and name HB# ) 0.000 0.000 4.270
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 95 and name HE# ) 0.000 0.000 4.650
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 118 and name HE1 ) 0.000 0.000 4.830
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.660
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ2 ) 0.000 0.000 3.510
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 118 and name HH2 ) 0.000 0.000 3.860
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 123 and name HB# ) 0.000 0.000 4.920
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 125 and name HN ) 0.000 0.000 5.440
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 125 and name HB# ) 0.000 0.000 4.340
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.140
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 3.750
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.540
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 59 and name HD# ) (resid 126 and name HE# ) 0.000 0.000 4.850
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.470
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 60 and name HN ) (resid 126 and name HB# ) 0.000 0.000 5.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 4.250
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 62 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 3.580
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 62 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.570
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG2# ) (resid 64 and name HG# ) 0.000 0.000 4.830
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG2# ) (resid 71 and name HG# ) 0.000 0.000 4.390
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG2# ) (resid 117 and name HB# ) 0.000 0.000 4.070
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 63 and name HG1# ) (resid 117 and name HA ) 0.000 0.000 4.400
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 63 and name HD1# ) (resid 71 and name HG# ) 0.000 0.000 3.680
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 3.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 64 and name HA ) (resid 117 and name HG# ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 64 and name HB ) (resid 65 and name HD# ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 64 and name HG# ) (resid 65 and name HG# ) 0.000 0.000 3.930
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 64 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 3.570
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 64 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.870
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 64 and name HG# ) (resid 118 and name HN ) 0.000 0.000 4.140
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 64 and name HG# ) (resid 118 and name HB# ) 0.000 0.000 3.250
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 64 and name HG# ) (resid 118 and name HD1 ) 0.000 0.000 4.240
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 64 and name HG# ) (resid 126 and name HE# ) 0.000 0.000 3.480
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 65 and name HG# ) (resid 121 and name HE# ) 0.000 0.000 2.990
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 65 and name HD# ) (resid 117 and name HE# ) 0.000 0.000 4.240
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 66 and name HB# ) (resid 69 and name HN ) 0.000 0.000 4.020
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 67 and name HA ) (resid 67 and name HG# ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 3.770
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 68 and name HA ) (resid 68 and name HG# ) 0.000 0.000 3.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 3.870
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 68 and name HA ) (resid 69 and name HA# ) 0.000 0.000 4.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 68 and name HB# ) (resid 68 and name HE# ) 0.000 0.000 3.030
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 68 and name HB# ) (resid 69 and name HA# ) 0.000 0.000 4.260
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 68 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 2.180
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 68 and name HD# ) (resid 68 and name HE# ) 0.000 0.000 2.180
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 69 and name HA# ) (resid 70 and name HN ) 0.000 0.000 2.980
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 70 and name HN ) (resid 70 and name HG# ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 70 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.030
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 70 and name HG# ) (resid 72 and name HD2 ) 0.000 0.000 4.100
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 70 and name HG# ) (resid 72 and name HE1 ) 0.000 0.000 4.690
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 71 and name HA ) (resid 71 and name HG# ) 0.000 0.000 2.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.350
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 5.280
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 4.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 74 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 74 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.750
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 5.030
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 74 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.800
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 74 and name HB# ) (resid 74 and name HD# ) 0.000 0.000 3.220
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.090
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 74 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 2.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 74 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 2.750
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.440
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 3.330
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HG# ) (resid 77 and name HN ) 0.000 0.000 4.150
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HG# ) (resid 77 and name HG# ) 0.000 0.000 3.000
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 75 and name HG# ) (resid 102 and name HB ) 0.000 0.000 4.140
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 75 and name HG# ) (resid 113 and name HB ) 0.000 0.000 4.860
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 3.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 76 and name HA ) (resid 76 and name HD# ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.140
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 3.850
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.110
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 4.100
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 78 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 79 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.430
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 79 and name HA ) (resid 79 and name HG# ) 0.000 0.000 3.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 3.480
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG# ) (resid 83 and name HN ) 0.000 0.000 4.510
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG# ) (resid 83 and name HA ) 0.000 0.000 4.450
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG# ) (resid 83 and name HB# ) 0.000 0.000 3.370
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 4.340
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG# ) (resid 84 and name HN ) 0.000 0.000 3.550
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 3.790
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 79 and name HG# ) (resid 84 and name HD# ) 0.000 0.000 3.980
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 80 and name HN ) (resid 83 and name HB# ) 0.000 0.000 4.250
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 81 and name HA ) (resid 84 and name HD# ) 0.000 0.000 4.080
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 3.570
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.990
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 83 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.210
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 3.860
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HN ) (resid 84 and name HD# ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 84 and name HA ) (resid 84 and name HD# ) 0.000 0.000 3.090
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 3.850
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD# ) (resid 85 and name HN ) 0.000 0.000 4.370
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD# ) (resid 86 and name HN ) 0.000 0.000 5.310
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD# ) (resid 87 and name HN ) 0.000 0.000 5.420
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.410
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 3.520
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD# ) (resid 114 and name HD# ) 0.000 0.000 3.990
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 84 and name HD# ) (resid 114 and name HE# ) 0.000 0.000 3.610
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 85 and name HA ) (resid 85 and name HG# ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 85 and name HA ) (resid 88 and name HB# ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 3.880
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.680
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 86 and name HN ) (resid 87 and name HD# ) 0.000 0.000 4.890
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 86 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 86 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.730
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 86 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 4.200
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 86 and name HD2# ) (resid 89 and name HB# ) 0.000 0.000 5.180
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 87 and name HA ) (resid 87 and name HD# ) 0.000 0.000 3.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 87 and name HB# ) (resid 87 and name HD# ) 0.000 0.000 2.780
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 87 and name HB# ) (resid 88 and name HN ) 0.000 0.000 3.870
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.780
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 87 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.370
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HD# ) (resid 90 and name HN ) 0.000 0.000 5.060
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 87 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.600
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 87 and name HD# ) (resid 116 and name HE# ) 0.000 0.000 3.670
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 88 and name HA ) (resid 97 and name HB# ) 0.000 0.000 4.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 88 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.120
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 3.400
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 90 and name HA ) (resid 90 and name HG# ) 0.000 0.000 3.100
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 3.940
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 91 and name HN ) (resid 91 and name HG# ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 91 and name HB# ) (resid 95 and name HB# ) 0.000 0.000 3.620
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 93 and name HN ) (resid 93 and name HD2# ) 0.000 0.000 5.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 93 and name HB# ) (resid 93 and name HD2# ) 0.000 0.000 3.230
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 94 and name HN ) (resid 94 and name HG# ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.520
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 94 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 4.460
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 94 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.800
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 5.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 94 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 4.720
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.520
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 95 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 3.850
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 96 and name HG# ) 0.000 0.000 4.240
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.270
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 116 and name HB# ) 0.000 0.000 5.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 96 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 4.920
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.910
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 96 and name HB# ) (resid 119 and name HA ) 0.000 0.000 4.870
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.380
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 96 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.680
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.430
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 97 and name HD# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 97 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.350
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 97 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 3.220
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 97 and name HB# ) (resid 98 and name HN ) 0.000 0.000 4.330
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 4.260
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 97 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 4.140
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 97 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.290
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 4.610
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 97 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.410
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 4.370
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 97 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 4.540
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 5.310
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 97 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 3.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 98 and name HA ) (resid 98 and name HG# ) 0.000 0.000 2.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG# ) (resid 100 and name HN ) 0.000 0.000 4.750
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.930
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG# ) (resid 114 and name HA ) 0.000 0.000 5.130
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.010
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG# ) (resid 117 and name HN ) 0.000 0.000 4.190
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG# ) (resid 117 and name HG# ) 0.000 0.000 3.400
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 98 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 2.660
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 99 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 99 and name HA ) (resid 114 and name HD# ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 99 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 101 and name HA# ) 0.000 0.000 5.000
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 100 and name HN ) (resid 114 and name HD# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG# ) (resid 101 and name HA# ) 0.000 0.000 4.710
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG# ) (resid 113 and name HN ) 0.000 0.000 4.720
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG# ) (resid 113 and name HG# ) 0.000 0.000 2.870
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.820
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG# ) (resid 115 and name HB ) 0.000 0.000 4.040
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG# ) (resid 115 and name HG2# ) 0.000 0.000 3.010
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 100 and name HG# ) (resid 117 and name HB# ) 0.000 0.000 4.190
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 101 and name HA# ) (resid 112 and name HN ) 0.000 0.000 5.320
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 101 and name HA# ) (resid 112 and name HA ) 0.000 0.000 3.720
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 101 and name HA# ) (resid 113 and name HN ) 0.000 0.000 5.270
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HN ) (resid 102 and name HG1# ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 102 and name HA ) (resid 103 and name HG# ) 0.000 0.000 3.960
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 102 and name HB ) (resid 113 and name HG# ) 0.000 0.000 4.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG1# ) 0.000 0.000 3.280
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG2# ) (resid 111 and name HB# ) 0.000 0.000 4.810
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG1# ) (resid 103 and name HN ) 0.000 0.000 4.720
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG1# ) (resid 111 and name HB# ) 0.000 0.000 4.100
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG1# ) (resid 112 and name HN ) 0.000 0.000 5.330
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG1# ) (resid 113 and name HN ) 0.000 0.000 5.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 102 and name HG1# ) (resid 113 and name HG# ) 0.000 0.000 3.850
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 104 and name HD# ) 0.000 0.000 4.710
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB# ) 0.000 0.000 3.040
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG# ) 0.000 0.000 3.570
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 103 and name HN ) (resid 103 and name HG# ) 0.000 0.000 3.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 103 and name HA ) (resid 103 and name HG# ) 0.000 0.000 2.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 103 and name HA ) (resid 110 and name HB# ) 0.000 0.000 4.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 103 and name HG# ) (resid 104 and name HN ) 0.000 0.000 3.220
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HG# ) (resid 108 and name HN ) 0.000 0.000 4.230
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HG# ) (resid 108 and name HA ) 0.000 0.000 3.440
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HG# ) (resid 109 and name HN ) 0.000 0.000 4.330
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HG# ) (resid 110 and name HN ) 0.000 0.000 4.460
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HG# ) (resid 110 and name HA ) 0.000 0.000 3.600
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 103 and name HG# ) (resid 110 and name HB# ) 0.000 0.000 3.200
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 103 and name HG# ) (resid 111 and name HN ) 0.000 0.000 3.750
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HN ) (resid 104 and name HG# ) 0.000 0.000 3.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 104 and name HA ) (resid 104 and name HG# ) 0.000 0.000 3.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 4.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 104 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 104 and name HB# ) (resid 104 and name HE ) 0.000 0.000 3.890
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HB# ) (resid 106 and name HN ) 0.000 0.000 4.400
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HB# ) (resid 107 and name HN ) 0.000 0.000 3.930
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.240
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.620
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HG# ) (resid 107 and name HN ) 0.000 0.000 4.920
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HD# ) (resid 107 and name HN ) 0.000 0.000 4.910
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 104 and name HD# ) (resid 107 and name HD2# ) 0.000 0.000 4.890
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 104 and name HE ) (resid 107 and name HD2# ) 0.000 0.000 5.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.220
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 105 and name HN ) (resid 105 and name HG# ) 0.000 0.000 3.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 105 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.230
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.590
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 105 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.640
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 106 and name HN ) (resid 106 and name HB# ) 0.000 0.000 3.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.300
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 106 and name HB# ) (resid 107 and name HB# ) 0.000 0.000 4.220
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 107 and name HN ) (resid 107 and name HB# ) 0.000 0.000 3.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 107 and name HD2# ) (resid 109 and name HB# ) 0.000 0.000 4.040
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 107 and name HD2# ) (resid 109 and name HG# ) 0.000 0.000 5.180
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 108 and name HN ) (resid 108 and name HB# ) 0.000 0.000 3.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 108 and name HN ) (resid 109 and name HB# ) 0.000 0.000 5.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 108 and name HN ) (resid 109 and name HG# ) 0.000 0.000 4.550
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 108 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.080
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 109 and name HN ) (resid 109 and name HG# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 109 and name HB# ) (resid 110 and name HN ) 0.000 0.000 3.320
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HN ) (resid 110 and name HB# ) 0.000 0.000 3.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 110 and name HN ) (resid 110 and name HG# ) 0.000 0.000 3.560
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 110 and name HN ) (resid 110 and name HD# ) 0.000 0.000 3.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 110 and name HA ) (resid 110 and name HG# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 110 and name HA ) (resid 110 and name HD# ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 110 and name HB# ) (resid 111 and name HN ) 0.000 0.000 3.630
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 110 and name HG# ) (resid 110 and name HE# ) 0.000 0.000 2.770
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 110 and name HG# ) (resid 111 and name HN ) 0.000 0.000 4.050
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 3.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 111 and name HA ) (resid 111 and name HG# ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 3.590
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 111 and name HG# ) (resid 111 and name HE# ) 0.000 0.000 3.460
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 111 and name HG# ) (resid 112 and name HN ) 0.000 0.000 3.830
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 112 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 112 and name HA ) (resid 113 and name HG# ) 0.000 0.000 3.710
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 113 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 113 and name HG# ) (resid 115 and name HB ) 0.000 0.000 3.630
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.560
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 114 and name HN ) (resid 114 and name HD# ) 0.000 0.000 4.950
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 114 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 114 and name HB# ) (resid 114 and name HD# ) 0.000 0.000 2.360
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 114 and name HD# ) (resid 115 and name HN ) 0.000 0.000 5.060
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.650
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 117 and name HN ) (resid 117 and name HB# ) 0.000 0.000 3.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 117 and name HN ) (resid 117 and name HG# ) 0.000 0.000 4.280
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.280
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 117 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 3.450
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 118 and name HN ) (resid 118 and name HB# ) 0.000 0.000 3.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 118 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 5.210
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 118 and name HD1 ) (resid 123 and name HB# ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 118 and name HE1 ) (resid 123 and name HB# ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 118 and name HZ2 ) (resid 123 and name HB# ) 0.000 0.000 4.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.630
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB# ) 0.000 0.000 4.510
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 120 and name HA ) (resid 121 and name HG# ) 0.000 0.000 4.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 120 and name HD2# ) (resid 123 and name HA ) 0.000 0.000 5.120
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 120 and name HD2# ) (resid 123 and name HB# ) 0.000 0.000 5.170
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 120 and name HD2# ) (resid 124 and name HD# ) 0.000 0.000 4.780
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 121 and name HN ) (resid 121 and name HB# ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 121 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 123 and name HN ) (resid 123 and name HB# ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 123 and name HN ) (resid 124 and name HD# ) 0.000 0.000 4.470
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 123 and name HA ) (resid 124 and name HD# ) 0.000 0.000 3.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 123 and name HB# ) (resid 125 and name HN ) 0.000 0.000 4.970
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 123 and name HB# ) (resid 126 and name HN ) 0.000 0.000 4.940
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 123 and name HB# ) (resid 126 and name HG# ) 0.000 0.000 4.180
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 123 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 3.380
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 124 and name HG# ) (resid 125 and name HN ) 0.000 0.000 4.080
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 124 and name HD# ) (resid 125 and name HN ) 0.000 0.000 4.130
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 124 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 125 and name HN ) (resid 125 and name HB# ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 125 and name HN ) (resid 126 and name HG# ) 0.000 0.000 4.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 126 and name HN ) (resid 126 and name HB# ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 126 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 4.240
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 126 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 127 and name HB# ) (resid 128 and name HN ) 0.000 0.000 4.000
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 128 and name HA# ) (resid 129 and name HN ) 0.000 0.000 3.090
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 129 and name HA ) (resid 129 and name HG# ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 129 and name HG# ) (resid 130 and name HN ) 0.000 0.000 4.990
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 130 and name HB# ) (resid 132 and name HD# ) 0.000 0.000 4.150
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 132 and name HA ) (resid 135 and name HB# ) 0.000 0.000 4.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 132 and name HB# ) (resid 133 and name HN ) 0.000 0.000 3.690
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HN ) (resid 133 and name HB# ) 0.000 0.000 3.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 133 and name HA ) (resid 133 and name HG# ) 0.000 0.000 3.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 133 and name HA ) (resid 136 and name HB# ) 0.000 0.000 3.820
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 133 and name HB# ) (resid 134 and name HN ) 0.000 0.000 3.400
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 133 and name HG# ) (resid 134 and name HN ) 0.000 0.000 4.790
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 134 and name HN ) (resid 134 and name HB# ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 134 and name HN ) (resid 134 and name HG# ) 0.000 0.000 4.270
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 134 and name HA ) (resid 138 and name HD# ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 134 and name HB# ) (resid 135 and name HN ) 0.000 0.000 4.100
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 134 and name HG# ) (resid 135 and name HN ) 0.000 0.000 4.500
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 134 and name HG# ) (resid 138 and name HN ) 0.000 0.000 4.990
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 134 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.980
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 135 and name HN ) (resid 135 and name HB# ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 135 and name HB# ) (resid 135 and name HE3 ) 0.000 0.000 3.670
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HB# ) (resid 136 and name HN ) 0.000 0.000 4.230
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 135 and name HB# ) (resid 136 and name HB# ) 0.000 0.000 4.720
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 135 and name HE3 ) (resid 138 and name HB# ) 0.000 0.000 4.310
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 135 and name HE3 ) (resid 138 and name HD# ) 0.000 0.000 3.970
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 135 and name HH2 ) (resid 138 and name HB# ) 0.000 0.000 4.430
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 136 and name HN ) (resid 136 and name HB# ) 0.000 0.000 3.680
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 136 and name HB# ) (resid 136 and name HE# ) 0.000 0.000 4.580
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 136 and name HB# ) (resid 137 and name HN ) 0.000 0.000 4.130
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 136 and name HB# ) (resid 137 and name HA ) 0.000 0.000 5.220
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HN ) (resid 137 and name HB# ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 137 and name HN ) (resid 137 and name HD# ) 0.000 0.000 4.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 137 and name HA ) (resid 137 and name HG# ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 137 and name HA ) (resid 137 and name HD# ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 137 and name HB# ) (resid 137 and name HD# ) 0.000 0.000 2.960
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 137 and name HB# ) (resid 138 and name HN ) 0.000 0.000 3.860
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HB# ) (resid 138 and name HA ) 0.000 0.000 4.750
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HB# ) (resid 138 and name HD# ) 0.000 0.000 4.110
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 137 and name HB# ) (resid 139 and name HN ) 0.000 0.000 5.020
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HG# ) (resid 138 and name HN ) 0.000 0.000 3.830
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HG# ) (resid 138 and name HA ) 0.000 0.000 3.960
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HG# ) (resid 138 and name HB# ) 0.000 0.000 4.140
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 137 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.760
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD1# ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD2# ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 137 and name HG# ) (resid 139 and name HN ) 0.000 0.000 4.610
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 137 and name HD# ) (resid 138 and name HD# ) 0.000 0.000 4.370
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 138 and name HN ) (resid 138 and name HD# ) 0.000 0.000 3.510
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 138 and name HA ) (resid 138 and name HD# ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 138 and name HB# ) (resid 139 and name HN ) 0.000 0.000 3.880
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 138 and name HD# ) (resid 139 and name HN ) 0.000 0.000 4.070
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 139 and name HN ) (resid 140 and name HB# ) 0.000 0.000 4.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 140 and name HN ) (resid 140 and name HB# ) 0.000 0.000 3.660
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 140 and name HN ) (resid 141 and name HB# ) 0.000 0.000 4.900
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 140 and name HA ) (resid 143 and name HB# ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 140 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 4.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 140 and name HG# ) (resid 144 and name HG2# ) 0.000 0.000 4.040
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 140 and name HG# ) (resid 144 and name HG1# ) 0.000 0.000 4.240
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 140 and name HG# ) (resid 144 and name HD1# ) 0.000 0.000 3.400
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 140 and name HE# ) (resid 144 and name HG1# ) 0.000 0.000 4.330
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 140 and name HE# ) (resid 144 and name HD1# ) 0.000 0.000 3.450
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 141 and name HN ) (resid 141 and name HB# ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 141 and name HA ) (resid 141 and name HG# ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 141 and name HA ) (resid 141 and name HE# ) 0.000 0.000 4.980
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 141 and name HB# ) (resid 141 and name HE# ) 0.000 0.000 4.550
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 141 and name HB# ) (resid 142 and name HN ) 0.000 0.000 3.470
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 141 and name HG# ) (resid 141 and name HD# ) 0.000 0.000 2.330
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 141 and name HD# ) (resid 141 and name HE# ) 0.000 0.000 2.310
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 142 and name HN ) (resid 142 and name HB# ) 0.000 0.000 3.200
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 142 and name HN ) (resid 142 and name HG# ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 142 and name HA ) (resid 142 and name HG# ) 0.000 0.000 3.470
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 142 and name HB# ) (resid 143 and name HN ) 0.000 0.000 4.370
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 142 and name HB# ) (resid 143 and name HA ) 0.000 0.000 4.920
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 142 and name HB# ) (resid 143 and name HD# ) 0.000 0.000 4.400
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 142 and name HG# ) (resid 143 and name HD# ) 0.000 0.000 4.790
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 143 and name HB# ) (resid 144 and name HN ) 0.000 0.000 4.350
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 143 and name HB# ) (resid 144 and name HG1# ) 0.000 0.000 3.840
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 143 and name HB# ) (resid 144 and name HD1# ) 0.000 0.000 3.440
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 3 atoms have been selected out of 9304
NOE>assign (resid 143 and name HB# ) (resid 145 and name HN ) 0.000 0.000 4.980
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 144 and name HN ) (resid 144 and name HG1# ) 0.000 0.000 4.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 144 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 144 and name HA ) (resid 147 and name HB# ) 0.000 0.000 4.190
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG1# ) 0.000 0.000 3.350
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 144 and name HG2# ) (resid 145 and name HG# ) 0.000 0.000 4.480
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 144 and name HG2# ) (resid 147 and name HB# ) 0.000 0.000 3.380
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 145 and name HN ) (resid 145 and name HB# ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 145 and name HN ) (resid 145 and name HG# ) 0.000 0.000 3.460
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 145 and name HA ) (resid 145 and name HG# ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 145 and name HB# ) (resid 146 and name HN ) 0.000 0.000 4.070
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 145 and name HG# ) (resid 146 and name HN ) 0.000 0.000 5.260
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 147 and name HB# ) (resid 148 and name HN ) 0.000 0.000 4.010
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 148 and name HN ) (resid 148 and name HG# ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 148 and name HA ) (resid 148 and name HG# ) 0.000 0.000 3.490
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 150 and name HN ) (resid 150 and name HG1# ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 150 and name HA ) (resid 150 and name HG1# ) 0.000 0.000 3.600
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 150 and name HA ) (resid 153 and name HB# ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 150 and name HG2# ) (resid 150 and name HG1# ) 0.000 0.000 3.100
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 150 and name HG2# ) (resid 151 and name HG# ) 0.000 0.000 5.040
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 150 and name HG2# ) (resid 153 and name HB# ) 0.000 0.000 4.790
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 150 and name HG2# ) (resid 154 and name HG# ) 0.000 0.000 3.730
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 150 and name HG2# ) (resid 154 and name HE# ) 0.000 0.000 4.100
SELRPN: 3 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 151 and name HN ) (resid 151 and name HB# ) 0.000 0.000 3.410
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 151 and name HN ) (resid 151 and name HG# ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 152 and name HN ) (resid 152 and name HB# ) 0.000 0.000 3.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 152 and name HN ) (resid 152 and name HG# ) 0.000 0.000 3.370
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 152 and name HN ) (resid 153 and name HB# ) 0.000 0.000 4.770
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 152 and name HB# ) (resid 153 and name HN ) 0.000 0.000 4.120
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 152 and name HB# ) (resid 153 and name HB# ) 0.000 0.000 4.800
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 153 and name HN ) (resid 153 and name HB# ) 0.000 0.000 3.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 153 and name HN ) (resid 154 and name HB# ) 0.000 0.000 4.810
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 153 and name HN ) (resid 154 and name HG# ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 153 and name HB# ) (resid 154 and name HN ) 0.000 0.000 4.130
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 153 and name HB# ) (resid 154 and name HG# ) 0.000 0.000 4.750
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 154 and name HN ) (resid 154 and name HB# ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 154 and name HN ) (resid 154 and name HG# ) 0.000 0.000 3.880
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 154 and name HN ) (resid 154 and name HD# ) 0.000 0.000 4.160
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 154 and name HA ) (resid 154 and name HG# ) 0.000 0.000 3.350
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 154 and name HA ) (resid 154 and name HD# ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 154 and name HB# ) (resid 155 and name HN ) 0.000 0.000 3.580
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 154 and name HG# ) (resid 154 and name HE# ) 0.000 0.000 2.710
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 154 and name HG# ) (resid 155 and name HN ) 0.000 0.000 3.940
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 155 and name HN ) (resid 155 and name HB# ) 0.000 0.000 3.590
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 156 and name HN ) (resid 157 and name HD# ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 158 and name HN ) (resid 158 and name HB# ) 0.000 0.000 3.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 160 and name HA ) (resid 160 and name HG# ) 0.000 0.000 3.440
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 163 and name HN ) (resid 163 and name HB# ) 0.000 0.000 3.540
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 167 and name HB# ) (resid 168 and name HN ) 0.000 0.000 4.330
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 167 and name HB# ) (resid 168 and name HG# ) 0.000 0.000 3.830
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 167 and name HD2 ) (resid 168 and name HG# ) 0.000 0.000 4.340
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 168 and name HN ) (resid 168 and name HG# ) 0.000 0.000 3.530
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 168 and name HG# ) (resid 169 and name HN ) 0.000 0.000 4.070
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 169 and name HN ) (resid 169 and name HD# ) 0.000 0.000 5.050
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 169 and name HA ) (resid 169 and name HD# ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
NOE>assign (resid 171 and name HA ) (resid 171 and name HG# ) 0.000 0.000 3.290
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 171 and name HB# ) (resid 172 and name HN ) 0.000 0.000 3.990
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 171 and name HG# ) (resid 172 and name HN ) 0.000 0.000 4.610
SELRPN: 2 atoms have been selected out of 9304
SELRPN: 1 atoms have been selected out of 9304
NOE>assign (resid 172 and name HN ) (resid 172 and name HB# ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
NOE>assign (resid 172 and name HA ) (resid 172 and name HB# ) 0.000 0.000 2.620
SELRPN: 1 atoms have been selected out of 9304
SELRPN: 2 atoms have been selected out of 9304
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/lytle/at5g39720/9valid/77/input/1xxx_dihe.tbl opened.
DIHEDRAL>assign
SELRPN> (segi " " and resi 11 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 12 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 12 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 12 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -71 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 12 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 12 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 12 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 13 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -33 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 16 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -101 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 138 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -128 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 149 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -118 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 141 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -122 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 134 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 21 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 21 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -112 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 21 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 21 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 22 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 136 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -70 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 26 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -22 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -31 6 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -42 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -45 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -71 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 35 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 35 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 35 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 35 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 36 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -25 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 40 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 133 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -83 26 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 120 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -113 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -120 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 133 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -96 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 146 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -113 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 128 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -115 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 119 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 48 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 48 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 49 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 142 9 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 49 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 50 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 50 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -127 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 50 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 159 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 51 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -153 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 51 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 154 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 52 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 52 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -116 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 52 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 52 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 53 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 138 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 52 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 53 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 53 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 53 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -127 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 53 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 53 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 53 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 54 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 152 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 53 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 54 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 54 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 54 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -124 34 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 54 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 54 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 54 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 55 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 146 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 58 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 59 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 59 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 59 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -132 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 59 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 59 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 59 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 60 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 145 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 63 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 64 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 64 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 64 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -136 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 64 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 64 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 64 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 65 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 156 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 65 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 66 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 66 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -100 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 66 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 66 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 123 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 67 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 67 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 67 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 67 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 68 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -25 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 69 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 70 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 70 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -135 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 70 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 146 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 71 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -129 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 71 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 131 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 72 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 72 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -101 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 72 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 72 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 73 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 141 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 73 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 74 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 74 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 74 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -134 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 74 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 74 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 74 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 75 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 155 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 74 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 75 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 75 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -124 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 75 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 75 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 133 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 76 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -106 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 76 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 116 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 77 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 77 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -100 28 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 77 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 77 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 78 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 149 29 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 79 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 80 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 80 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -90 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 80 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 170 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 81 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 81 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -37 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 82 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 82 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 83 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 83 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 84 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 84 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 85 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 85 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 86 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 86 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 87 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 87 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 88 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 88 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 89 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 89 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 89 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 89 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 90 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 89 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 90 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 90 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 90 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 90 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 90 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 90 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 91 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -45 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 90 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 91 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 91 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 91 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 91 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 91 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 91 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 92 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -34 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 91 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 92 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 92 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 92 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -75 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 92 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 92 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 92 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 93 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -33 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 92 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 93 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 93 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 93 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -72 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 93 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 93 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 93 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 94 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -35 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 94 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 95 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 95 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 95 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -123 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 95 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 95 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 95 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 96 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 155 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 95 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 96 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 96 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 96 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -141 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 96 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 96 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 96 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 97 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 146 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 96 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 97 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 97 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 97 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -100 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 97 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 97 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 97 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 98 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 125 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 97 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 98 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 98 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 98 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -122 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 98 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 98 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 98 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 99 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 145 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 98 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 99 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 99 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 99 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -99 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 99 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 99 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 99 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 100 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 99 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 100 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 100 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 100 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -135 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 100 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 100 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 100 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 101 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 161 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 101 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 102 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 102 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 102 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -126 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 102 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 102 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 102 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 103 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 154 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 102 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 103 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 103 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 103 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -107 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 103 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 103 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 103 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 104 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 130 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 109 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 110 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 110 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 110 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -88 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 110 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 110 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 110 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 111 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 136 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 110 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 111 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 111 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 111 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -125 32 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 111 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 111 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 111 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 112 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 147 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 111 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 112 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 112 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 112 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -103 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 112 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 112 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 112 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 113 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 131 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 112 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 113 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 113 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 113 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -136 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 113 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 113 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 113 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 114 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 160 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 113 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 114 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 114 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 114 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -118 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 114 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 114 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 114 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 115 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 149 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 114 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 115 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 115 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 115 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -134 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 115 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 115 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 115 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 116 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 147 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 115 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 116 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 116 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 116 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -111 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 116 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 116 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 116 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 117 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 124 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 116 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 117 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 117 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 117 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -123 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 117 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 117 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 117 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 118 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 135 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 117 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 118 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 118 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 118 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -99 30 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 118 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 118 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 118 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 119 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 136 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 118 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 119 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 119 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 119 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 119 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 119 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 119 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 120 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -31 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 128 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 129 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 129 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 129 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -102 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 129 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 129 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 129 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 130 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 139 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 129 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 130 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 130 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 130 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -98 29 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 130 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 130 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 130 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 131 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 140 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 131 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 132 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 132 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 132 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 132 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 132 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 132 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 133 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 132 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 133 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 133 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 133 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 133 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 133 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 133 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 134 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 133 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 134 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 134 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 134 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -69 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 134 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 134 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 134 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 135 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -44 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 134 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 135 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 135 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 135 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 135 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 135 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 135 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 136 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 135 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 136 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 136 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 136 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 136 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 136 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 136 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 137 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 136 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 137 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 137 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 137 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 137 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 137 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 137 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 138 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 137 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 138 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 138 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 138 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -80 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 138 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 138 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 138 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 139 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -27 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 138 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 139 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 139 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 139 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -85 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 139 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 139 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 139 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 140 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -23 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 139 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 140 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 140 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 140 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 140 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 140 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 140 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 141 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -45 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 140 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 141 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 141 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 141 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 141 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 141 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 141 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 142 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 141 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 142 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 142 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 142 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 142 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 142 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 142 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 143 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 142 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 143 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 143 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 143 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 143 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 143 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 143 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 144 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 143 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 144 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 144 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 144 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 144 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 144 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 144 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 145 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -44 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 144 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 145 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 145 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 145 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 145 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 145 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 145 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 146 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 145 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 146 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 146 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 146 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -70 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 146 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 146 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 146 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 147 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -37 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 146 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 147 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 147 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 147 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 147 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 147 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 147 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 148 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 147 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 148 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 148 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 148 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 148 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 148 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 148 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 149 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 148 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 149 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 149 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 149 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 149 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 149 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 149 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 150 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 149 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 150 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 150 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 150 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 150 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 150 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 150 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 151 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 150 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 151 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 151 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 151 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 151 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 151 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 151 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 152 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 151 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 152 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 152 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 152 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 152 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 152 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 152 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 153 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 152 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 153 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 153 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 153 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 153 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 153 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 153 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 154 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 153 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 154 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 154 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 154 and name c )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -71 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 154 and name n )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 154 and name ca )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 154 and name c )
SELRPN: 1 atoms have been selected out of 9304
SELRPN> (segi " " and resi 155 and name n )
SELRPN: 1 atoms have been selected out of 9304
force-constant= 1 -32 12 2
DIHEDRAL> scale = 200
DIHEDRAL>end
X-PLOR>
X-PLOR>#{ncs constraints for symmetric dimer}
%X-PLOR-ERR: unrecognized command:
#{ncs constraints for symmetric dimer}
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
X-PLOR>
X-PLOR>#evaluate ($kncs=0.1)
%X-PLOR-ERR: unrecognized command:
#evaluate
^^^^^^^^^
%X-PLOR-ERR: unrecognized command:
#evaluate ($
^
%WDSUB-ERR: symbol not found:
#evaluate ($kncs=
^^^^^
%X-PLOR-ERR: unrecognized command:
#evaluate ($kncs=
^^^^^
%X-PLOR-ERR: unrecognized command:
#evaluate ($kncs=0
^
%X-PLOR-ERR: unrecognized command:
#evaluate ($kncs=0.1)
^^^
%X-PLOR-ERR: unrecognized command:
#evaluate ($kncs=0.1)
^
X-PLOR>#ncs restraints
%X-PLOR-ERR: unrecognized command:
#ncs
^^^^
RESTraints>
RESTraints>#initialize
%RSTRAN-ERR: Unkown Restraints Option.:
#initialize
^^^^^^^^^^^
X-PLOR>#group
%X-PLOR-ERR: unrecognized command:
#group
^^^^^^
X-PLOR>#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88)
%X-PLOR-ERR: unrecognized command:
#equi
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (r
^
%X-PLOR-ERR: unrecognized command:
#equi (resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:1
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:5
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:6
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:7
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:8
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88)
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88)
^
X-PLOR>#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388)
%X-PLOR-ERR: unrecognized command:
#equi
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (r
^
%X-PLOR-ERR: unrecognized command:
#equi (resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:3
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:3
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:3
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:3
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or
^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid
^^^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:3
^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388)
^^^
%X-PLOR-ERR: unrecognized command:
#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388)
^
X-PLOR>#weight = $kncs
%X-PLOR-ERR: unrecognized command:
#weight
^^^^^^^
%X-PLOR-ERR: unrecognized command:
#weight =
^
%WDSUB-ERR: symbol not found:
#weight = $kncs
^^^^^
%X-PLOR-ERR: unrecognized command:
#weight = $kncs
^^^^^
X-PLOR>#end
%X-PLOR-ERR: unrecognized command:
#end
^^^^
X-PLOR>#?
%X-PLOR-ERR: unrecognized command:
#?
^^
X-PLOR>#end
%X-PLOR-ERR: unrecognized command:
#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 $ACCEPT set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant
X-PLOR> parameter
PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN
SELRPN: 6510 atoms have been selected out of 9304
SELRPN: 6510 atoms have been selected out of 9304
SELRPN: 6510 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> ! reduce improper and angle force constant for some atoms
X-PLOR> evaluate ($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: 2794 atoms have been selected out of 9304
SELRPN: 2794 atoms have been selected out of 9304
SELRPN: 2794 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> ! fix the protein for initial minimization
X-PLOR> constraints fix (not resn tip3) end
SELRPN: 2794 atoms have been selected out of 9304
X-PLOR> minimize powell nstep=40 drop=100 end
POWELL: number of degrees of freedom= 19530
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 22176 exclusions, 7197 interactions(1-4) and 14979 GB exclusions
NBONDS: found 877005 intra-atom interactions
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-18759.453 grad(E)=10.188 E(BOND)=2.990 E(ANGL)=5.005 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1386.893 E(ELEC)=-21379.078 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-18853.331 grad(E)=9.146 E(BOND)=5.477 E(ANGL)=8.627 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1378.681 E(ELEC)=-21470.852 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0003 -----------------------
| Etotal =-19169.746 grad(E)=7.525 E(BOND)=173.199 E(ANGL)=244.478 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1322.214 E(ELEC)=-22134.374 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-19473.464 grad(E)=5.621 E(BOND)=402.875 E(ANGL)=104.167 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1283.652 E(ELEC)=-22488.895 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-19601.253 grad(E)=6.241 E(BOND)=821.061 E(ANGL)=20.742 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1242.170 E(ELEC)=-22909.962 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0007 -----------------------
| Etotal =-20023.690 grad(E)=5.531 E(BOND)=896.918 E(ANGL)=26.068 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1250.575 E(ELEC)=-23421.988 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0013 -----------------------
| Etotal =-20300.674 grad(E)=8.495 E(BOND)=1465.347 E(ANGL)=69.620 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1292.051 E(ELEC)=-24352.428 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0009 -----------------------
| Etotal =-20976.326 grad(E)=11.852 E(BOND)=1245.552 E(ANGL)=174.713 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1393.386 E(ELEC)=-25014.714 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-20977.353 grad(E)=11.458 E(BOND)=1244.101 E(ANGL)=156.555 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1387.602 E(ELEC)=-24990.348 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0004 -----------------------
| Etotal =-21713.866 grad(E)=9.141 E(BOND)=1185.770 E(ANGL)=143.638 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1472.430 E(ELEC)=-25740.441 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-21714.734 grad(E)=8.894 E(BOND)=1179.341 E(ANGL)=129.751 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1467.938 E(ELEC)=-25716.500 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0004 -----------------------
| Etotal =-22017.558 grad(E)=6.897 E(BOND)=696.034 E(ANGL)=93.995 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1444.572 E(ELEC)=-25476.896 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= -0.0001 -----------------------
| Etotal =-22029.520 grad(E)=5.762 E(BOND)=752.060 E(ANGL)=62.322 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1447.660 E(ELEC)=-25516.300 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0003 -----------------------
| Etotal =-22167.634 grad(E)=4.609 E(BOND)=578.372 E(ANGL)=27.841 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1443.629 E(ELEC)=-25442.213 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0002 -----------------------
| Etotal =-22194.685 grad(E)=5.324 E(BOND)=493.481 E(ANGL)=37.277 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1441.662 E(ELEC)=-25391.842 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0006 -----------------------
| Etotal =-22299.449 grad(E)=5.780 E(BOND)=367.072 E(ANGL)=169.628 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1419.096 E(ELEC)=-25479.982 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= -0.0001 -----------------------
| Etotal =-22302.831 grad(E)=5.220 E(BOND)=382.436 E(ANGL)=134.612 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1422.119 E(ELEC)=-25466.734 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0005 -----------------------
| Etotal =-22463.158 grad(E)=4.875 E(BOND)=300.837 E(ANGL)=123.090 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1411.791 E(ELEC)=-25523.613 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0011 -----------------------
| Etotal =-22610.857 grad(E)=6.585 E(BOND)=292.438 E(ANGL)=113.736 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1406.061 E(ELEC)=-25647.829 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0008 -----------------------
| Etotal =-23001.116 grad(E)=6.742 E(BOND)=496.446 E(ANGL)=69.471 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1355.387 E(ELEC)=-26147.157 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0003 -----------------------
| Etotal =-23030.239 grad(E)=8.050 E(BOND)=621.742 E(ANGL)=103.889 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1347.390 E(ELEC)=-26327.997 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 877672 intra-atom interactions
--------------- cycle= 22 ------ stepsize= 0.0006 -----------------------
| Etotal =-23100.029 grad(E)=8.832 E(BOND)=1379.687 E(ANGL)=154.459 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1289.716 E(ELEC)=-27148.627 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= -0.0003 -----------------------
| Etotal =-23260.994 grad(E)=4.812 E(BOND)=949.513 E(ANGL)=35.654 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1307.937 E(ELEC)=-26778.834 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0003 -----------------------
| Etotal =-23338.495 grad(E)=4.350 E(BOND)=815.753 E(ANGL)=30.682 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1303.577 E(ELEC)=-26713.244 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0006 -----------------------
| Etotal =-23396.743 grad(E)=5.366 E(BOND)=629.944 E(ANGL)=42.919 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1296.513 E(ELEC)=-26590.856 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0006 -----------------------
| Etotal =-23490.025 grad(E)=5.612 E(BOND)=464.128 E(ANGL)=135.183 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1304.650 E(ELEC)=-26618.722 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= -0.0001 -----------------------
| Etotal =-23500.548 grad(E)=4.710 E(BOND)=495.413 E(ANGL)=88.924 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1302.220 E(ELEC)=-26611.841 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0004 -----------------------
| Etotal =-23605.103 grad(E)=4.447 E(BOND)=415.282 E(ANGL)=100.323 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1317.713 E(ELEC)=-26663.157 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0013 -----------------------
| Etotal =-23737.023 grad(E)=6.097 E(BOND)=318.765 E(ANGL)=161.710 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1377.071 E(ELEC)=-26819.306 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0007 -----------------------
| Etotal =-23988.048 grad(E)=6.114 E(BOND)=496.535 E(ANGL)=55.990 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1456.078 E(ELEC)=-27221.389 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0000 -----------------------
| Etotal =-23988.058 grad(E)=6.087 E(BOND)=494.695 E(ANGL)=55.828 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1455.437 E(ELEC)=-27218.755 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0007 -----------------------
| Etotal =-24127.246 grad(E)=8.086 E(BOND)=496.540 E(ANGL)=126.735 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1502.489 E(ELEC)=-27477.747 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= -0.0002 -----------------------
| Etotal =-24151.160 grad(E)=6.344 E(BOND)=469.614 E(ANGL)=72.436 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1487.332 E(ELEC)=-27405.278 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0004 -----------------------
| Etotal =-24280.505 grad(E)=5.686 E(BOND)=680.039 E(ANGL)=116.644 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1509.203 E(ELEC)=-27811.128 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= -0.0001 -----------------------
| Etotal =-24287.621 grad(E)=4.953 E(BOND)=629.050 E(ANGL)=89.879 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1504.397 E(ELEC)=-27735.684 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0004 -----------------------
| Etotal =-24378.097 grad(E)=4.391 E(BOND)=663.676 E(ANGL)=59.103 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1522.762 E(ELEC)=-27848.374 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0004 -----------------------
| Etotal =-24409.287 grad(E)=5.412 E(BOND)=716.371 E(ANGL)=68.674 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1545.517 E(ELEC)=-27964.585 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0005 -----------------------
| Etotal =-24574.118 grad(E)=4.437 E(BOND)=693.020 E(ANGL)=47.631 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1580.094 E(ELEC)=-28119.600 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0003 -----------------------
| Etotal =-24600.011 grad(E)=4.769 E(BOND)=734.465 E(ANGL)=44.245 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1605.177 E(ELEC)=-28208.634 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0009 -----------------------
| Etotal =-24689.721 grad(E)=5.240 E(BOND)=571.644 E(ANGL)=126.061 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1629.721 E(ELEC)=-28241.885 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| 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 |
-------------------------------------------------------------------------------
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 9304
X-PLOR> vector do (refx=x) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refy=y) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refz=z) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> restraints harmonic
HARMonic> exponent = 2
HARMonic> end
X-PLOR> vector do (harmonic = 0) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (harmonic = 10) (not name h*)
SELRPN: 3583 atoms have been selected out of 9304
X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO)
SELRPN: 0 atoms have been selected out of 9304
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z )
SELRPN: 0 atoms have been selected out of 9304
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X )
SELRPN: 0 atoms have been selected out of 9304
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y )
SELRPN: 0 atoms have been selected out of 9304
X-PLOR>
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
CONS> interaction ( resname ANI) ( resname ANI)
SELRPN: 0 atoms have been selected out of 9304
SELRPN: 0 atoms have been selected out of 9304
CONS> end
X-PLOR>
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 27912
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 22176 exclusions, 7197 interactions(1-4) and 14979 GB exclusions
NBONDS: found 878557 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 =-24689.721 grad(E)=5.240 E(BOND)=571.644 E(ANGL)=126.061 |
| E(DIHE)=1190.707 E(IMPR)=0.019 E(VDW )=1629.721 E(ELEC)=-28241.885 |
| E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=24.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-24699.512 grad(E)=5.023 E(BOND)=567.798 E(ANGL)=120.341 |
| E(DIHE)=1190.535 E(IMPR)=0.019 E(VDW )=1627.640 E(ELEC)=-28239.598 |
| E(HARM)=0.001 E(CDIH)=8.886 E(NCS )=0.000 E(NOE )=24.865 |
| 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= 3 ------ stepsize= 0.0001 -----------------------
| Etotal =-24768.820 grad(E)=3.414 E(BOND)=541.676 E(ANGL)=78.540 |
| E(DIHE)=1188.990 E(IMPR)=0.045 E(VDW )=1609.211 E(ELEC)=-28219.024 |
| E(HARM)=0.089 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=24.300 |
| 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= 4 ------ stepsize= 0.0002 -----------------------
| Etotal =-24809.388 grad(E)=3.684 E(BOND)=531.353 E(ANGL)=48.323 |
| E(DIHE)=1186.595 E(IMPR)=0.168 E(VDW )=1581.760 E(ELEC)=-28187.233 |
| E(HARM)=0.508 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=23.449 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0003 -----------------------
| Etotal =-24907.473 grad(E)=2.773 E(BOND)=551.573 E(ANGL)=55.692 |
| E(DIHE)=1183.946 E(IMPR)=0.802 E(VDW )=1542.371 E(ELEC)=-28269.988 |
| E(HARM)=1.320 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=21.781 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0006 -----------------------
| Etotal =-24983.699 grad(E)=4.030 E(BOND)=672.356 E(ANGL)=86.439 |
| E(DIHE)=1178.722 E(IMPR)=3.503 E(VDW )=1474.052 E(ELEC)=-28429.716 |
| E(HARM)=4.843 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=18.916 |
| 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= 7 ------ stepsize= 0.0008 -----------------------
| Etotal =-25159.252 grad(E)=5.294 E(BOND)=761.484 E(ANGL)=181.289 |
| E(DIHE)=1167.572 E(IMPR)=14.776 E(VDW )=1375.977 E(ELEC)=-28700.002 |
| E(HARM)=16.898 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=15.035 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0000 -----------------------
| Etotal =-25159.268 grad(E)=5.346 E(BOND)=763.429 E(ANGL)=182.541 |
| E(DIHE)=1167.464 E(IMPR)=14.924 E(VDW )=1375.151 E(ELEC)=-28702.601 |
| E(HARM)=17.060 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=15.005 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0004 -----------------------
| Etotal =-25341.653 grad(E)=3.464 E(BOND)=679.106 E(ANGL)=241.981 |
| E(DIHE)=1154.910 E(IMPR)=35.308 E(VDW )=1301.486 E(ELEC)=-28817.031 |
| E(HARM)=39.883 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=12.128 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =-25341.896 grad(E)=3.580 E(BOND)=680.004 E(ANGL)=245.653 |
| E(DIHE)=1154.467 E(IMPR)=36.248 E(VDW )=1299.157 E(ELEC)=-28821.284 |
| E(HARM)=40.973 E(CDIH)=10.842 E(NCS )=0.000 E(NOE )=12.043 |
| 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= 0.0005 -----------------------
| Etotal =-25434.649 grad(E)=3.085 E(BOND)=630.743 E(ANGL)=279.530 |
| E(DIHE)=1149.730 E(IMPR)=44.360 E(VDW )=1272.913 E(ELEC)=-28882.126 |
| E(HARM)=53.362 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=11.345 |
| 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= 12 ------ stepsize= 0.0001 -----------------------
| Etotal =-25437.403 grad(E)=3.610 E(BOND)=632.980 E(ANGL)=288.766 |
| E(DIHE)=1148.805 E(IMPR)=46.151 E(VDW )=1267.988 E(ELEC)=-28894.465 |
| E(HARM)=56.185 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=11.225 |
| 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= 13 ------ stepsize= 0.0006 -----------------------
| Etotal =-25544.069 grad(E)=3.184 E(BOND)=593.308 E(ANGL)=309.127 |
| E(DIHE)=1145.734 E(IMPR)=52.897 E(VDW )=1248.309 E(ELEC)=-28979.190 |
| E(HARM)=72.308 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=11.383 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0001 -----------------------
| Etotal =-25545.526 grad(E)=3.543 E(BOND)=597.369 E(ANGL)=314.048 |
| E(DIHE)=1145.374 E(IMPR)=53.882 E(VDW )=1246.009 E(ELEC)=-28990.324 |
| E(HARM)=74.696 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=11.424 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0006 -----------------------
| Etotal =-25619.157 grad(E)=4.010 E(BOND)=560.926 E(ANGL)=265.939 |
| E(DIHE)=1143.348 E(IMPR)=57.456 E(VDW )=1242.972 E(ELEC)=-28999.049 |
| E(HARM)=93.947 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=12.316 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= -0.0001 -----------------------
| Etotal =-25625.668 grad(E)=3.083 E(BOND)=551.931 E(ANGL)=272.313 |
| E(DIHE)=1143.726 E(IMPR)=56.521 E(VDW )=1243.239 E(ELEC)=-28997.096 |
| E(HARM)=89.241 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=12.086 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0005 -----------------------
| Etotal =-25711.514 grad(E)=2.706 E(BOND)=552.349 E(ANGL)=258.675 |
| E(DIHE)=1143.176 E(IMPR)=55.907 E(VDW )=1243.149 E(ELEC)=-29079.851 |
| E(HARM)=99.754 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=12.858 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0004 -----------------------
| Etotal =-25732.330 grad(E)=4.067 E(BOND)=583.988 E(ANGL)=259.733 |
| E(DIHE)=1142.887 E(IMPR)=55.965 E(VDW )=1244.118 E(ELEC)=-29145.522 |
| E(HARM)=109.394 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=13.595 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0005 -----------------------
| Etotal =-25847.404 grad(E)=2.949 E(BOND)=613.798 E(ANGL)=250.609 |
| E(DIHE)=1143.528 E(IMPR)=55.711 E(VDW )=1253.529 E(ELEC)=-29319.640 |
| E(HARM)=132.796 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=15.865 |
| 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= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =-25848.047 grad(E)=3.160 E(BOND)=621.758 E(ANGL)=252.165 |
| E(DIHE)=1143.603 E(IMPR)=55.812 E(VDW )=1254.501 E(ELEC)=-29333.707 |
| E(HARM)=134.937 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=16.078 |
| 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= 21 ------ stepsize= 0.0005 -----------------------
| Etotal =-25911.257 grad(E)=3.086 E(BOND)=625.896 E(ANGL)=226.899 |
| E(DIHE)=1143.622 E(IMPR)=54.617 E(VDW )=1265.081 E(ELEC)=-29401.663 |
| E(HARM)=151.443 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=17.073 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0000 -----------------------
| Etotal =-25911.790 grad(E)=2.824 E(BOND)=621.024 E(ANGL)=228.061 |
| E(DIHE)=1143.616 E(IMPR)=54.674 E(VDW )=1264.112 E(ELEC)=-29395.966 |
| E(HARM)=149.958 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=16.981 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0005 -----------------------
| Etotal =-25981.090 grad(E)=2.446 E(BOND)=634.672 E(ANGL)=220.232 |
| E(DIHE)=1142.790 E(IMPR)=53.682 E(VDW )=1270.472 E(ELEC)=-29487.039 |
| E(HARM)=163.048 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=17.018 |
| 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= 24 ------ stepsize= 0.0003 -----------------------
| Etotal =-25991.202 grad(E)=3.436 E(BOND)=663.178 E(ANGL)=220.835 |
| E(DIHE)=1142.352 E(IMPR)=53.380 E(VDW )=1274.584 E(ELEC)=-29537.480 |
| E(HARM)=171.021 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=17.099 |
| 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= 25 ------ stepsize= 0.0005 -----------------------
| Etotal =-26093.003 grad(E)=2.724 E(BOND)=667.874 E(ANGL)=224.063 |
| E(DIHE)=1140.550 E(IMPR)=53.390 E(VDW )=1287.869 E(ELEC)=-29681.905 |
| E(HARM)=195.550 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=17.077 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 879134 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 26 ------ stepsize= 0.0002 -----------------------
| Etotal =-26101.835 grad(E)=3.535 E(BOND)=688.464 E(ANGL)=234.512 |
| E(DIHE)=1139.899 E(IMPR)=53.795 E(VDW )=1294.074 E(ELEC)=-29739.108 |
| E(HARM)=206.450 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=17.185 |
| 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= 27 ------ stepsize= 0.0006 -----------------------
| Etotal =-26175.472 grad(E)=4.001 E(BOND)=648.281 E(ANGL)=245.581 |
| E(DIHE)=1136.726 E(IMPR)=56.290 E(VDW )=1313.092 E(ELEC)=-29845.469 |
| E(HARM)=249.068 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=17.175 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= -0.0002 -----------------------
| Etotal =-26184.668 grad(E)=2.885 E(BOND)=639.174 E(ANGL)=236.583 |
| E(DIHE)=1137.477 E(IMPR)=55.413 E(VDW )=1307.724 E(ELEC)=-29818.772 |
| E(HARM)=237.564 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=17.102 |
| 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= 29 ------ stepsize= 0.0005 -----------------------
| Etotal =-26247.564 grad(E)=2.437 E(BOND)=616.748 E(ANGL)=252.649 |
| E(DIHE)=1134.529 E(IMPR)=57.190 E(VDW )=1313.854 E(ELEC)=-29902.679 |
| E(HARM)=260.386 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=16.824 |
| 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= 30 ------ stepsize= 0.0001 -----------------------
| Etotal =-26248.701 grad(E)=2.774 E(BOND)=619.899 E(ANGL)=256.471 |
| E(DIHE)=1134.084 E(IMPR)=57.522 E(VDW )=1314.955 E(ELEC)=-29915.619 |
| E(HARM)=264.109 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=16.799 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0006 -----------------------
| Etotal =-26313.589 grad(E)=2.738 E(BOND)=619.996 E(ANGL)=272.351 |
| E(DIHE)=1131.225 E(IMPR)=59.675 E(VDW )=1323.834 E(ELEC)=-30030.660 |
| E(HARM)=290.170 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=16.526 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0001 -----------------------
| Etotal =-26314.141 grad(E)=2.995 E(BOND)=624.231 E(ANGL)=275.099 |
| E(DIHE)=1130.947 E(IMPR)=59.943 E(VDW )=1324.842 E(ELEC)=-30042.267 |
| E(HARM)=292.951 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=16.515 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0005 -----------------------
| Etotal =-26394.054 grad(E)=2.571 E(BOND)=606.126 E(ANGL)=260.799 |
| E(DIHE)=1127.918 E(IMPR)=62.523 E(VDW )=1334.114 E(ELEC)=-30130.158 |
| E(HARM)=323.491 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=16.252 |
| 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= 34 ------ stepsize= 0.0002 -----------------------
| Etotal =-26398.353 grad(E)=3.197 E(BOND)=613.762 E(ANGL)=260.761 |
| E(DIHE)=1127.097 E(IMPR)=63.484 E(VDW )=1337.306 E(ELEC)=-30155.966 |
| E(HARM)=333.085 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=16.246 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0006 -----------------------
| Etotal =-26480.551 grad(E)=3.061 E(BOND)=639.046 E(ANGL)=284.143 |
| E(DIHE)=1122.938 E(IMPR)=67.664 E(VDW )=1349.829 E(ELEC)=-30344.244 |
| E(HARM)=377.185 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=16.485 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0000 -----------------------
| Etotal =-26480.617 grad(E)=2.975 E(BOND)=636.729 E(ANGL)=282.965 |
| E(DIHE)=1123.043 E(IMPR)=67.526 E(VDW )=1349.420 E(ELEC)=-30338.995 |
| E(HARM)=375.877 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=16.470 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0006 -----------------------
| Etotal =-26536.244 grad(E)=3.165 E(BOND)=669.029 E(ANGL)=304.629 |
| E(DIHE)=1120.661 E(IMPR)=70.478 E(VDW )=1367.250 E(ELEC)=-30503.826 |
| E(HARM)=413.108 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=17.231 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= -0.0001 -----------------------
| Etotal =-26538.852 grad(E)=2.579 E(BOND)=654.343 E(ANGL)=298.527 |
| E(DIHE)=1121.048 E(IMPR)=69.887 E(VDW )=1363.932 E(ELEC)=-30474.937 |
| E(HARM)=406.288 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=17.066 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0005 -----------------------
| Etotal =-26591.361 grad(E)=2.154 E(BOND)=650.490 E(ANGL)=285.486 |
| E(DIHE)=1119.588 E(IMPR)=70.405 E(VDW )=1373.904 E(ELEC)=-30539.118 |
| E(HARM)=427.164 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=17.525 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-26594.016 grad(E)=2.634 E(BOND)=658.375 E(ANGL)=283.993 |
| E(DIHE)=1119.191 E(IMPR)=70.623 E(VDW )=1376.880 E(ELEC)=-30557.153 |
| E(HARM)=433.309 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=17.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 27912
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-27027.325 grad(E)=2.723 E(BOND)=658.375 E(ANGL)=283.993 |
| E(DIHE)=1119.191 E(IMPR)=70.623 E(VDW )=1376.880 E(ELEC)=-30557.153 |
| E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=17.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-27036.555 grad(E)=2.323 E(BOND)=652.677 E(ANGL)=283.803 |
| E(DIHE)=1119.024 E(IMPR)=70.624 E(VDW )=1376.325 E(ELEC)=-30559.605 |
| E(HARM)=0.003 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=17.628 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0003 -----------------------
| Etotal =-27059.689 grad(E)=1.949 E(BOND)=645.484 E(ANGL)=285.665 |
| E(DIHE)=1118.117 E(IMPR)=70.659 E(VDW )=1373.389 E(ELEC)=-30573.074 |
| E(HARM)=0.144 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=17.307 |
| 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= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-27085.075 grad(E)=1.438 E(BOND)=633.744 E(ANGL)=277.991 |
| E(DIHE)=1117.892 E(IMPR)=70.739 E(VDW )=1373.028 E(ELEC)=-30578.028 |
| E(HARM)=0.342 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=17.024 |
| 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= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-27095.361 grad(E)=2.107 E(BOND)=633.785 E(ANGL)=272.890 |
| E(DIHE)=1117.682 E(IMPR)=70.950 E(VDW )=1372.806 E(ELEC)=-30583.706 |
| E(HARM)=0.796 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=16.742 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0006 -----------------------
| Etotal =-27135.072 grad(E)=1.987 E(BOND)=618.408 E(ANGL)=267.387 |
| E(DIHE)=1117.897 E(IMPR)=72.012 E(VDW )=1374.289 E(ELEC)=-30607.705 |
| E(HARM)=2.400 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=16.321 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0001 -----------------------
| Etotal =-27135.605 grad(E)=2.235 E(BOND)=619.347 E(ANGL)=267.950 |
| E(DIHE)=1117.940 E(IMPR)=72.198 E(VDW )=1374.555 E(ELEC)=-30610.839 |
| E(HARM)=2.698 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=16.283 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0006 -----------------------
| Etotal =-27175.770 grad(E)=2.139 E(BOND)=621.647 E(ANGL)=288.562 |
| E(DIHE)=1116.560 E(IMPR)=74.542 E(VDW )=1375.621 E(ELEC)=-30679.504 |
| E(HARM)=6.359 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=15.926 |
| 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= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-27175.770 grad(E)=2.135 E(BOND)=621.587 E(ANGL)=288.492 |
| E(DIHE)=1116.562 E(IMPR)=74.536 E(VDW )=1375.617 E(ELEC)=-30679.354 |
| E(HARM)=6.349 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=15.926 |
| 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= 10 ------ stepsize= 0.0006 -----------------------
| Etotal =-27213.871 grad(E)=2.060 E(BOND)=626.790 E(ANGL)=299.087 |
| E(DIHE)=1116.181 E(IMPR)=76.995 E(VDW )=1382.119 E(ELEC)=-30745.081 |
| E(HARM)=11.307 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=15.823 |
| 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= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-27213.936 grad(E)=2.147 E(BOND)=628.126 E(ANGL)=299.851 |
| E(DIHE)=1116.167 E(IMPR)=77.116 E(VDW )=1382.430 E(ELEC)=-30747.921 |
| E(HARM)=11.565 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=15.824 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 880162 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 12 ------ stepsize= 0.0006 -----------------------
| Etotal =-27254.971 grad(E)=2.255 E(BOND)=647.760 E(ANGL)=306.981 |
| E(DIHE)=1115.871 E(IMPR)=80.097 E(VDW )=1392.349 E(ELEC)=-30834.358 |
| E(HARM)=18.818 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=15.846 |
| 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= 13 ------ stepsize= 0.0001 -----------------------
| Etotal =-27255.229 grad(E)=2.439 E(BOND)=651.898 E(ANGL)=308.111 |
| E(DIHE)=1115.849 E(IMPR)=80.380 E(VDW )=1393.271 E(ELEC)=-30841.821 |
| E(HARM)=19.557 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=15.857 |
| 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= 14 ------ stepsize= 0.0005 -----------------------
| Etotal =-27307.618 grad(E)=2.115 E(BOND)=675.023 E(ANGL)=318.806 |
| E(DIHE)=1114.050 E(IMPR)=84.361 E(VDW )=1404.268 E(ELEC)=-30952.206 |
| E(HARM)=30.401 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=15.681 |
| 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= 15 ------ stepsize= 0.0002 -----------------------
| Etotal =-27311.448 grad(E)=2.735 E(BOND)=693.273 E(ANGL)=325.722 |
| E(DIHE)=1113.437 E(IMPR)=85.896 E(VDW )=1408.560 E(ELEC)=-30991.503 |
| E(HARM)=35.017 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=15.672 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0005 -----------------------
| Etotal =-27376.015 grad(E)=2.343 E(BOND)=690.926 E(ANGL)=341.388 |
| E(DIHE)=1111.264 E(IMPR)=91.566 E(VDW )=1425.625 E(ELEC)=-31111.665 |
| E(HARM)=55.971 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=15.532 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0001 -----------------------
| Etotal =-27377.514 grad(E)=2.714 E(BOND)=697.151 E(ANGL)=346.529 |
| E(DIHE)=1110.894 E(IMPR)=92.663 E(VDW )=1428.966 E(ELEC)=-31133.288 |
| E(HARM)=60.348 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=15.537 |
| 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= 18 ------ stepsize= 0.0006 -----------------------
| Etotal =-27427.722 grad(E)=3.047 E(BOND)=687.479 E(ANGL)=375.234 |
| E(DIHE)=1108.742 E(IMPR)=99.952 E(VDW )=1448.766 E(ELEC)=-31261.049 |
| E(HARM)=92.613 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=15.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= -0.0001 -----------------------
| Etotal =-27430.344 grad(E)=2.455 E(BOND)=680.351 E(ANGL)=368.195 |
| E(DIHE)=1109.122 E(IMPR)=98.541 E(VDW )=1444.875 E(ELEC)=-31237.507 |
| E(HARM)=86.106 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=15.696 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0005 -----------------------
| Etotal =-27480.927 grad(E)=2.304 E(BOND)=664.734 E(ANGL)=385.175 |
| E(DIHE)=1106.495 E(IMPR)=102.387 E(VDW )=1456.771 E(ELEC)=-31326.309 |
| E(HARM)=110.251 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=15.388 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0001 -----------------------
| Etotal =-27482.882 grad(E)=2.766 E(BOND)=668.840 E(ANGL)=390.588 |
| E(DIHE)=1105.879 E(IMPR)=103.380 E(VDW )=1459.874 E(ELEC)=-31347.825 |
| E(HARM)=116.595 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=15.337 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 880962 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-27549.496 grad(E)=2.597 E(BOND)=641.861 E(ANGL)=395.604 |
| E(DIHE)=1102.613 E(IMPR)=106.178 E(VDW )=1478.696 E(ELEC)=-31445.461 |
| E(HARM)=152.277 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=14.716 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0002 -----------------------
| Etotal =-27554.523 grad(E)=3.302 E(BOND)=645.344 E(ANGL)=400.852 |
| E(DIHE)=1101.489 E(IMPR)=107.368 E(VDW )=1486.168 E(ELEC)=-31481.451 |
| E(HARM)=166.663 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=14.565 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0005 -----------------------
| Etotal =-27623.927 grad(E)=2.931 E(BOND)=636.879 E(ANGL)=411.218 |
| E(DIHE)=1098.562 E(IMPR)=110.811 E(VDW )=1518.918 E(ELEC)=-31646.444 |
| E(HARM)=227.386 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=14.570 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0000 -----------------------
| Etotal =-27624.012 grad(E)=2.848 E(BOND)=635.462 E(ANGL)=410.426 |
| E(DIHE)=1098.653 E(IMPR)=110.674 E(VDW )=1517.706 E(ELEC)=-31640.752 |
| E(HARM)=225.131 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=14.561 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0005 -----------------------
| Etotal =-27679.972 grad(E)=2.581 E(BOND)=647.558 E(ANGL)=408.032 |
| E(DIHE)=1097.348 E(IMPR)=110.985 E(VDW )=1538.530 E(ELEC)=-31763.960 |
| E(HARM)=264.150 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=14.778 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0000 -----------------------
| Etotal =-27679.972 grad(E)=2.587 E(BOND)=647.687 E(ANGL)=408.043 |
| E(DIHE)=1097.345 E(IMPR)=110.986 E(VDW )=1538.581 E(ELEC)=-31764.246 |
| E(HARM)=264.245 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=14.779 |
| 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= 28 ------ stepsize= 0.0005 -----------------------
| Etotal =-27727.967 grad(E)=2.267 E(BOND)=682.697 E(ANGL)=404.347 |
| E(DIHE)=1095.423 E(IMPR)=110.089 E(VDW )=1558.115 E(ELEC)=-31900.667 |
| E(HARM)=304.898 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=14.947 |
| 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= 29 ------ stepsize= 0.0000 -----------------------
| Etotal =-27728.011 grad(E)=2.337 E(BOND)=684.907 E(ANGL)=404.425 |
| E(DIHE)=1095.365 E(IMPR)=110.070 E(VDW )=1558.765 E(ELEC)=-31904.937 |
| E(HARM)=306.230 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=14.957 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0005 -----------------------
| Etotal =-27773.236 grad(E)=1.978 E(BOND)=715.142 E(ANGL)=386.291 |
| E(DIHE)=1094.542 E(IMPR)=107.587 E(VDW )=1573.034 E(ELEC)=-32002.129 |
| E(HARM)=334.345 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=15.323 |
| 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= 31 ------ stepsize= 0.0001 -----------------------
| Etotal =-27774.311 grad(E)=2.293 E(BOND)=725.994 E(ANGL)=384.083 |
| E(DIHE)=1094.402 E(IMPR)=107.202 E(VDW )=1575.772 E(ELEC)=-32019.699 |
| E(HARM)=339.651 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=15.413 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 881887 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 32 ------ stepsize= 0.0006 -----------------------
| Etotal =-27821.938 grad(E)=2.329 E(BOND)=733.320 E(ANGL)=360.267 |
| E(DIHE)=1094.673 E(IMPR)=103.576 E(VDW )=1592.716 E(ELEC)=-32096.995 |
| E(HARM)=370.825 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=16.152 |
| 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= 33 ------ stepsize= 0.0000 -----------------------
| Etotal =-27822.190 grad(E)=2.501 E(BOND)=736.292 E(ANGL)=359.058 |
| E(DIHE)=1094.704 E(IMPR)=103.341 E(VDW )=1594.134 E(ELEC)=-32103.038 |
| E(HARM)=373.387 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=16.222 |
| 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= 34 ------ stepsize= 0.0005 -----------------------
| Etotal =-27866.220 grad(E)=2.242 E(BOND)=710.694 E(ANGL)=345.987 |
| E(DIHE)=1093.875 E(IMPR)=100.610 E(VDW )=1609.191 E(ELEC)=-32154.823 |
| E(HARM)=405.283 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=17.004 |
| 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= 35 ------ stepsize= 0.0000 -----------------------
| Etotal =-27866.501 grad(E)=2.067 E(BOND)=710.106 E(ANGL)=346.300 |
| E(DIHE)=1093.926 E(IMPR)=100.765 E(VDW )=1607.987 E(ELEC)=-32150.997 |
| E(HARM)=402.810 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=16.936 |
| 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= 36 ------ stepsize= 0.0005 -----------------------
| Etotal =-27899.445 grad(E)=1.757 E(BOND)=676.611 E(ANGL)=340.471 |
| E(DIHE)=1093.338 E(IMPR)=100.143 E(VDW )=1618.386 E(ELEC)=-32173.556 |
| E(HARM)=422.706 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=17.571 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0001 -----------------------
| Etotal =-27899.732 grad(E)=1.924 E(BOND)=675.512 E(ANGL)=340.353 |
| E(DIHE)=1093.284 E(IMPR)=100.108 E(VDW )=1619.525 E(ELEC)=-32175.878 |
| E(HARM)=424.833 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=17.644 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0006 -----------------------
| Etotal =-27925.891 grad(E)=1.952 E(BOND)=649.655 E(ANGL)=334.706 |
| E(DIHE)=1093.184 E(IMPR)=100.112 E(VDW )=1629.070 E(ELEC)=-32195.804 |
| E(HARM)=440.936 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=18.165 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0000 -----------------------
| Etotal =-27926.105 grad(E)=1.784 E(BOND)=649.997 E(ANGL)=334.803 |
| E(DIHE)=1093.189 E(IMPR)=100.094 E(VDW )=1628.229 E(ELEC)=-32194.146 |
| E(HARM)=439.547 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=18.116 |
| 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= 40 ------ stepsize= 0.0005 -----------------------
| Etotal =-27953.450 grad(E)=1.531 E(BOND)=648.645 E(ANGL)=334.806 |
| E(DIHE)=1091.775 E(IMPR)=101.069 E(VDW )=1632.045 E(ELEC)=-32235.107 |
| E(HARM)=452.323 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=18.140 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR>
X-PLOR> vector do (mass =50) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (mass=1000) (resname ani)
SELRPN: 0 atoms have been selected out of 9304
X-PLOR> vector do (fbeta = 0) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani)
SELRPN: 9304 atoms have been selected out of 9304
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3583 atoms have been selected out of 9304
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
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= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.51007 -0.18214 -12.56908
velocity [A/ps] : -0.00013 0.01914 -0.00283
ang. mom. [amu A/ps] : -13784.58879 117766.87186 248460.65702
kin. ener. [Kcal/mol] : 0.20817
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.51007 -0.18214 -12.56908
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-25658.963 E(kin)=2746.810 temperature=99.044 |
| Etotal =-28405.773 grad(E)=1.608 E(BOND)=648.645 E(ANGL)=334.806 |
| E(DIHE)=1091.775 E(IMPR)=101.069 E(VDW )=1632.045 E(ELEC)=-32235.107 |
| E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=18.140 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 883075 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 883989 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-23054.800 E(kin)=2447.368 temperature=88.247 |
| Etotal =-25502.169 grad(E)=16.264 E(BOND)=1552.948 E(ANGL)=946.315 |
| E(DIHE)=1090.069 E(IMPR)=148.928 E(VDW )=1579.482 E(ELEC)=-31739.723 |
| E(HARM)=892.060 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=23.622 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-24047.819 E(kin)=2353.392 temperature=84.858 |
| Etotal =-26401.211 grad(E)=13.244 E(BOND)=1205.361 E(ANGL)=765.732 |
| E(DIHE)=1088.255 E(IMPR)=127.900 E(VDW )=1679.218 E(ELEC)=-31983.686 |
| E(HARM)=687.547 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=23.093 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=823.955 E(kin)=280.329 temperature=10.108 |
| Etotal =678.186 grad(E)=2.359 E(BOND)=157.253 E(ANGL)=137.801 |
| E(DIHE)=3.859 E(IMPR)=13.271 E(VDW )=64.726 E(ELEC)=218.896 |
| E(HARM)=309.919 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=3.180 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884353 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 883849 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-23392.095 E(kin)=2806.849 temperature=101.209 |
| Etotal =-26198.945 grad(E)=15.304 E(BOND)=1248.079 E(ANGL)=921.809 |
| E(DIHE)=1079.800 E(IMPR)=154.360 E(VDW )=1796.280 E(ELEC)=-32262.255 |
| E(HARM)=836.367 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=21.346 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23176.092 E(kin)=2841.709 temperature=102.466 |
| Etotal =-26017.801 grad(E)=14.501 E(BOND)=1282.658 E(ANGL)=882.972 |
| E(DIHE)=1081.794 E(IMPR)=156.920 E(VDW )=1664.128 E(ELEC)=-32029.964 |
| E(HARM)=916.909 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=20.350 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=113.814 E(kin)=197.611 temperature=7.125 |
| Etotal =227.109 grad(E)=1.574 E(BOND)=147.695 E(ANGL)=101.908 |
| E(DIHE)=2.042 E(IMPR)=3.456 E(VDW )=56.795 E(ELEC)=161.970 |
| E(HARM)=52.772 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=1.182 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-23611.956 E(kin)=2597.550 temperature=93.662 |
| Etotal =-26209.506 grad(E)=13.872 E(BOND)=1244.010 E(ANGL)=824.352 |
| E(DIHE)=1085.025 E(IMPR)=142.410 E(VDW )=1671.673 E(ELEC)=-32006.825 |
| E(HARM)=802.228 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=21.721 |
| 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 100 steps -----------------------
| E(kin)+E(total)=732.055 E(kin)=344.138 temperature=12.409 |
| Etotal =540.840 grad(E)=2.102 E(BOND)=157.368 E(ANGL)=134.623 |
| E(DIHE)=4.468 E(IMPR)=17.452 E(VDW )=61.356 E(ELEC)=193.934 |
| E(HARM)=250.138 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=2.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 883067 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 882814 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-23420.832 E(kin)=2921.761 temperature=105.352 |
| Etotal =-26342.592 grad(E)=13.001 E(BOND)=1173.067 E(ANGL)=761.014 |
| E(DIHE)=1093.771 E(IMPR)=141.098 E(VDW )=1598.039 E(ELEC)=-31967.986 |
| E(HARM)=828.963 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=23.644 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23407.254 E(kin)=2781.471 temperature=100.294 |
| Etotal =-26188.725 grad(E)=14.106 E(BOND)=1254.124 E(ANGL)=846.748 |
| E(DIHE)=1087.379 E(IMPR)=147.441 E(VDW )=1706.929 E(ELEC)=-32089.115 |
| E(HARM)=827.781 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=23.049 |
| 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)=25.812 E(kin)=161.078 temperature=5.808 |
| Etotal =155.515 grad(E)=1.334 E(BOND)=129.260 E(ANGL)=73.440 |
| E(DIHE)=4.281 E(IMPR)=4.313 E(VDW )=70.894 E(ELEC)=78.852 |
| E(HARM)=10.664 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=1.223 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-23543.722 E(kin)=2658.857 temperature=95.873 |
| Etotal =-26202.579 grad(E)=13.950 E(BOND)=1247.381 E(ANGL)=831.817 |
| E(DIHE)=1085.810 E(IMPR)=144.087 E(VDW )=1683.425 E(ELEC)=-32034.255 |
| E(HARM)=810.746 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=22.164 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=605.643 E(kin)=308.415 temperature=11.121 |
| Etotal =450.736 grad(E)=1.884 E(BOND)=148.667 E(ANGL)=118.286 |
| E(DIHE)=4.544 E(IMPR)=14.659 E(VDW )=66.792 E(ELEC)=169.266 |
| E(HARM)=204.684 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=2.445 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 883041 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 883614 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-23535.809 E(kin)=2680.434 temperature=96.651 |
| Etotal =-26216.243 grad(E)=14.441 E(BOND)=1265.916 E(ANGL)=808.060 |
| E(DIHE)=1095.747 E(IMPR)=133.873 E(VDW )=1719.604 E(ELEC)=-32095.343 |
| E(HARM)=826.267 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=23.613 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23488.456 E(kin)=2790.051 temperature=100.603 |
| Etotal =-26278.507 grad(E)=14.060 E(BOND)=1223.688 E(ANGL)=812.883 |
| E(DIHE)=1095.783 E(IMPR)=140.648 E(VDW )=1646.150 E(ELEC)=-32058.223 |
| E(HARM)=833.931 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=20.447 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.490 E(kin)=112.684 temperature=4.063 |
| Etotal =106.125 grad(E)=0.722 E(BOND)=110.986 E(ANGL)=45.161 |
| E(DIHE)=0.583 E(IMPR)=2.656 E(VDW )=41.649 E(ELEC)=76.602 |
| E(HARM)=8.957 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=1.532 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-23529.905 E(kin)=2691.656 temperature=97.055 |
| Etotal =-26221.561 grad(E)=13.978 E(BOND)=1241.458 E(ANGL)=827.084 |
| E(DIHE)=1088.303 E(IMPR)=143.227 E(VDW )=1674.106 E(ELEC)=-32040.247 |
| E(HARM)=816.542 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=21.735 |
| 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 200 steps -----------------------
| E(kin)+E(total)=525.203 E(kin)=278.821 temperature=10.054 |
| Etotal =395.308 grad(E)=1.672 E(BOND)=140.575 E(ANGL)=105.218 |
| E(DIHE)=5.850 E(IMPR)=12.851 E(VDW )=63.562 E(ELEC)=151.865 |
| E(HARM)=177.602 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=2.371 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50647 -0.17954 -12.57229
velocity [A/ps] : -0.02545 0.00665 -0.00226
ang. mom. [amu A/ps] :-141285.81400 406.37943 46375.46360
kin. ener. [Kcal/mol] : 0.38755
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: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3583 atoms have been selected out of 9304
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
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= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50647 -0.17954 -12.57229
velocity [A/ps] : 0.00038 0.00985 0.00891
ang. mom. [amu A/ps] :-395432.41559-227010.49031 24095.32925
kin. ener. [Kcal/mol] : 0.09811
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50647 -0.17954 -12.57229
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-21494.100 E(kin)=5548.410 temperature=200.064 |
| Etotal =-27042.509 grad(E)=14.167 E(BOND)=1265.916 E(ANGL)=808.060 |
| E(DIHE)=1095.747 E(IMPR)=133.873 E(VDW )=1719.604 E(ELEC)=-32095.343 |
| E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=23.613 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 883810 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884245 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884517 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-17830.767 E(kin)=5224.929 temperature=188.400 |
| Etotal =-23055.697 grad(E)=23.343 E(BOND)=2425.307 E(ANGL)=1546.349 |
| E(DIHE)=1092.660 E(IMPR)=184.238 E(VDW )=1536.863 E(ELEC)=-31515.583 |
| E(HARM)=1632.772 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=32.511 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-19277.612 E(kin)=4948.467 temperature=178.431 |
| Etotal =-24226.078 grad(E)=21.110 E(BOND)=2017.954 E(ANGL)=1332.931 |
| E(DIHE)=1094.515 E(IMPR)=157.408 E(VDW )=1738.710 E(ELEC)=-31898.303 |
| E(HARM)=1295.592 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=26.592 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1186.201 E(kin)=345.337 temperature=12.452 |
| Etotal =997.018 grad(E)=1.854 E(BOND)=207.066 E(ANGL)=174.589 |
| E(DIHE)=3.003 E(IMPR)=12.372 E(VDW )=110.283 E(ELEC)=261.123 |
| E(HARM)=559.796 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=2.914 |
| 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 884758 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884537 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-17896.458 E(kin)=5547.267 temperature=200.022 |
| Etotal =-23443.726 grad(E)=23.481 E(BOND)=2217.303 E(ANGL)=1542.361 |
| E(DIHE)=1097.398 E(IMPR)=172.798 E(VDW )=1874.135 E(ELEC)=-31849.796 |
| E(HARM)=1459.587 E(CDIH)=10.667 E(NCS )=0.000 E(NOE )=31.822 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17804.553 E(kin)=5568.664 temperature=200.794 |
| Etotal =-23373.216 grad(E)=22.678 E(BOND)=2203.675 E(ANGL)=1484.016 |
| E(DIHE)=1095.905 E(IMPR)=180.903 E(VDW )=1716.254 E(ELEC)=-31638.529 |
| E(HARM)=1548.451 E(CDIH)=8.025 E(NCS )=0.000 E(NOE )=28.083 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.695 E(kin)=191.162 temperature=6.893 |
| Etotal =192.995 grad(E)=1.025 E(BOND)=154.806 E(ANGL)=104.551 |
| E(DIHE)=4.205 E(IMPR)=5.183 E(VDW )=110.793 E(ELEC)=148.403 |
| E(HARM)=41.862 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=3.849 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-18541.082 E(kin)=5258.565 temperature=189.612 |
| Etotal =-23799.647 grad(E)=21.894 E(BOND)=2110.815 E(ANGL)=1408.474 |
| E(DIHE)=1095.210 E(IMPR)=169.156 E(VDW )=1727.482 E(ELEC)=-31768.416 |
| E(HARM)=1422.022 E(CDIH)=8.274 E(NCS )=0.000 E(NOE )=27.338 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=1116.758 E(kin)=417.206 temperature=15.044 |
| Etotal =835.158 grad(E)=1.691 E(BOND)=205.046 E(ANGL)=162.520 |
| E(DIHE)=3.719 E(IMPR)=15.099 E(VDW )=111.107 E(ELEC)=248.948 |
| E(HARM)=416.589 E(CDIH)=1.788 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 883977 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884027 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884245 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-17887.033 E(kin)=5522.658 temperature=199.135 |
| Etotal =-23409.691 grad(E)=22.601 E(BOND)=2147.722 E(ANGL)=1429.897 |
| E(DIHE)=1106.025 E(IMPR)=157.816 E(VDW )=1677.743 E(ELEC)=-31491.862 |
| E(HARM)=1532.258 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=23.562 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17937.287 E(kin)=5543.270 temperature=199.878 |
| Etotal =-23480.557 grad(E)=22.496 E(BOND)=2173.911 E(ANGL)=1461.811 |
| E(DIHE)=1096.231 E(IMPR)=166.224 E(VDW )=1751.207 E(ELEC)=-31637.312 |
| E(HARM)=1471.455 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=27.203 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.219 E(kin)=155.595 temperature=5.610 |
| Etotal =153.939 grad(E)=0.821 E(BOND)=138.634 E(ANGL)=77.384 |
| E(DIHE)=4.338 E(IMPR)=4.562 E(VDW )=52.914 E(ELEC)=82.517 |
| E(HARM)=47.952 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=2.363 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-18339.817 E(kin)=5353.467 temperature=193.034 |
| Etotal =-23693.284 grad(E)=22.095 E(BOND)=2131.847 E(ANGL)=1426.253 |
| E(DIHE)=1095.551 E(IMPR)=168.178 E(VDW )=1735.390 E(ELEC)=-31724.715 |
| E(HARM)=1438.499 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=27.293 |
| 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 150 steps -----------------------
| E(kin)+E(total)=955.438 E(kin)=376.993 temperature=13.594 |
| Etotal =703.931 grad(E)=1.487 E(BOND)=187.937 E(ANGL)=142.257 |
| E(DIHE)=3.966 E(IMPR)=12.682 E(VDW )=96.375 E(ELEC)=217.729 |
| E(HARM)=342.063 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=3.163 |
| 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 884477 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884258 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-18039.039 E(kin)=5680.481 temperature=204.826 |
| Etotal =-23719.521 grad(E)=21.617 E(BOND)=2046.311 E(ANGL)=1378.188 |
| E(DIHE)=1103.317 E(IMPR)=165.027 E(VDW )=1814.925 E(ELEC)=-31660.018 |
| E(HARM)=1392.605 E(CDIH)=10.644 E(NCS )=0.000 E(NOE )=29.480 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17944.800 E(kin)=5575.315 temperature=201.034 |
| Etotal =-23520.115 grad(E)=22.487 E(BOND)=2162.503 E(ANGL)=1448.782 |
| E(DIHE)=1104.330 E(IMPR)=168.211 E(VDW )=1722.702 E(ELEC)=-31630.783 |
| E(HARM)=1465.039 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=29.595 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=49.526 E(kin)=112.372 temperature=4.052 |
| Etotal =120.940 grad(E)=0.543 E(BOND)=128.056 E(ANGL)=50.529 |
| E(DIHE)=2.156 E(IMPR)=3.835 E(VDW )=55.725 E(ELEC)=102.853 |
| E(HARM)=48.045 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=2.654 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-18241.063 E(kin)=5408.929 temperature=195.034 |
| Etotal =-23649.992 grad(E)=22.193 E(BOND)=2139.511 E(ANGL)=1431.885 |
| E(DIHE)=1097.745 E(IMPR)=168.186 E(VDW )=1732.218 E(ELEC)=-31701.232 |
| E(HARM)=1445.134 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=27.868 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=845.291 E(kin)=344.931 temperature=12.437 |
| Etotal =617.186 grad(E)=1.327 E(BOND)=175.403 E(ANGL)=126.139 |
| E(DIHE)=5.235 E(IMPR)=11.149 E(VDW )=88.163 E(ELEC)=199.634 |
| E(HARM)=297.430 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=3.203 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50792 -0.17933 -12.57455
velocity [A/ps] : 0.02176 -0.01274 -0.00096
ang. mom. [amu A/ps] : 8460.28721 128965.75696-460299.02373
kin. ener. [Kcal/mol] : 0.35400
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: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3583 atoms have been selected out of 9304
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
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= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50792 -0.17933 -12.57455
velocity [A/ps] : -0.01141 -0.02348 -0.00660
ang. mom. [amu A/ps] : 10956.37992-288199.27388 -87197.45944
kin. ener. [Kcal/mol] : 0.40303
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50792 -0.17933 -12.57455
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-16824.925 E(kin)=8287.201 temperature=298.818 |
| Etotal =-25112.126 grad(E)=21.203 E(BOND)=2046.311 E(ANGL)=1378.188 |
| E(DIHE)=1103.317 E(IMPR)=165.027 E(VDW )=1814.925 E(ELEC)=-31660.018 |
| E(HARM)=0.000 E(CDIH)=10.644 E(NCS )=0.000 E(NOE )=29.480 |
| 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 884584 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885091 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-12098.397 E(kin)=7921.093 temperature=285.617 |
| Etotal =-20019.490 grad(E)=29.530 E(BOND)=3378.343 E(ANGL)=2130.710 |
| E(DIHE)=1110.593 E(IMPR)=193.405 E(VDW )=1531.231 E(ELEC)=-30770.946 |
| E(HARM)=2363.997 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=32.038 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14024.937 E(kin)=7545.064 temperature=272.059 |
| Etotal =-21570.001 grad(E)=26.974 E(BOND)=2855.903 E(ANGL)=1924.587 |
| E(DIHE)=1103.943 E(IMPR)=178.647 E(VDW )=1773.647 E(ELEC)=-31321.369 |
| E(HARM)=1867.929 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=35.121 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1559.663 E(kin)=404.210 temperature=14.575 |
| Etotal =1340.154 grad(E)=1.731 E(BOND)=243.994 E(ANGL)=186.670 |
| E(DIHE)=5.866 E(IMPR)=7.830 E(VDW )=171.407 E(ELEC)=388.155 |
| E(HARM)=808.397 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=2.915 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 885326 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885191 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885084 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-12177.003 E(kin)=8284.305 temperature=298.714 |
| Etotal =-20461.308 grad(E)=29.456 E(BOND)=3173.044 E(ANGL)=2265.770 |
| E(DIHE)=1103.469 E(IMPR)=195.689 E(VDW )=1888.144 E(ELEC)=-31241.750 |
| E(HARM)=2107.171 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=27.205 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-12087.498 E(kin)=8343.428 temperature=300.846 |
| Etotal =-20430.925 grad(E)=28.692 E(BOND)=3138.676 E(ANGL)=2140.128 |
| E(DIHE)=1101.045 E(IMPR)=196.294 E(VDW )=1699.991 E(ELEC)=-30922.555 |
| E(HARM)=2167.480 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=34.622 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=50.466 E(kin)=174.871 temperature=6.305 |
| Etotal =180.889 grad(E)=0.878 E(BOND)=145.521 E(ANGL)=112.697 |
| E(DIHE)=3.017 E(IMPR)=5.778 E(VDW )=98.697 E(ELEC)=167.087 |
| E(HARM)=45.443 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=3.007 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13056.217 E(kin)=7944.246 temperature=286.452 |
| Etotal =-21000.463 grad(E)=27.833 E(BOND)=2997.290 E(ANGL)=2032.358 |
| E(DIHE)=1102.494 E(IMPR)=187.470 E(VDW )=1736.819 E(ELEC)=-31121.962 |
| E(HARM)=2017.705 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=34.871 |
| 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 100 steps -----------------------
| E(kin)+E(total)=1468.321 E(kin)=506.289 temperature=18.256 |
| Etotal =1112.987 grad(E)=1.619 E(BOND)=245.652 E(ANGL)=188.116 |
| E(DIHE)=4.884 E(IMPR)=11.189 E(VDW )=144.627 E(ELEC)=359.241 |
| E(HARM)=591.792 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=2.972 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 885083 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885110 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-12275.735 E(kin)=8331.281 temperature=300.408 |
| Etotal =-20607.016 grad(E)=28.278 E(BOND)=3018.060 E(ANGL)=2077.672 |
| E(DIHE)=1091.096 E(IMPR)=195.174 E(VDW )=1712.694 E(ELEC)=-30935.553 |
| E(HARM)=2183.887 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=42.867 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12268.666 E(kin)=8334.873 temperature=300.537 |
| Etotal =-20603.538 grad(E)=28.477 E(BOND)=3091.125 E(ANGL)=2118.079 |
| E(DIHE)=1092.456 E(IMPR)=189.216 E(VDW )=1811.204 E(ELEC)=-31034.550 |
| E(HARM)=2080.084 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=34.158 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=39.702 E(kin)=146.996 temperature=5.300 |
| Etotal =145.379 grad(E)=0.764 E(BOND)=128.999 E(ANGL)=95.335 |
| E(DIHE)=3.373 E(IMPR)=3.423 E(VDW )=68.234 E(ELEC)=95.082 |
| E(HARM)=38.140 E(CDIH)=4.636 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12793.700 E(kin)=8074.455 temperature=291.147 |
| Etotal =-20868.155 grad(E)=28.048 E(BOND)=3028.568 E(ANGL)=2060.932 |
| E(DIHE)=1099.148 E(IMPR)=188.052 E(VDW )=1761.614 E(ELEC)=-31092.825 |
| E(HARM)=2038.498 E(CDIH)=13.225 E(NCS )=0.000 E(NOE )=34.633 |
| 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 150 steps -----------------------
| E(kin)+E(total)=1255.256 E(kin)=460.432 temperature=16.602 |
| Etotal =931.602 grad(E)=1.426 E(BOND)=218.480 E(ANGL)=168.090 |
| E(DIHE)=6.487 E(IMPR)=9.383 E(VDW )=129.330 E(ELEC)=301.244 |
| E(HARM)=484.591 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=3.807 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 885226 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885041 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885063 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12481.011 E(kin)=8618.281 temperature=310.756 |
| Etotal =-21099.291 grad(E)=27.157 E(BOND)=2914.043 E(ANGL)=1934.375 |
| E(DIHE)=1103.445 E(IMPR)=178.333 E(VDW )=1830.502 E(ELEC)=-31111.645 |
| E(HARM)=1999.482 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=43.847 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12295.477 E(kin)=8360.719 temperature=301.469 |
| Etotal =-20656.195 grad(E)=28.457 E(BOND)=3093.647 E(ANGL)=2082.481 |
| E(DIHE)=1098.283 E(IMPR)=182.888 E(VDW )=1772.937 E(ELEC)=-31100.970 |
| E(HARM)=2159.104 E(CDIH)=14.332 E(NCS )=0.000 E(NOE )=41.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=73.373 E(kin)=126.003 temperature=4.543 |
| Etotal =165.267 grad(E)=0.604 E(BOND)=112.192 E(ANGL)=82.985 |
| E(DIHE)=3.558 E(IMPR)=6.988 E(VDW )=24.092 E(ELEC)=96.219 |
| E(HARM)=85.486 E(CDIH)=3.834 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-12669.144 E(kin)=8146.021 temperature=293.728 |
| Etotal =-20815.165 grad(E)=28.150 E(BOND)=3044.838 E(ANGL)=2066.319 |
| E(DIHE)=1098.932 E(IMPR)=186.761 E(VDW )=1764.445 E(ELEC)=-31094.861 |
| E(HARM)=2068.650 E(CDIH)=13.502 E(NCS )=0.000 E(NOE )=36.250 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=1108.891 E(kin)=422.294 temperature=15.227 |
| Etotal =816.189 grad(E)=1.284 E(BOND)=199.352 E(ANGL)=151.655 |
| E(DIHE)=5.905 E(IMPR)=9.124 E(VDW )=112.756 E(ELEC)=265.307 |
| E(HARM)=425.059 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=4.461 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50489 -0.18086 -12.57438
velocity [A/ps] : 0.00624 0.00731 -0.01309
ang. mom. [amu A/ps] :-355674.53716-318306.08702 391304.29140
kin. ener. [Kcal/mol] : 0.14669
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: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3583 atoms have been selected out of 9304
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
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= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50489 -0.18086 -12.57438
velocity [A/ps] : -0.00870 0.00651 0.02320
ang. mom. [amu A/ps] : 18374.38337 1875.47661 -72627.02129
kin. ener. [Kcal/mol] : 0.36488
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50489 -0.18086 -12.57438
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-11898.409 E(kin)=11200.365 temperature=403.861 |
| Etotal =-23098.774 grad(E)=26.653 E(BOND)=2914.043 E(ANGL)=1934.375 |
| E(DIHE)=1103.445 E(IMPR)=178.333 E(VDW )=1830.502 E(ELEC)=-31111.645 |
| E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=43.847 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884986 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885895 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886545 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-6460.007 E(kin)=10704.960 temperature=385.997 |
| Etotal =-17164.967 grad(E)=33.589 E(BOND)=4178.075 E(ANGL)=2771.852 |
| E(DIHE)=1107.633 E(IMPR)=222.532 E(VDW )=1508.629 E(ELEC)=-30121.194 |
| E(HARM)=3109.454 E(CDIH)=17.926 E(NCS )=0.000 E(NOE )=40.125 |
| 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)=-8840.255 E(kin)=10194.303 temperature=367.584 |
| Etotal =-19034.558 grad(E)=31.597 E(BOND)=3721.841 E(ANGL)=2509.337 |
| E(DIHE)=1102.364 E(IMPR)=196.129 E(VDW )=1701.463 E(ELEC)=-30705.925 |
| E(HARM)=2380.372 E(CDIH)=15.079 E(NCS )=0.000 E(NOE )=44.783 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1811.720 E(kin)=412.770 temperature=14.884 |
| Etotal =1636.371 grad(E)=1.599 E(BOND)=263.561 E(ANGL)=210.115 |
| E(DIHE)=1.996 E(IMPR)=14.576 E(VDW )=203.077 E(ELEC)=399.691 |
| E(HARM)=1052.954 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=4.448 |
| 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 886754 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886751 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886157 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-6526.934 E(kin)=11029.120 temperature=397.686 |
| Etotal =-17556.054 grad(E)=34.408 E(BOND)=4088.074 E(ANGL)=2961.153 |
| E(DIHE)=1109.128 E(IMPR)=209.101 E(VDW )=1981.371 E(ELEC)=-30708.284 |
| E(HARM)=2731.751 E(CDIH)=24.393 E(NCS )=0.000 E(NOE )=47.259 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6424.543 E(kin)=11117.792 temperature=400.883 |
| Etotal =-17542.335 grad(E)=33.466 E(BOND)=4078.317 E(ANGL)=2810.583 |
| E(DIHE)=1109.762 E(IMPR)=223.459 E(VDW )=1736.023 E(ELEC)=-30332.748 |
| E(HARM)=2778.278 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=37.055 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.571 E(kin)=156.900 temperature=5.657 |
| Etotal =166.801 grad(E)=0.676 E(BOND)=136.988 E(ANGL)=115.758 |
| E(DIHE)=4.205 E(IMPR)=6.639 E(VDW )=137.776 E(ELEC)=197.174 |
| E(HARM)=89.273 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=5.818 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-7632.399 E(kin)=10656.047 temperature=384.234 |
| Etotal =-18288.446 grad(E)=32.531 E(BOND)=3900.079 E(ANGL)=2659.960 |
| E(DIHE)=1106.063 E(IMPR)=209.794 E(VDW )=1718.743 E(ELEC)=-30519.337 |
| E(HARM)=2579.325 E(CDIH)=16.008 E(NCS )=0.000 E(NOE )=40.919 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=1761.097 E(kin)=557.410 temperature=20.099 |
| Etotal =1381.828 grad(E)=1.543 E(BOND)=275.470 E(ANGL)=226.851 |
| E(DIHE)=4.951 E(IMPR)=17.748 E(VDW )=174.385 E(ELEC)=366.238 |
| E(HARM)=773.255 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=6.461 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 885348 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884879 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884715 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-6600.149 E(kin)=10981.666 temperature=395.975 |
| Etotal =-17581.815 grad(E)=33.573 E(BOND)=4035.540 E(ANGL)=2735.849 |
| E(DIHE)=1116.597 E(IMPR)=216.637 E(VDW )=1623.218 E(ELEC)=-30088.393 |
| E(HARM)=2713.267 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=47.500 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6664.702 E(kin)=11100.978 temperature=400.277 |
| Etotal =-17765.680 grad(E)=33.273 E(BOND)=4023.579 E(ANGL)=2741.977 |
| E(DIHE)=1117.069 E(IMPR)=210.762 E(VDW )=1787.059 E(ELEC)=-30413.607 |
| E(HARM)=2701.580 E(CDIH)=19.661 E(NCS )=0.000 E(NOE )=46.239 |
| 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)=52.963 E(kin)=173.012 temperature=6.238 |
| Etotal =174.608 grad(E)=0.809 E(BOND)=113.631 E(ANGL)=109.299 |
| E(DIHE)=5.792 E(IMPR)=7.352 E(VDW )=114.963 E(ELEC)=181.237 |
| E(HARM)=22.184 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=2.894 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-7309.833 E(kin)=10804.358 temperature=389.582 |
| Etotal =-18114.191 grad(E)=32.778 E(BOND)=3941.246 E(ANGL)=2687.299 |
| E(DIHE)=1109.732 E(IMPR)=210.117 E(VDW )=1741.515 E(ELEC)=-30484.093 |
| E(HARM)=2620.077 E(CDIH)=17.226 E(NCS )=0.000 E(NOE )=42.692 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=1508.865 E(kin)=510.986 temperature=18.425 |
| Etotal =1159.249 grad(E)=1.388 E(BOND)=241.418 E(ANGL)=199.460 |
| E(DIHE)=7.379 E(IMPR)=15.107 E(VDW )=160.362 E(ELEC)=320.708 |
| E(HARM)=634.114 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=6.076 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884971 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885282 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885753 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6759.036 E(kin)=11407.822 temperature=411.341 |
| Etotal =-18166.858 grad(E)=32.042 E(BOND)=3886.428 E(ANGL)=2572.834 |
| E(DIHE)=1113.635 E(IMPR)=209.116 E(VDW )=1828.745 E(ELEC)=-30432.756 |
| E(HARM)=2593.522 E(CDIH)=14.826 E(NCS )=0.000 E(NOE )=46.792 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6594.567 E(kin)=11128.697 temperature=401.277 |
| Etotal =-17723.265 grad(E)=33.262 E(BOND)=4025.916 E(ANGL)=2754.061 |
| E(DIHE)=1112.298 E(IMPR)=216.557 E(VDW )=1709.854 E(ELEC)=-30339.307 |
| E(HARM)=2737.774 E(CDIH)=17.112 E(NCS )=0.000 E(NOE )=42.471 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=71.498 E(kin)=137.293 temperature=4.951 |
| Etotal =171.148 grad(E)=0.663 E(BOND)=109.082 E(ANGL)=106.181 |
| E(DIHE)=2.635 E(IMPR)=5.806 E(VDW )=76.519 E(ELEC)=127.372 |
| E(HARM)=83.534 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=6.011 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7131.017 E(kin)=10885.443 temperature=392.505 |
| Etotal =-18016.459 grad(E)=32.899 E(BOND)=3962.413 E(ANGL)=2703.989 |
| E(DIHE)=1110.373 E(IMPR)=211.727 E(VDW )=1733.600 E(ELEC)=-30447.897 |
| E(HARM)=2649.501 E(CDIH)=17.197 E(NCS )=0.000 E(NOE )=42.637 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=1343.395 E(kin)=469.326 temperature=16.923 |
| Etotal =1021.700 grad(E)=1.264 E(BOND)=219.160 E(ANGL)=183.010 |
| E(DIHE)=6.619 E(IMPR)=13.688 E(VDW )=144.702 E(ELEC)=291.765 |
| E(HARM)=553.098 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=6.060 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50792 -0.17889 -12.57326
velocity [A/ps] : -0.01804 0.02927 0.01097
ang. mom. [amu A/ps] :-473155.14893 507260.50066 223114.54816
kin. ener. [Kcal/mol] : 0.72409
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: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3583 atoms have been selected out of 9304
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
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= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50792 -0.17889 -12.57326
velocity [A/ps] : -0.02542 0.01400 0.06651
ang. mom. [amu A/ps] : -96604.72535 339486.19705-247567.25680
kin. ener. [Kcal/mol] : 2.92735
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50792 -0.17889 -12.57326
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-6954.392 E(kin)=13805.988 temperature=497.814 |
| Etotal =-20760.380 grad(E)=31.532 E(BOND)=3886.428 E(ANGL)=2572.834 |
| E(DIHE)=1113.635 E(IMPR)=209.116 E(VDW )=1828.745 E(ELEC)=-30432.756 |
| E(HARM)=0.000 E(CDIH)=14.826 E(NCS )=0.000 E(NOE )=46.792 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 886359 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886518 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887153 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-552.505 E(kin)=13586.639 temperature=489.905 |
| Etotal =-14139.145 grad(E)=38.042 E(BOND)=5125.571 E(ANGL)=3417.887 |
| E(DIHE)=1116.349 E(IMPR)=259.334 E(VDW )=1419.413 E(ELEC)=-29376.355 |
| E(HARM)=3836.394 E(CDIH)=14.838 E(NCS )=0.000 E(NOE )=47.425 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3429.757 E(kin)=12816.723 temperature=462.143 |
| Etotal =-16246.480 grad(E)=35.931 E(BOND)=4606.994 E(ANGL)=3169.451 |
| E(DIHE)=1113.771 E(IMPR)=224.684 E(VDW )=1663.621 E(ELEC)=-29950.762 |
| E(HARM)=2851.833 E(CDIH)=17.752 E(NCS )=0.000 E(NOE )=56.174 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=2145.216 E(kin)=471.531 temperature=17.002 |
| Etotal =1972.228 grad(E)=1.700 E(BOND)=323.304 E(ANGL)=244.335 |
| E(DIHE)=4.498 E(IMPR)=18.503 E(VDW )=245.029 E(ELEC)=435.437 |
| E(HARM)=1303.919 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=6.507 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 887596 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887485 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887480 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-778.587 E(kin)=13706.435 temperature=494.224 |
| Etotal =-14485.022 grad(E)=38.778 E(BOND)=5106.197 E(ANGL)=3608.560 |
| E(DIHE)=1088.608 E(IMPR)=226.331 E(VDW )=1772.028 E(ELEC)=-29657.299 |
| E(HARM)=3287.587 E(CDIH)=24.995 E(NCS )=0.000 E(NOE )=57.972 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-565.888 E(kin)=13910.192 temperature=501.571 |
| Etotal =-14476.081 grad(E)=37.964 E(BOND)=5024.504 E(ANGL)=3470.068 |
| E(DIHE)=1107.398 E(IMPR)=247.648 E(VDW )=1582.645 E(ELEC)=-29350.341 |
| E(HARM)=3363.468 E(CDIH)=23.237 E(NCS )=0.000 E(NOE )=55.292 |
| 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)=123.898 E(kin)=206.999 temperature=7.464 |
| Etotal =252.033 grad(E)=0.911 E(BOND)=129.801 E(ANGL)=150.806 |
| E(DIHE)=7.619 E(IMPR)=10.823 E(VDW )=104.814 E(ELEC)=137.904 |
| E(HARM)=171.808 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=4.474 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-1997.823 E(kin)=13363.458 temperature=481.857 |
| Etotal =-15361.280 grad(E)=36.947 E(BOND)=4815.749 E(ANGL)=3319.759 |
| E(DIHE)=1110.585 E(IMPR)=236.166 E(VDW )=1623.133 E(ELEC)=-29650.551 |
| E(HARM)=3107.651 E(CDIH)=20.495 E(NCS )=0.000 E(NOE )=55.733 |
| 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 100 steps -----------------------
| E(kin)+E(total)=2087.843 E(kin)=656.897 temperature=23.686 |
| Etotal =1661.379 grad(E)=1.701 E(BOND)=322.902 E(ANGL)=252.614 |
| E(DIHE)=7.021 E(IMPR)=19.015 E(VDW )=192.748 E(ELEC)=440.951 |
| E(HARM)=964.523 E(CDIH)=5.075 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 886974 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886652 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886706 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-917.807 E(kin)=13937.877 temperature=502.569 |
| Etotal =-14855.684 grad(E)=37.278 E(BOND)=4860.579 E(ANGL)=3429.189 |
| E(DIHE)=1102.536 E(IMPR)=235.002 E(VDW )=1719.810 E(ELEC)=-29513.022 |
| E(HARM)=3234.056 E(CDIH)=26.926 E(NCS )=0.000 E(NOE )=49.239 |
| 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)=-880.221 E(kin)=13890.997 temperature=500.879 |
| Etotal =-14771.218 grad(E)=37.682 E(BOND)=4964.893 E(ANGL)=3403.854 |
| E(DIHE)=1097.179 E(IMPR)=229.033 E(VDW )=1761.640 E(ELEC)=-29624.147 |
| E(HARM)=3331.173 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=45.670 |
| 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 50 steps -----------------------
| E(kin)+E(total)=36.595 E(kin)=134.208 temperature=4.839 |
| Etotal =134.214 grad(E)=0.650 E(BOND)=76.478 E(ANGL)=128.190 |
| E(DIHE)=5.697 E(IMPR)=8.584 E(VDW )=34.229 E(ELEC)=73.208 |
| E(HARM)=52.706 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=4.397 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-1625.289 E(kin)=13539.304 temperature=488.198 |
| Etotal =-15164.593 grad(E)=37.192 E(BOND)=4865.464 E(ANGL)=3347.791 |
| E(DIHE)=1106.116 E(IMPR)=233.788 E(VDW )=1669.302 E(ELEC)=-29641.750 |
| E(HARM)=3182.158 E(CDIH)=20.159 E(NCS )=0.000 E(NOE )=52.379 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=1784.396 E(kin)=596.258 temperature=21.500 |
| Etotal =1386.902 grad(E)=1.479 E(BOND)=276.411 E(ANGL)=222.692 |
| E(DIHE)=9.145 E(IMPR)=16.641 E(VDW )=171.527 E(ELEC)=362.721 |
| E(HARM)=795.130 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=7.062 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 886467 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886258 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886316 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886465 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1008.947 E(kin)=14209.016 temperature=512.346 |
| Etotal =-15217.963 grad(E)=36.618 E(BOND)=4869.842 E(ANGL)=3253.483 |
| E(DIHE)=1121.392 E(IMPR)=234.653 E(VDW )=1621.180 E(ELEC)=-29628.608 |
| E(HARM)=3244.177 E(CDIH)=18.132 E(NCS )=0.000 E(NOE )=47.785 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-950.135 E(kin)=13887.845 temperature=500.765 |
| Etotal =-14837.981 grad(E)=37.650 E(BOND)=4958.894 E(ANGL)=3438.173 |
| E(DIHE)=1110.614 E(IMPR)=233.678 E(VDW )=1631.755 E(ELEC)=-29578.952 |
| E(HARM)=3293.905 E(CDIH)=20.621 E(NCS )=0.000 E(NOE )=53.330 |
| 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)=23.683 E(kin)=113.763 temperature=4.102 |
| Etotal =120.903 grad(E)=0.510 E(BOND)=84.718 E(ANGL)=112.940 |
| E(DIHE)=4.436 E(IMPR)=6.743 E(VDW )=52.675 E(ELEC)=65.862 |
| E(HARM)=43.673 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=3.542 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1456.501 E(kin)=13626.439 temperature=491.340 |
| Etotal =-15082.940 grad(E)=37.307 E(BOND)=4888.821 E(ANGL)=3370.387 |
| E(DIHE)=1107.241 E(IMPR)=233.761 E(VDW )=1659.915 E(ELEC)=-29626.050 |
| E(HARM)=3210.095 E(CDIH)=20.275 E(NCS )=0.000 E(NOE )=52.617 |
| 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 200 steps -----------------------
| E(kin)+E(total)=1572.787 E(kin)=540.977 temperature=19.506 |
| Etotal =1210.900 grad(E)=1.321 E(BOND)=246.441 E(ANGL)=204.730 |
| E(DIHE)=8.452 E(IMPR)=14.801 E(VDW )=151.737 E(ELEC)=317.016 |
| E(HARM)=690.646 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=6.380 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.02815 -0.01162 0.00337
ang. mom. [amu A/ps] : 132489.09653 548858.02245*************
kin. ener. [Kcal/mol] : 0.52185
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: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
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, $kharm - 4))
X-PLOR> vector do (refx=x) (not resname ANI)
X-PLOR> vector do (refy=y) (not resname ANI)
X-PLOR> vector do (refz=z) (not resname ANI)
X-PLOR> end loop heat
X-PLOR>
X-PLOR>
X-PLOR>
X-PLOR> ! refinement at high T:
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 9304
SELRPN: 0 atoms have been selected out of 9304
CONS> end
X-PLOR>
X-PLOR> vector do (harm = 0) (not resname ANI)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
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= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.02595 -0.01159 -0.01737
ang. mom. [amu A/ps] : 570391.63157-303304.16115 -18068.32991
kin. ener. [Kcal/mol] : 0.61683
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/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 22176 exclusions, 7197 interactions(1-4) and 14979 GB exclusions
NBONDS: found 886465 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)=-2263.562 E(kin)=13955.793 temperature=503.215 |
| Etotal =-16219.356 grad(E)=36.138 E(BOND)=4869.842 E(ANGL)=3253.483 |
| E(DIHE)=3364.177 E(IMPR)=234.653 E(VDW )=1621.180 E(ELEC)=-29628.608 |
| E(HARM)=0.000 E(CDIH)=18.132 E(NCS )=0.000 E(NOE )=47.785 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 886779 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886997 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887365 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888105 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-1876.164 E(kin)=14002.349 temperature=504.894 |
| Etotal =-15878.514 grad(E)=36.415 E(BOND)=4598.671 E(ANGL)=3569.553 |
| E(DIHE)=2888.242 E(IMPR)=278.574 E(VDW )=1295.811 E(ELEC)=-28618.787 |
| E(HARM)=0.000 E(CDIH)=45.689 E(NCS )=0.000 E(NOE )=63.732 |
| 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)=-2008.566 E(kin)=13819.429 temperature=498.298 |
| Etotal =-15827.995 grad(E)=36.531 E(BOND)=4711.966 E(ANGL)=3543.496 |
| E(DIHE)=3087.668 E(IMPR)=259.410 E(VDW )=1680.265 E(ELEC)=-29192.879 |
| E(HARM)=0.000 E(CDIH)=23.862 E(NCS )=0.000 E(NOE )=58.218 |
| 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)=206.501 E(kin)=177.479 temperature=6.399 |
| Etotal =247.708 grad(E)=0.427 E(BOND)=110.834 E(ANGL)=133.197 |
| E(DIHE)=132.722 E(IMPR)=9.012 E(VDW )=175.121 E(ELEC)=310.124 |
| E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=6.499 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 888661 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 889912 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 891060 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 892225 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 893560 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2128.181 E(kin)=13753.753 temperature=495.930 |
| Etotal =-15881.934 grad(E)=37.097 E(BOND)=4591.009 E(ANGL)=3757.577 |
| E(DIHE)=2744.392 E(IMPR)=334.267 E(VDW )=1027.379 E(ELEC)=-28460.979 |
| E(HARM)=0.000 E(CDIH)=31.024 E(NCS )=0.000 E(NOE )=93.397 |
| 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)=-2102.858 E(kin)=13899.413 temperature=501.182 |
| Etotal =-16002.270 grad(E)=36.395 E(BOND)=4646.208 E(ANGL)=3605.444 |
| E(DIHE)=2787.905 E(IMPR)=292.526 E(VDW )=1062.465 E(ELEC)=-28503.713 |
| E(HARM)=0.000 E(CDIH)=27.084 E(NCS )=0.000 E(NOE )=79.811 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=95.350 E(kin)=144.549 temperature=5.212 |
| Etotal =153.817 grad(E)=0.582 E(BOND)=91.395 E(ANGL)=104.278 |
| E(DIHE)=42.866 E(IMPR)=19.276 E(VDW )=79.158 E(ELEC)=54.250 |
| E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=7.329 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2055.712 E(kin)=13859.421 temperature=499.740 |
| Etotal =-15915.133 grad(E)=36.463 E(BOND)=4679.087 E(ANGL)=3574.470 |
| E(DIHE)=2937.786 E(IMPR)=275.968 E(VDW )=1371.365 E(ELEC)=-28848.296 |
| E(HARM)=0.000 E(CDIH)=25.473 E(NCS )=0.000 E(NOE )=69.015 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=167.600 E(kin)=166.721 temperature=6.012 |
| Etotal =223.836 grad(E)=0.515 E(BOND)=106.769 E(ANGL)=123.560 |
| E(DIHE)=179.418 E(IMPR)=22.374 E(VDW )=337.470 E(ELEC)=410.241 |
| E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=12.827 |
| 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 895678 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 897482 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 899130 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 901538 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 903928 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2652.998 E(kin)=13889.055 temperature=500.809 |
| Etotal =-16542.052 grad(E)=36.760 E(BOND)=4440.983 E(ANGL)=3813.080 |
| E(DIHE)=2675.443 E(IMPR)=329.623 E(VDW )=969.067 E(ELEC)=-28851.781 |
| E(HARM)=0.000 E(CDIH)=12.818 E(NCS )=0.000 E(NOE )=68.713 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2354.379 E(kin)=13936.505 temperature=502.520 |
| Etotal =-16290.884 grad(E)=36.228 E(BOND)=4595.416 E(ANGL)=3697.547 |
| E(DIHE)=2691.626 E(IMPR)=330.481 E(VDW )=955.905 E(ELEC)=-28668.438 |
| E(HARM)=0.000 E(CDIH)=25.813 E(NCS )=0.000 E(NOE )=80.765 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=188.672 E(kin)=144.083 temperature=5.195 |
| Etotal =252.946 grad(E)=0.644 E(BOND)=98.075 E(ANGL)=103.523 |
| E(DIHE)=19.555 E(IMPR)=7.253 E(VDW )=38.908 E(ELEC)=144.770 |
| E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=8.932 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2155.268 E(kin)=13885.116 temperature=500.667 |
| Etotal =-16040.383 grad(E)=36.385 E(BOND)=4651.196 E(ANGL)=3615.496 |
| E(DIHE)=2855.733 E(IMPR)=294.139 E(VDW )=1232.878 E(ELEC)=-28788.344 |
| E(HARM)=0.000 E(CDIH)=25.586 E(NCS )=0.000 E(NOE )=72.932 |
| 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 150 steps -----------------------
| E(kin)+E(total)=224.533 E(kin)=163.618 temperature=5.900 |
| Etotal =293.435 grad(E)=0.572 E(BOND)=111.183 E(ANGL)=130.831 |
| E(DIHE)=187.226 E(IMPR)=31.806 E(VDW )=338.800 E(ELEC)=355.490 |
| E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=12.922 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 906129 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 908816 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 911446 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 914175 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3114.210 E(kin)=13820.002 temperature=498.319 |
| Etotal =-16934.212 grad(E)=36.260 E(BOND)=4456.353 E(ANGL)=3706.244 |
| E(DIHE)=2606.692 E(IMPR)=312.035 E(VDW )=1222.844 E(ELEC)=-29338.001 |
| E(HARM)=0.000 E(CDIH)=21.345 E(NCS )=0.000 E(NOE )=78.276 |
| 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)=-2890.110 E(kin)=13921.194 temperature=501.968 |
| Etotal =-16811.304 grad(E)=35.908 E(BOND)=4531.786 E(ANGL)=3646.307 |
| E(DIHE)=2637.982 E(IMPR)=324.855 E(VDW )=1122.041 E(ELEC)=-29179.258 |
| E(HARM)=0.000 E(CDIH)=26.907 E(NCS )=0.000 E(NOE )=78.076 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=125.099 E(kin)=118.830 temperature=4.285 |
| Etotal =182.960 grad(E)=0.605 E(BOND)=83.216 E(ANGL)=93.172 |
| E(DIHE)=23.017 E(IMPR)=4.842 E(VDW )=67.206 E(ELEC)=146.814 |
| E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=4.629 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-2338.978 E(kin)=13894.135 temperature=500.992 |
| Etotal =-16233.113 grad(E)=36.265 E(BOND)=4621.344 E(ANGL)=3623.199 |
| E(DIHE)=2801.295 E(IMPR)=301.818 E(VDW )=1205.169 E(ELEC)=-28886.072 |
| E(HARM)=0.000 E(CDIH)=25.916 E(NCS )=0.000 E(NOE )=74.218 |
| 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 200 steps -----------------------
| E(kin)+E(total)=378.117 E(kin)=154.442 temperature=5.569 |
| Etotal =429.397 grad(E)=0.616 E(BOND)=116.945 E(ANGL)=123.230 |
| E(DIHE)=187.917 E(IMPR)=30.683 E(VDW )=299.202 E(ELEC)=358.917 |
| E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=11.642 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 916866 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 919955 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 922954 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 925620 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 928857 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 250 at 1.00000 ps --------------------------------
| E(kin)+E(total)=-3468.558 E(kin)=13832.860 temperature=498.783 |
| Etotal =-17301.418 grad(E)=35.850 E(BOND)=4482.072 E(ANGL)=3678.533 |
| E(DIHE)=2614.155 E(IMPR)=345.192 E(VDW )=1223.036 E(ELEC)=-29755.148 |
| E(HARM)=0.000 E(CDIH)=31.243 E(NCS )=0.000 E(NOE )=79.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3285.687 E(kin)=13909.489 temperature=501.546 |
| Etotal =-17195.176 grad(E)=35.682 E(BOND)=4483.597 E(ANGL)=3616.548 |
| E(DIHE)=2614.780 E(IMPR)=338.466 E(VDW )=1271.702 E(ELEC)=-29633.093 |
| E(HARM)=0.000 E(CDIH)=29.285 E(NCS )=0.000 E(NOE )=83.539 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=126.333 E(kin)=99.887 temperature=3.602 |
| Etotal =166.156 grad(E)=0.459 E(BOND)=74.515 E(ANGL)=86.162 |
| E(DIHE)=10.942 E(IMPR)=10.776 E(VDW )=47.785 E(ELEC)=95.066 |
| E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=4.913 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 250 steps -----------------------------
| E(kin)+E(total)=-2528.320 E(kin)=13897.206 temperature=501.103 |
| Etotal =-16425.526 grad(E)=36.149 E(BOND)=4593.794 E(ANGL)=3621.869 |
| E(DIHE)=2763.992 E(IMPR)=309.148 E(VDW )=1218.476 E(ELEC)=-29035.476 |
| E(HARM)=0.000 E(CDIH)=26.590 E(NCS )=0.000 E(NOE )=76.082 |
| 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 250 steps -----------------------
| E(kin)+E(total)=510.853 E(kin)=145.310 temperature=5.240 |
| Etotal =548.742 grad(E)=0.633 E(BOND)=122.830 E(ANGL)=116.792 |
| E(DIHE)=183.958 E(IMPR)=31.485 E(VDW )=269.782 E(ELEC)=440.625 |
| E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=11.277 |
| 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 931778 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 934461 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 937362 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 940256 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 943457 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 300 at 1.20000 ps --------------------------------
| E(kin)+E(total)=-3595.528 E(kin)=13882.729 temperature=500.581 |
| Etotal =-17478.257 grad(E)=35.512 E(BOND)=4430.506 E(ANGL)=3591.562 |
| E(DIHE)=2638.374 E(IMPR)=352.534 E(VDW )=1351.292 E(ELEC)=-29941.130 |
| E(HARM)=0.000 E(CDIH)=18.223 E(NCS )=0.000 E(NOE )=80.382 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3553.108 E(kin)=13882.700 temperature=500.580 |
| Etotal =-17435.808 grad(E)=35.508 E(BOND)=4458.120 E(ANGL)=3613.662 |
| E(DIHE)=2622.805 E(IMPR)=348.732 E(VDW )=1333.114 E(ELEC)=-29914.231 |
| E(HARM)=0.000 E(CDIH)=26.160 E(NCS )=0.000 E(NOE )=75.830 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=38.972 E(kin)=90.972 temperature=3.280 |
| Etotal =95.693 grad(E)=0.348 E(BOND)=73.992 E(ANGL)=52.522 |
| E(DIHE)=14.090 E(IMPR)=16.670 E(VDW )=53.055 E(ELEC)=98.510 |
| E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=3.837 |
| 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 300 steps -----------------------------
| E(kin)+E(total)=-2699.118 E(kin)=13894.788 temperature=501.016 |
| Etotal =-16593.906 grad(E)=36.042 E(BOND)=4571.182 E(ANGL)=3620.501 |
| E(DIHE)=2740.461 E(IMPR)=315.745 E(VDW )=1237.582 E(ELEC)=-29181.935 |
| E(HARM)=0.000 E(CDIH)=26.518 E(NCS )=0.000 E(NOE )=76.040 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 300 steps -----------------------
| E(kin)+E(total)=602.983 E(kin)=137.857 temperature=4.971 |
| Etotal =627.867 grad(E)=0.641 E(BOND)=126.656 E(ANGL)=108.794 |
| E(DIHE)=176.074 E(IMPR)=33.015 E(VDW )=250.891 E(ELEC)=520.251 |
| E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=10.413 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 946017 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 949342 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 952424 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 955702 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 350 at 1.40000 ps --------------------------------
| E(kin)+E(total)=-3556.112 E(kin)=13814.713 temperature=498.128 |
| Etotal =-17370.824 grad(E)=35.544 E(BOND)=4504.714 E(ANGL)=3641.362 |
| E(DIHE)=2618.112 E(IMPR)=393.931 E(VDW )=1205.203 E(ELEC)=-29836.732 |
| E(HARM)=0.000 E(CDIH)=27.245 E(NCS )=0.000 E(NOE )=75.342 |
| 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)=-3592.141 E(kin)=13859.574 temperature=499.746 |
| Etotal =-17451.714 grad(E)=35.524 E(BOND)=4462.964 E(ANGL)=3609.205 |
| E(DIHE)=2609.916 E(IMPR)=368.742 E(VDW )=1333.217 E(ELEC)=-29936.558 |
| E(HARM)=0.000 E(CDIH)=27.039 E(NCS )=0.000 E(NOE )=73.761 |
| 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)=34.859 E(kin)=79.511 temperature=2.867 |
| Etotal =85.237 grad(E)=0.264 E(BOND)=71.043 E(ANGL)=50.595 |
| E(DIHE)=15.830 E(IMPR)=13.160 E(VDW )=48.271 E(ELEC)=70.200 |
| E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=10.426 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 350 steps -----------------------------
| E(kin)+E(total)=-2826.693 E(kin)=13889.758 temperature=500.834 |
| Etotal =-16716.450 grad(E)=35.968 E(BOND)=4555.722 E(ANGL)=3618.887 |
| E(DIHE)=2721.812 E(IMPR)=323.316 E(VDW )=1251.244 E(ELEC)=-29289.739 |
| E(HARM)=0.000 E(CDIH)=26.593 E(NCS )=0.000 E(NOE )=75.714 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 350 steps -----------------------
| E(kin)+E(total)=639.901 E(kin)=131.699 temperature=4.749 |
| Etotal =655.012 grad(E)=0.628 E(BOND)=126.115 E(ANGL)=102.599 |
| E(DIHE)=169.398 E(IMPR)=36.097 E(VDW )=235.387 E(ELEC)=549.935 |
| E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=10.445 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 959219 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 961857 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 964178 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 966853 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 968954 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 400 at 1.60000 ps --------------------------------
| E(kin)+E(total)=-3733.727 E(kin)=13884.569 temperature=500.647 |
| Etotal =-17618.296 grad(E)=35.147 E(BOND)=4408.920 E(ANGL)=3747.082 |
| E(DIHE)=2565.873 E(IMPR)=347.620 E(VDW )=1279.263 E(ELEC)=-30042.032 |
| E(HARM)=0.000 E(CDIH)=22.566 E(NCS )=0.000 E(NOE )=52.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3625.978 E(kin)=13888.943 temperature=500.805 |
| Etotal =-17514.921 grad(E)=35.496 E(BOND)=4454.629 E(ANGL)=3626.954 |
| E(DIHE)=2590.971 E(IMPR)=360.393 E(VDW )=1275.882 E(ELEC)=-29913.423 |
| E(HARM)=0.000 E(CDIH)=21.983 E(NCS )=0.000 E(NOE )=67.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=77.339 E(kin)=81.874 temperature=2.952 |
| Etotal =112.006 grad(E)=0.277 E(BOND)=74.464 E(ANGL)=52.754 |
| E(DIHE)=27.864 E(IMPR)=19.523 E(VDW )=31.723 E(ELEC)=74.754 |
| E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=7.741 |
| 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 400 steps -----------------------------
| E(kin)+E(total)=-2926.603 E(kin)=13889.656 temperature=500.831 |
| Etotal =-16816.259 grad(E)=35.909 E(BOND)=4543.086 E(ANGL)=3619.896 |
| E(DIHE)=2705.457 E(IMPR)=327.951 E(VDW )=1254.324 E(ELEC)=-29367.699 |
| E(HARM)=0.000 E(CDIH)=26.017 E(NCS )=0.000 E(NOE )=74.711 |
| 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 400 steps -----------------------
| E(kin)+E(total)=654.913 E(kin)=126.548 temperature=4.563 |
| Etotal =668.364 grad(E)=0.616 E(BOND)=125.411 E(ANGL)=97.805 |
| E(DIHE)=164.555 E(IMPR)=36.580 E(VDW )=220.620 E(ELEC)=554.859 |
| E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=10.488 |
| 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 971659 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 973763 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 976303 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 979070 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 981683 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 450 at 1.80000 ps --------------------------------
| E(kin)+E(total)=-3991.516 E(kin)=13945.701 temperature=502.852 |
| Etotal =-17937.218 grad(E)=34.854 E(BOND)=4391.711 E(ANGL)=3497.444 |
| E(DIHE)=2579.036 E(IMPR)=325.335 E(VDW )=1275.731 E(ELEC)=-30087.379 |
| E(HARM)=0.000 E(CDIH)=28.447 E(NCS )=0.000 E(NOE )=52.457 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3830.703 E(kin)=13899.367 temperature=501.181 |
| Etotal =-17730.070 grad(E)=35.352 E(BOND)=4435.545 E(ANGL)=3607.509 |
| E(DIHE)=2568.239 E(IMPR)=340.507 E(VDW )=1188.736 E(ELEC)=-29958.796 |
| E(HARM)=0.000 E(CDIH)=23.473 E(NCS )=0.000 E(NOE )=64.717 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=107.980 E(kin)=71.342 temperature=2.572 |
| Etotal =134.619 grad(E)=0.284 E(BOND)=68.218 E(ANGL)=82.581 |
| E(DIHE)=7.830 E(IMPR)=8.474 E(VDW )=64.892 E(ELEC)=57.095 |
| E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=15.483 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 450 steps -----------------------------
| E(kin)+E(total)=-3027.059 E(kin)=13890.735 temperature=500.870 |
| Etotal =-16917.794 grad(E)=35.847 E(BOND)=4531.137 E(ANGL)=3618.519 |
| E(DIHE)=2690.210 E(IMPR)=329.346 E(VDW )=1247.036 E(ELEC)=-29433.377 |
| E(HARM)=0.000 E(CDIH)=25.734 E(NCS )=0.000 E(NOE )=73.601 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 450 steps -----------------------
| E(kin)+E(total)=680.647 E(kin)=121.696 temperature=4.388 |
| Etotal =693.948 grad(E)=0.614 E(BOND)=125.059 E(ANGL)=96.311 |
| E(DIHE)=161.046 E(IMPR)=34.828 E(VDW )=210.138 E(ELEC)=555.456 |
| E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=11.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 984278 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 986558 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 989094 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 991066 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 993450 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 500 at 2.00000 ps --------------------------------
| E(kin)+E(total)=-4020.916 E(kin)=13914.804 temperature=501.737 |
| Etotal =-17935.719 grad(E)=34.959 E(BOND)=4425.299 E(ANGL)=3489.937 |
| E(DIHE)=2561.421 E(IMPR)=345.322 E(VDW )=1218.171 E(ELEC)=-30071.181 |
| E(HARM)=0.000 E(CDIH)=35.545 E(NCS )=0.000 E(NOE )=59.768 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3973.671 E(kin)=13870.352 temperature=500.135 |
| Etotal =-17844.023 grad(E)=35.212 E(BOND)=4397.972 E(ANGL)=3605.372 |
| E(DIHE)=2572.927 E(IMPR)=346.563 E(VDW )=1255.708 E(ELEC)=-30106.651 |
| E(HARM)=0.000 E(CDIH)=25.785 E(NCS )=0.000 E(NOE )=58.302 |
| 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)=28.081 E(kin)=49.819 temperature=1.796 |
| Etotal =56.750 grad(E)=0.170 E(BOND)=62.219 E(ANGL)=55.388 |
| E(DIHE)=5.220 E(IMPR)=13.477 E(VDW )=30.804 E(ELEC)=43.056 |
| E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=4.085 |
| 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 500 steps -----------------------------
| E(kin)+E(total)=-3121.720 E(kin)=13888.697 temperature=500.796 |
| Etotal =-17010.417 grad(E)=35.783 E(BOND)=4517.820 E(ANGL)=3617.204 |
| E(DIHE)=2678.482 E(IMPR)=331.067 E(VDW )=1247.903 E(ELEC)=-29500.704 |
| E(HARM)=0.000 E(CDIH)=25.739 E(NCS )=0.000 E(NOE )=72.071 |
| 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 500 steps -----------------------
| E(kin)+E(total)=705.463 E(kin)=116.681 temperature=4.207 |
| Etotal =714.801 grad(E)=0.615 E(BOND)=126.723 E(ANGL)=93.116 |
| E(DIHE)=156.790 E(IMPR)=33.712 E(VDW )=199.609 E(ELEC)=564.500 |
| E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=11.983 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 995843 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 998115 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1000111 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1002570 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1004371 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 550 at 2.20000 ps --------------------------------
| E(kin)+E(total)=-4141.208 E(kin)=13841.521 temperature=499.095 |
| Etotal =-17982.729 grad(E)=35.044 E(BOND)=4443.495 E(ANGL)=3589.285 |
| E(DIHE)=2592.023 E(IMPR)=338.146 E(VDW )=1174.149 E(ELEC)=-30204.703 |
| E(HARM)=0.000 E(CDIH)=23.161 E(NCS )=0.000 E(NOE )=61.715 |
| 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)=-4062.958 E(kin)=13879.549 temperature=500.466 |
| Etotal =-17942.507 grad(E)=35.163 E(BOND)=4401.082 E(ANGL)=3598.216 |
| E(DIHE)=2569.085 E(IMPR)=353.014 E(VDW )=1138.898 E(ELEC)=-30097.333 |
| E(HARM)=0.000 E(CDIH)=25.235 E(NCS )=0.000 E(NOE )=69.297 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=49.616 E(kin)=57.934 temperature=2.089 |
| Etotal =75.834 grad(E)=0.191 E(BOND)=72.767 E(ANGL)=54.618 |
| E(DIHE)=17.133 E(IMPR)=11.068 E(VDW )=35.818 E(ELEC)=86.679 |
| E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=5.220 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 550 steps -----------------------------
| E(kin)+E(total)=-3207.287 E(kin)=13887.865 temperature=500.766 |
| Etotal =-17095.152 grad(E)=35.727 E(BOND)=4507.208 E(ANGL)=3615.478 |
| E(DIHE)=2668.537 E(IMPR)=333.063 E(VDW )=1237.994 E(ELEC)=-29554.943 |
| E(HARM)=0.000 E(CDIH)=25.693 E(NCS )=0.000 E(NOE )=71.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 550 steps -----------------------
| E(kin)+E(total)=725.173 E(kin)=112.645 temperature=4.062 |
| Etotal =732.677 grad(E)=0.616 E(BOND)=127.305 E(ANGL)=90.462 |
| E(DIHE)=152.853 E(IMPR)=32.926 E(VDW )=193.184 E(ELEC)=565.502 |
| E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=11.561 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1006300 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1008403 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1010303 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1012130 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 600 at 2.40000 ps --------------------------------
| E(kin)+E(total)=-4114.109 E(kin)=13805.544 temperature=497.798 |
| Etotal =-17919.654 grad(E)=35.321 E(BOND)=4521.078 E(ANGL)=3636.377 |
| E(DIHE)=2555.486 E(IMPR)=366.198 E(VDW )=1102.877 E(ELEC)=-30195.230 |
| E(HARM)=0.000 E(CDIH)=24.139 E(NCS )=0.000 E(NOE )=69.422 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4092.623 E(kin)=13863.768 temperature=499.897 |
| Etotal =-17956.391 grad(E)=35.202 E(BOND)=4408.808 E(ANGL)=3661.084 |
| E(DIHE)=2579.738 E(IMPR)=351.427 E(VDW )=1149.078 E(ELEC)=-30195.217 |
| E(HARM)=0.000 E(CDIH)=22.190 E(NCS )=0.000 E(NOE )=66.502 |
| 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)=32.444 E(kin)=64.903 temperature=2.340 |
| Etotal =69.709 grad(E)=0.235 E(BOND)=78.174 E(ANGL)=55.307 |
| E(DIHE)=18.508 E(IMPR)=14.405 E(VDW )=46.438 E(ELEC)=64.137 |
| E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=7.758 |
| 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 600 steps -----------------------------
| E(kin)+E(total)=-3281.065 E(kin)=13885.857 temperature=500.694 |
| Etotal =-17166.922 grad(E)=35.683 E(BOND)=4499.008 E(ANGL)=3619.279 |
| E(DIHE)=2661.137 E(IMPR)=334.593 E(VDW )=1230.584 E(ELEC)=-29608.299 |
| E(HARM)=0.000 E(CDIH)=25.401 E(NCS )=0.000 E(NOE )=71.376 |
| 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 600 steps -----------------------
| E(kin)+E(total)=736.217 E(kin)=109.667 temperature=3.954 |
| Etotal =741.044 grad(E)=0.611 E(BOND)=126.905 E(ANGL)=88.967 |
| E(DIHE)=148.485 E(IMPR)=32.200 E(VDW )=187.066 E(ELEC)=569.914 |
| E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=11.388 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1014009 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1016161 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1018146 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1020209 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1022155 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 650 at 2.60000 ps --------------------------------
| E(kin)+E(total)=-4176.163 E(kin)=13881.472 temperature=500.536 |
| Etotal =-18057.635 grad(E)=35.143 E(BOND)=4361.200 E(ANGL)=3683.455 |
| E(DIHE)=2556.751 E(IMPR)=343.978 E(VDW )=969.579 E(ELEC)=-30084.379 |
| E(HARM)=0.000 E(CDIH)=31.668 E(NCS )=0.000 E(NOE )=80.113 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4070.249 E(kin)=13875.830 temperature=500.332 |
| Etotal =-17946.079 grad(E)=35.184 E(BOND)=4400.354 E(ANGL)=3655.097 |
| E(DIHE)=2563.567 E(IMPR)=357.148 E(VDW )=1000.933 E(ELEC)=-30024.173 |
| E(HARM)=0.000 E(CDIH)=21.045 E(NCS )=0.000 E(NOE )=79.951 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=62.745 E(kin)=69.909 temperature=2.521 |
| Etotal =96.152 grad(E)=0.212 E(BOND)=62.427 E(ANGL)=49.870 |
| E(DIHE)=12.177 E(IMPR)=5.549 E(VDW )=85.234 E(ELEC)=66.292 |
| E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=7.206 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 650 steps -----------------------------
| E(kin)+E(total)=-3341.772 E(kin)=13885.086 temperature=500.666 |
| Etotal =-17226.857 grad(E)=35.645 E(BOND)=4491.419 E(ANGL)=3622.034 |
| E(DIHE)=2653.631 E(IMPR)=336.328 E(VDW )=1212.919 E(ELEC)=-29640.290 |
| E(HARM)=0.000 E(CDIH)=25.066 E(NCS )=0.000 E(NOE )=72.035 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 650 steps -----------------------
| E(kin)+E(total)=738.138 E(kin)=107.167 temperature=3.864 |
| Etotal =742.106 grad(E)=0.605 E(BOND)=125.924 E(ANGL)=87.113 |
| E(DIHE)=145.049 E(IMPR)=31.553 E(VDW )=191.326 E(ELEC)=558.960 |
| E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=11.354 |
| 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 1024025 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1025796 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1028099 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1030321 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1032206 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 700 at 2.80000 ps --------------------------------
| E(kin)+E(total)=-4166.990 E(kin)=13797.031 temperature=497.491 |
| Etotal =-17964.021 grad(E)=35.574 E(BOND)=4477.857 E(ANGL)=3688.616 |
| E(DIHE)=2582.643 E(IMPR)=344.510 E(VDW )=1169.061 E(ELEC)=-30333.319 |
| E(HARM)=0.000 E(CDIH)=31.306 E(NCS )=0.000 E(NOE )=75.306 |
| 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)=-4170.850 E(kin)=13866.318 temperature=499.989 |
| Etotal =-18037.168 grad(E)=35.103 E(BOND)=4380.548 E(ANGL)=3593.872 |
| E(DIHE)=2565.836 E(IMPR)=348.301 E(VDW )=1003.288 E(ELEC)=-30034.740 |
| E(HARM)=0.000 E(CDIH)=27.457 E(NCS )=0.000 E(NOE )=78.269 |
| 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)=19.526 E(kin)=47.844 temperature=1.725 |
| Etotal =52.785 grad(E)=0.223 E(BOND)=59.826 E(ANGL)=43.211 |
| E(DIHE)=12.604 E(IMPR)=6.428 E(VDW )=58.193 E(ELEC)=102.996 |
| E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=10.580 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 700 steps -----------------------------
| E(kin)+E(total)=-3400.991 E(kin)=13883.745 temperature=500.618 |
| Etotal =-17284.736 grad(E)=35.606 E(BOND)=4483.499 E(ANGL)=3620.022 |
| E(DIHE)=2647.360 E(IMPR)=337.183 E(VDW )=1197.945 E(ELEC)=-29668.465 |
| E(HARM)=0.000 E(CDIH)=25.237 E(NCS )=0.000 E(NOE )=72.481 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 700 steps -----------------------
| E(kin)+E(total)=742.663 E(kin)=104.170 temperature=3.756 |
| Etotal =745.073 grad(E)=0.602 E(BOND)=125.679 E(ANGL)=85.045 |
| E(DIHE)=141.630 E(IMPR)=30.609 E(VDW )=192.737 E(ELEC)=548.814 |
| E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=11.414 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1034097 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1036423 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1038557 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1040490 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 750 at 3.00000 ps --------------------------------
| E(kin)+E(total)=-4211.955 E(kin)=13873.985 temperature=500.266 |
| Etotal =-18085.940 grad(E)=35.666 E(BOND)=4429.787 E(ANGL)=3606.763 |
| E(DIHE)=2588.372 E(IMPR)=358.190 E(VDW )=1161.644 E(ELEC)=-30313.060 |
| E(HARM)=0.000 E(CDIH)=23.586 E(NCS )=0.000 E(NOE )=58.777 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4195.095 E(kin)=13875.413 temperature=500.317 |
| Etotal =-18070.508 grad(E)=35.098 E(BOND)=4383.543 E(ANGL)=3625.043 |
| E(DIHE)=2574.868 E(IMPR)=347.619 E(VDW )=1195.551 E(ELEC)=-30285.251 |
| E(HARM)=0.000 E(CDIH)=24.944 E(NCS )=0.000 E(NOE )=63.175 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.419 E(kin)=71.032 temperature=2.561 |
| Etotal =76.703 grad(E)=0.339 E(BOND)=39.322 E(ANGL)=54.416 |
| E(DIHE)=9.806 E(IMPR)=8.983 E(VDW )=25.748 E(ELEC)=28.274 |
| E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=5.337 |
| 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 750 steps -----------------------------
| E(kin)+E(total)=-3453.932 E(kin)=13883.190 temperature=500.598 |
| Etotal =-17337.121 grad(E)=35.572 E(BOND)=4476.836 E(ANGL)=3620.357 |
| E(DIHE)=2642.527 E(IMPR)=337.879 E(VDW )=1197.786 E(ELEC)=-29709.584 |
| E(HARM)=0.000 E(CDIH)=25.217 E(NCS )=0.000 E(NOE )=71.860 |
| 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 750 steps -----------------------
| E(kin)+E(total)=744.343 E(kin)=102.316 temperature=3.689 |
| Etotal =746.281 grad(E)=0.602 E(BOND)=124.366 E(ANGL)=83.363 |
| E(DIHE)=138.041 E(IMPR)=29.776 E(VDW )=186.321 E(ELEC)=552.124 |
| E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=11.353 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1042595 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1044439 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1046042 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1047422 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1048800 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 800 at 3.20000 ps --------------------------------
| E(kin)+E(total)=-4334.935 E(kin)=13770.707 temperature=496.542 |
| Etotal =-18105.642 grad(E)=35.581 E(BOND)=4470.461 E(ANGL)=3513.568 |
| E(DIHE)=2601.550 E(IMPR)=362.184 E(VDW )=1009.965 E(ELEC)=-30157.477 |
| E(HARM)=0.000 E(CDIH)=28.633 E(NCS )=0.000 E(NOE )=65.473 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4325.819 E(kin)=13879.072 temperature=500.449 |
| Etotal =-18204.891 grad(E)=35.079 E(BOND)=4380.768 E(ANGL)=3598.956 |
| E(DIHE)=2629.711 E(IMPR)=361.531 E(VDW )=1109.297 E(ELEC)=-30366.810 |
| E(HARM)=0.000 E(CDIH)=24.391 E(NCS )=0.000 E(NOE )=57.266 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.993 E(kin)=81.528 temperature=2.940 |
| Etotal =84.612 grad(E)=0.381 E(BOND)=51.062 E(ANGL)=66.704 |
| E(DIHE)=14.485 E(IMPR)=4.725 E(VDW )=65.064 E(ELEC)=90.614 |
| E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=3.573 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 800 steps -----------------------------
| E(kin)+E(total)=-3508.425 E(kin)=13882.932 temperature=500.588 |
| Etotal =-17391.357 grad(E)=35.541 E(BOND)=4470.831 E(ANGL)=3619.020 |
| E(DIHE)=2641.726 E(IMPR)=339.357 E(VDW )=1192.255 E(ELEC)=-29750.660 |
| E(HARM)=0.000 E(CDIH)=25.166 E(NCS )=0.000 E(NOE )=70.948 |
| 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 800 steps -----------------------
| E(kin)+E(total)=751.024 E(kin)=101.147 temperature=3.647 |
| Etotal =752.793 grad(E)=0.602 E(BOND)=123.304 E(ANGL)=82.583 |
| E(DIHE)=133.742 E(IMPR)=29.417 E(VDW )=182.399 E(ELEC)=558.221 |
| E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=11.581 |
| 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 1050245 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1051626 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1053018 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1054121 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1055812 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 850 at 3.40000 ps --------------------------------
| E(kin)+E(total)=-4420.290 E(kin)=13754.260 temperature=495.949 |
| Etotal =-18174.550 grad(E)=35.150 E(BOND)=4399.558 E(ANGL)=3637.138 |
| E(DIHE)=2579.461 E(IMPR)=361.543 E(VDW )=955.891 E(ELEC)=-30191.328 |
| E(HARM)=0.000 E(CDIH)=29.782 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)=-4339.509 E(kin)=13875.286 temperature=500.313 |
| Etotal =-18214.795 grad(E)=35.015 E(BOND)=4358.093 E(ANGL)=3589.591 |
| E(DIHE)=2589.327 E(IMPR)=353.844 E(VDW )=977.976 E(ELEC)=-30169.595 |
| E(HARM)=0.000 E(CDIH)=24.609 E(NCS )=0.000 E(NOE )=61.361 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=54.218 E(kin)=88.421 temperature=3.188 |
| Etotal =103.723 grad(E)=0.341 E(BOND)=55.591 E(ANGL)=72.829 |
| E(DIHE)=11.276 E(IMPR)=5.935 E(VDW )=40.412 E(ELEC)=38.454 |
| E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=9.162 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 850 steps -----------------------------
| E(kin)+E(total)=-3557.312 E(kin)=13882.482 temperature=500.572 |
| Etotal =-17439.794 grad(E)=35.511 E(BOND)=4464.200 E(ANGL)=3617.288 |
| E(DIHE)=2638.644 E(IMPR)=340.209 E(VDW )=1179.650 E(ELEC)=-29775.304 |
| E(HARM)=0.000 E(CDIH)=25.133 E(NCS )=0.000 E(NOE )=70.384 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 850 steps -----------------------
| E(kin)+E(total)=754.501 E(kin)=100.459 temperature=3.622 |
| Etotal =755.998 grad(E)=0.603 E(BOND)=123.268 E(ANGL)=82.333 |
| E(DIHE)=130.362 E(IMPR)=28.778 E(VDW )=184.256 E(ELEC)=550.531 |
| E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=11.673 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1057111 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1058224 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1059581 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1060579 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 900 at 3.60000 ps --------------------------------
| E(kin)+E(total)=-4474.074 E(kin)=13978.126 temperature=504.021 |
| Etotal =-18452.200 grad(E)=34.740 E(BOND)=4324.766 E(ANGL)=3567.470 |
| E(DIHE)=2569.813 E(IMPR)=334.676 E(VDW )=1078.550 E(ELEC)=-30429.456 |
| E(HARM)=0.000 E(CDIH)=22.163 E(NCS )=0.000 E(NOE )=79.818 |
| 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)=-4438.922 E(kin)=13876.102 temperature=500.342 |
| Etotal =-18315.024 grad(E)=34.997 E(BOND)=4352.400 E(ANGL)=3623.337 |
| E(DIHE)=2573.480 E(IMPR)=353.344 E(VDW )=1015.992 E(ELEC)=-30336.545 |
| E(HARM)=0.000 E(CDIH)=25.607 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.498 E(kin)=67.378 temperature=2.430 |
| Etotal =74.757 grad(E)=0.292 E(BOND)=46.645 E(ANGL)=59.455 |
| E(DIHE)=6.618 E(IMPR)=8.616 E(VDW )=37.040 E(ELEC)=56.216 |
| E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=10.547 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 900 steps -----------------------------
| E(kin)+E(total)=-3606.290 E(kin)=13882.128 temperature=500.559 |
| Etotal =-17488.418 grad(E)=35.482 E(BOND)=4457.989 E(ANGL)=3617.625 |
| E(DIHE)=2635.024 E(IMPR)=340.939 E(VDW )=1170.558 E(ELEC)=-29806.484 |
| E(HARM)=0.000 E(CDIH)=25.159 E(NCS )=0.000 E(NOE )=70.772 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 900 steps -----------------------
| E(kin)+E(total)=760.575 E(kin)=98.923 temperature=3.567 |
| Etotal =761.764 grad(E)=0.602 E(BOND)=122.994 E(ANGL)=81.243 |
| E(DIHE)=127.575 E(IMPR)=28.202 E(VDW )=183.155 E(ELEC)=550.408 |
| E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=11.722 |
| 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 1061918 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1062952 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1063967 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1064654 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1065429 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 950 at 3.80000 ps --------------------------------
| E(kin)+E(total)=-4573.284 E(kin)=13972.024 temperature=503.801 |
| Etotal =-18545.308 grad(E)=34.579 E(BOND)=4282.733 E(ANGL)=3555.071 |
| E(DIHE)=2571.971 E(IMPR)=331.307 E(VDW )=1155.388 E(ELEC)=-30545.968 |
| E(HARM)=0.000 E(CDIH)=33.144 E(NCS )=0.000 E(NOE )=71.045 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4541.931 E(kin)=13878.408 temperature=500.425 |
| Etotal =-18420.339 grad(E)=34.976 E(BOND)=4348.647 E(ANGL)=3587.704 |
| E(DIHE)=2569.539 E(IMPR)=343.758 E(VDW )=1056.000 E(ELEC)=-30421.324 |
| E(HARM)=0.000 E(CDIH)=28.396 E(NCS )=0.000 E(NOE )=66.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.788 E(kin)=61.905 temperature=2.232 |
| Etotal =63.104 grad(E)=0.276 E(BOND)=52.357 E(ANGL)=40.969 |
| E(DIHE)=4.967 E(IMPR)=7.229 E(VDW )=62.118 E(ELEC)=73.004 |
| E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=9.119 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 950 steps -----------------------------
| E(kin)+E(total)=-3655.535 E(kin)=13881.932 temperature=500.552 |
| Etotal =-17537.467 grad(E)=35.455 E(BOND)=4452.234 E(ANGL)=3616.050 |
| E(DIHE)=2631.577 E(IMPR)=341.087 E(VDW )=1164.529 E(ELEC)=-29838.844 |
| E(HARM)=0.000 E(CDIH)=25.330 E(NCS )=0.000 E(NOE )=70.570 |
| 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 950 steps -----------------------
| E(kin)+E(total)=769.221 E(kin)=97.330 temperature=3.509 |
| Etotal =770.232 grad(E)=0.600 E(BOND)=122.767 E(ANGL)=79.913 |
| E(DIHE)=125.036 E(IMPR)=27.507 E(VDW )=180.659 E(ELEC)=553.294 |
| E(HARM)=0.000 E(CDIH)=5.971 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 1066109 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1066773 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1067152 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1067504 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1067736 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1000 at 4.00000 ps --------------------------------
| E(kin)+E(total)=-4570.077 E(kin)=13917.330 temperature=501.829 |
| Etotal =-18487.407 grad(E)=34.440 E(BOND)=4209.529 E(ANGL)=3648.102 |
| E(DIHE)=2554.616 E(IMPR)=333.718 E(VDW )=937.528 E(ELEC)=-30263.962 |
| E(HARM)=0.000 E(CDIH)=20.499 E(NCS )=0.000 E(NOE )=72.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4579.513 E(kin)=13864.407 temperature=499.920 |
| Etotal =-18443.920 grad(E)=34.942 E(BOND)=4340.000 E(ANGL)=3592.813 |
| E(DIHE)=2568.455 E(IMPR)=340.769 E(VDW )=1062.711 E(ELEC)=-30444.622 |
| E(HARM)=0.000 E(CDIH)=24.929 E(NCS )=0.000 E(NOE )=71.025 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.307 E(kin)=56.726 temperature=2.045 |
| Etotal =60.159 grad(E)=0.266 E(BOND)=63.458 E(ANGL)=36.892 |
| E(DIHE)=9.063 E(IMPR)=10.085 E(VDW )=59.703 E(ELEC)=69.457 |
| E(HARM)=0.000 E(CDIH)=4.386 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 1000 steps -----------------------------
| E(kin)+E(total)=-3701.734 E(kin)=13881.056 temperature=500.521 |
| Etotal =-17582.789 grad(E)=35.430 E(BOND)=4446.622 E(ANGL)=3614.888 |
| E(DIHE)=2628.421 E(IMPR)=341.071 E(VDW )=1159.438 E(ELEC)=-29869.133 |
| E(HARM)=0.000 E(CDIH)=25.310 E(NCS )=0.000 E(NOE )=70.593 |
| 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 1000 steps -----------------------
| E(kin)+E(total)=776.326 E(kin)=95.786 temperature=3.454 |
| Etotal =776.404 grad(E)=0.598 E(BOND)=122.955 E(ANGL)=78.489 |
| E(DIHE)=122.660 E(IMPR)=26.905 E(VDW )=177.979 E(ELEC)=555.428 |
| E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=11.470 |
| 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 1067875 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068266 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068605 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069086 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1050 at 4.20000 ps --------------------------------
| E(kin)+E(total)=-4637.315 E(kin)=13835.894 temperature=498.892 |
| Etotal =-18473.209 grad(E)=34.727 E(BOND)=4335.950 E(ANGL)=3580.221 |
| E(DIHE)=2541.062 E(IMPR)=344.231 E(VDW )=871.612 E(ELEC)=-30237.166 |
| E(HARM)=0.000 E(CDIH)=24.689 E(NCS )=0.000 E(NOE )=66.192 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4577.151 E(kin)=13874.953 temperature=500.301 |
| Etotal =-18452.104 grad(E)=34.897 E(BOND)=4334.111 E(ANGL)=3607.091 |
| E(DIHE)=2549.547 E(IMPR)=341.266 E(VDW )=920.992 E(ELEC)=-30299.962 |
| E(HARM)=0.000 E(CDIH)=25.350 E(NCS )=0.000 E(NOE )=69.501 |
| 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)=28.059 E(kin)=56.631 temperature=2.042 |
| Etotal =63.881 grad(E)=0.213 E(BOND)=62.572 E(ANGL)=32.434 |
| E(DIHE)=6.160 E(IMPR)=3.208 E(VDW )=22.456 E(ELEC)=53.869 |
| E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=6.593 |
| 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 1050 steps -----------------------------
| E(kin)+E(total)=-3743.420 E(kin)=13880.765 temperature=500.510 |
| Etotal =-17624.185 grad(E)=35.404 E(BOND)=4441.264 E(ANGL)=3614.517 |
| E(DIHE)=2624.665 E(IMPR)=341.081 E(VDW )=1148.083 E(ELEC)=-29889.648 |
| E(HARM)=0.000 E(CDIH)=25.312 E(NCS )=0.000 E(NOE )=70.541 |
| 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 1050 steps -----------------------
| E(kin)+E(total)=780.241 E(kin)=94.300 temperature=3.400 |
| Etotal =780.106 grad(E)=0.597 E(BOND)=123.120 E(ANGL)=76.941 |
| E(DIHE)=120.885 E(IMPR)=26.266 E(VDW )=181.026 E(ELEC)=549.878 |
| E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=11.288 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1069445 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069735 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069514 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069716 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070067 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1100 at 4.40000 ps --------------------------------
| E(kin)+E(total)=-4697.307 E(kin)=13957.153 temperature=503.264 |
| Etotal =-18654.459 grad(E)=34.097 E(BOND)=4202.544 E(ANGL)=3559.121 |
| E(DIHE)=2549.102 E(IMPR)=313.591 E(VDW )=1110.321 E(ELEC)=-30472.548 |
| E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=62.544 |
| 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)=-4609.957 E(kin)=13873.662 temperature=500.254 |
| Etotal =-18483.619 grad(E)=34.887 E(BOND)=4329.181 E(ANGL)=3584.269 |
| E(DIHE)=2537.996 E(IMPR)=325.443 E(VDW )=933.244 E(ELEC)=-30282.189 |
| E(HARM)=0.000 E(CDIH)=22.901 E(NCS )=0.000 E(NOE )=65.537 |
| 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)=38.411 E(kin)=76.085 temperature=2.743 |
| Etotal =84.859 grad(E)=0.254 E(BOND)=52.263 E(ANGL)=50.688 |
| E(DIHE)=11.664 E(IMPR)=7.138 E(VDW )=53.327 E(ELEC)=90.998 |
| E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=11.164 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1100 steps -----------------------------
| E(kin)+E(total)=-3782.808 E(kin)=13880.442 temperature=500.498 |
| Etotal =-17663.250 grad(E)=35.381 E(BOND)=4436.170 E(ANGL)=3613.142 |
| E(DIHE)=2620.726 E(IMPR)=340.370 E(VDW )=1138.318 E(ELEC)=-29907.491 |
| E(HARM)=0.000 E(CDIH)=25.202 E(NCS )=0.000 E(NOE )=70.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1100 steps -----------------------
| E(kin)+E(total)=783.422 E(kin)=93.560 temperature=3.374 |
| Etotal =783.121 grad(E)=0.595 E(BOND)=123.040 E(ANGL)=76.206 |
| E(DIHE)=119.503 E(IMPR)=25.913 E(VDW )=182.792 E(ELEC)=543.768 |
| E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=11.330 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1070279 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070435 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070641 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070674 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070785 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1150 at 4.60000 ps --------------------------------
| E(kin)+E(total)=-4649.905 E(kin)=13745.629 temperature=495.637 |
| Etotal =-18395.534 grad(E)=34.991 E(BOND)=4343.199 E(ANGL)=3637.814 |
| E(DIHE)=2525.631 E(IMPR)=340.455 E(VDW )=1046.247 E(ELEC)=-30389.538 |
| E(HARM)=0.000 E(CDIH)=31.804 E(NCS )=0.000 E(NOE )=68.853 |
| 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)=-4704.287 E(kin)=13858.769 temperature=499.717 |
| Etotal =-18563.055 grad(E)=34.877 E(BOND)=4332.929 E(ANGL)=3582.193 |
| E(DIHE)=2531.766 E(IMPR)=346.920 E(VDW )=1087.849 E(ELEC)=-30546.215 |
| E(HARM)=0.000 E(CDIH)=27.149 E(NCS )=0.000 E(NOE )=74.353 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.449 E(kin)=69.337 temperature=2.500 |
| Etotal =84.931 grad(E)=0.275 E(BOND)=53.107 E(ANGL)=46.644 |
| E(DIHE)=10.229 E(IMPR)=12.974 E(VDW )=50.666 E(ELEC)=93.106 |
| E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=10.810 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1150 steps -----------------------------
| E(kin)+E(total)=-3822.872 E(kin)=13879.500 temperature=500.464 |
| Etotal =-17702.372 grad(E)=35.359 E(BOND)=4431.681 E(ANGL)=3611.796 |
| E(DIHE)=2616.858 E(IMPR)=340.655 E(VDW )=1136.124 E(ELEC)=-29935.262 |
| E(HARM)=0.000 E(CDIH)=25.287 E(NCS )=0.000 E(NOE )=70.489 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1150 steps -----------------------
| E(kin)+E(total)=788.960 E(kin)=92.744 temperature=3.344 |
| Etotal =787.781 grad(E)=0.594 E(BOND)=122.664 E(ANGL)=75.427 |
| E(DIHE)=118.295 E(IMPR)=25.522 E(VDW )=179.381 E(ELEC)=547.879 |
| E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=11.338 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1070918 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070748 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070770 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070253 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1200 at 4.80000 ps --------------------------------
| E(kin)+E(total)=-4757.171 E(kin)=13946.842 temperature=502.893 |
| Etotal =-18704.013 grad(E)=34.904 E(BOND)=4284.664 E(ANGL)=3486.866 |
| E(DIHE)=2561.758 E(IMPR)=347.771 E(VDW )=851.597 E(ELEC)=-30347.394 |
| E(HARM)=0.000 E(CDIH)=22.050 E(NCS )=0.000 E(NOE )=88.676 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4626.486 E(kin)=13887.135 temperature=500.740 |
| Etotal =-18513.620 grad(E)=34.914 E(BOND)=4331.879 E(ANGL)=3592.762 |
| E(DIHE)=2522.382 E(IMPR)=359.899 E(VDW )=914.727 E(ELEC)=-30338.245 |
| E(HARM)=0.000 E(CDIH)=25.597 E(NCS )=0.000 E(NOE )=77.379 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=36.742 E(kin)=59.758 temperature=2.155 |
| Etotal =84.628 grad(E)=0.179 E(BOND)=51.332 E(ANGL)=54.426 |
| E(DIHE)=11.409 E(IMPR)=10.837 E(VDW )=70.513 E(ELEC)=46.365 |
| E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=7.592 |
| 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 1200 steps -----------------------------
| E(kin)+E(total)=-3856.356 E(kin)=13879.818 temperature=500.476 |
| Etotal =-17736.174 grad(E)=35.340 E(BOND)=4427.523 E(ANGL)=3611.003 |
| E(DIHE)=2612.921 E(IMPR)=341.457 E(VDW )=1126.899 E(ELEC)=-29952.053 |
| E(HARM)=0.000 E(CDIH)=25.300 E(NCS )=0.000 E(NOE )=70.776 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1200 steps -----------------------
| E(kin)+E(total)=788.901 E(kin)=91.620 temperature=3.304 |
| Etotal =788.238 grad(E)=0.589 E(BOND)=122.176 E(ANGL)=74.767 |
| E(DIHE)=117.356 E(IMPR)=25.376 E(VDW )=181.663 E(ELEC)=542.437 |
| E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=11.291 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1069921 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070141 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069931 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069830 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069481 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1250 at 5.00000 ps --------------------------------
| E(kin)+E(total)=-4655.382 E(kin)=13849.468 temperature=499.382 |
| Etotal =-18504.850 grad(E)=35.039 E(BOND)=4328.253 E(ANGL)=3573.936 |
| E(DIHE)=2569.908 E(IMPR)=350.405 E(VDW )=852.679 E(ELEC)=-30284.876 |
| E(HARM)=0.000 E(CDIH)=29.625 E(NCS )=0.000 E(NOE )=75.221 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4743.530 E(kin)=13851.353 temperature=499.450 |
| Etotal =-18594.883 grad(E)=34.863 E(BOND)=4313.609 E(ANGL)=3567.609 |
| E(DIHE)=2554.515 E(IMPR)=338.261 E(VDW )=835.223 E(ELEC)=-30307.606 |
| E(HARM)=0.000 E(CDIH)=26.918 E(NCS )=0.000 E(NOE )=76.587 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.060 E(kin)=54.009 temperature=1.947 |
| Etotal =71.157 grad(E)=0.206 E(BOND)=62.091 E(ANGL)=49.705 |
| E(DIHE)=9.555 E(IMPR)=14.291 E(VDW )=33.085 E(ELEC)=72.348 |
| E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=9.357 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1250 steps -----------------------------
| E(kin)+E(total)=-3891.843 E(kin)=13878.680 temperature=500.435 |
| Etotal =-17770.523 grad(E)=35.321 E(BOND)=4422.966 E(ANGL)=3609.267 |
| E(DIHE)=2610.585 E(IMPR)=341.329 E(VDW )=1115.232 E(ELEC)=-29966.275 |
| E(HARM)=0.000 E(CDIH)=25.364 E(NCS )=0.000 E(NOE )=71.009 |
| 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 1250 steps -----------------------
| E(kin)+E(total)=792.314 E(kin)=90.588 temperature=3.266 |
| Etotal =790.559 grad(E)=0.586 E(BOND)=122.403 E(ANGL)=74.415 |
| E(DIHE)=115.569 E(IMPR)=25.034 E(VDW )=187.061 E(ELEC)=536.220 |
| E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=11.278 |
| 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 1069280 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069270 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069147 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068924 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068644 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1300 at 5.20000 ps --------------------------------
| E(kin)+E(total)=-4490.269 E(kin)=13908.286 temperature=501.502 |
| Etotal =-18398.556 grad(E)=34.951 E(BOND)=4311.148 E(ANGL)=3518.449 |
| E(DIHE)=2549.082 E(IMPR)=374.502 E(VDW )=918.893 E(ELEC)=-30166.942 |
| E(HARM)=0.000 E(CDIH)=17.080 E(NCS )=0.000 E(NOE )=79.234 |
| 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)=-4570.673 E(kin)=13846.529 temperature=499.276 |
| Etotal =-18417.202 grad(E)=35.014 E(BOND)=4336.814 E(ANGL)=3578.358 |
| E(DIHE)=2559.993 E(IMPR)=352.443 E(VDW )=890.589 E(ELEC)=-30231.858 |
| E(HARM)=0.000 E(CDIH)=25.402 E(NCS )=0.000 E(NOE )=71.058 |
| 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 50 steps -----------------------
| E(kin)+E(total)=58.819 E(kin)=48.472 temperature=1.748 |
| Etotal =71.776 grad(E)=0.132 E(BOND)=58.179 E(ANGL)=47.797 |
| E(DIHE)=16.123 E(IMPR)=11.205 E(VDW )=22.232 E(ELEC)=55.170 |
| E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=7.012 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1300 steps -----------------------------
| E(kin)+E(total)=-3917.952 E(kin)=13877.443 temperature=500.390 |
| Etotal =-17795.395 grad(E)=35.309 E(BOND)=4419.653 E(ANGL)=3608.078 |
| E(DIHE)=2608.639 E(IMPR)=341.756 E(VDW )=1106.592 E(ELEC)=-29976.489 |
| E(HARM)=0.000 E(CDIH)=25.366 E(NCS )=0.000 E(NOE )=71.010 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1300 steps -----------------------
| E(kin)+E(total)=787.903 E(kin)=89.550 temperature=3.229 |
| Etotal =785.245 grad(E)=0.579 E(BOND)=121.700 E(ANGL)=73.810 |
| E(DIHE)=113.786 E(IMPR)=24.739 E(VDW )=188.498 E(ELEC)=528.393 |
| E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=11.144 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1068755 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068742 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068730 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068414 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1350 at 5.40000 ps --------------------------------
| E(kin)+E(total)=-4383.206 E(kin)=13789.228 temperature=497.209 |
| Etotal =-18172.434 grad(E)=35.066 E(BOND)=4356.831 E(ANGL)=3699.781 |
| E(DIHE)=2524.283 E(IMPR)=332.579 E(VDW )=882.453 E(ELEC)=-30057.255 |
| E(HARM)=0.000 E(CDIH)=20.843 E(NCS )=0.000 E(NOE )=68.049 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4425.718 E(kin)=13849.942 temperature=499.399 |
| Etotal =-18275.659 grad(E)=35.138 E(BOND)=4362.553 E(ANGL)=3606.815 |
| E(DIHE)=2531.017 E(IMPR)=339.580 E(VDW )=866.776 E(ELEC)=-30070.769 |
| E(HARM)=0.000 E(CDIH)=22.028 E(NCS )=0.000 E(NOE )=66.341 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=37.393 E(kin)=47.076 temperature=1.697 |
| Etotal =57.187 grad(E)=0.136 E(BOND)=55.259 E(ANGL)=48.904 |
| E(DIHE)=13.573 E(IMPR)=11.681 E(VDW )=51.351 E(ELEC)=67.680 |
| E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=9.765 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1350 steps -----------------------------
| E(kin)+E(total)=-3936.758 E(kin)=13876.424 temperature=500.354 |
| Etotal =-17813.183 grad(E)=35.303 E(BOND)=4417.538 E(ANGL)=3608.032 |
| E(DIHE)=2605.764 E(IMPR)=341.676 E(VDW )=1097.710 E(ELEC)=-29979.981 |
| E(HARM)=0.000 E(CDIH)=25.242 E(NCS )=0.000 E(NOE )=70.837 |
| 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 1350 steps -----------------------
| E(kin)+E(total)=779.132 E(kin)=88.494 temperature=3.191 |
| Etotal =775.964 grad(E)=0.569 E(BOND)=120.381 E(ANGL)=73.039 |
| E(DIHE)=112.647 E(IMPR)=24.384 E(VDW )=190.694 E(ELEC)=518.985 |
| E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=11.131 |
| 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 1068703 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068688 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068787 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069089 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069005 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1400 at 5.60000 ps --------------------------------
| E(kin)+E(total)=-4481.642 E(kin)=13957.836 temperature=503.289 |
| Etotal =-18439.478 grad(E)=34.960 E(BOND)=4294.558 E(ANGL)=3610.411 |
| E(DIHE)=2541.113 E(IMPR)=330.609 E(VDW )=839.625 E(ELEC)=-30141.347 |
| E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=74.517 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4443.492 E(kin)=13884.533 temperature=500.646 |
| Etotal =-18328.025 grad(E)=35.109 E(BOND)=4356.163 E(ANGL)=3600.961 |
| E(DIHE)=2524.577 E(IMPR)=329.178 E(VDW )=878.492 E(ELEC)=-30107.371 |
| E(HARM)=0.000 E(CDIH)=20.559 E(NCS )=0.000 E(NOE )=69.416 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=40.244 E(kin)=61.808 temperature=2.229 |
| Etotal =64.273 grad(E)=0.161 E(BOND)=59.029 E(ANGL)=32.016 |
| E(DIHE)=8.426 E(IMPR)=7.557 E(VDW )=20.828 E(ELEC)=36.279 |
| E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=11.220 |
| 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 1400 steps -----------------------------
| E(kin)+E(total)=-3954.856 E(kin)=13876.714 temperature=500.364 |
| Etotal =-17831.570 grad(E)=35.296 E(BOND)=4415.346 E(ANGL)=3607.779 |
| E(DIHE)=2602.865 E(IMPR)=341.229 E(VDW )=1089.880 E(ELEC)=-29984.531 |
| E(HARM)=0.000 E(CDIH)=25.075 E(NCS )=0.000 E(NOE )=70.787 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1400 steps -----------------------
| E(kin)+E(total)=770.887 E(kin)=87.694 temperature=3.162 |
| Etotal =768.044 grad(E)=0.561 E(BOND)=119.282 E(ANGL)=71.990 |
| E(DIHE)=111.650 E(IMPR)=24.099 E(VDW )=191.667 E(ELEC)=510.227 |
| E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=11.137 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1069133 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069225 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069187 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069509 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1450 at 5.80000 ps --------------------------------
| E(kin)+E(total)=-4495.096 E(kin)=13816.566 temperature=498.195 |
| Etotal =-18311.662 grad(E)=35.183 E(BOND)=4410.049 E(ANGL)=3565.807 |
| E(DIHE)=2514.121 E(IMPR)=328.776 E(VDW )=994.696 E(ELEC)=-30212.885 |
| E(HARM)=0.000 E(CDIH)=19.059 E(NCS )=0.000 E(NOE )=68.716 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4551.352 E(kin)=13864.700 temperature=499.931 |
| Etotal =-18416.051 grad(E)=35.109 E(BOND)=4346.215 E(ANGL)=3595.638 |
| E(DIHE)=2531.174 E(IMPR)=342.270 E(VDW )=885.735 E(ELEC)=-30207.545 |
| E(HARM)=0.000 E(CDIH)=21.886 E(NCS )=0.000 E(NOE )=68.576 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.744 E(kin)=46.042 temperature=1.660 |
| Etotal =50.193 grad(E)=0.141 E(BOND)=46.635 E(ANGL)=40.138 |
| E(DIHE)=10.092 E(IMPR)=7.117 E(VDW )=54.662 E(ELEC)=50.221 |
| E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=13.286 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1450 steps -----------------------------
| E(kin)+E(total)=-3975.425 E(kin)=13876.300 temperature=500.349 |
| Etotal =-17851.724 grad(E)=35.290 E(BOND)=4412.962 E(ANGL)=3607.360 |
| E(DIHE)=2600.393 E(IMPR)=341.265 E(VDW )=1082.841 E(ELEC)=-29992.221 |
| E(HARM)=0.000 E(CDIH)=24.965 E(NCS )=0.000 E(NOE )=70.710 |
| 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 1450 steps -----------------------
| E(kin)+E(total)=765.271 E(kin)=86.620 temperature=3.123 |
| Etotal =762.241 grad(E)=0.553 E(BOND)=118.202 E(ANGL)=71.164 |
| E(DIHE)=110.501 E(IMPR)=23.717 E(VDW )=192.249 E(ELEC)=503.088 |
| E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=11.226 |
| 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 1069729 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069568 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069986 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070174 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070032 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1500 at 6.00000 ps --------------------------------
| E(kin)+E(total)=-4579.665 E(kin)=13893.757 temperature=500.979 |
| Etotal =-18473.421 grad(E)=34.885 E(BOND)=4347.488 E(ANGL)=3591.494 |
| E(DIHE)=2532.560 E(IMPR)=341.293 E(VDW )=873.210 E(ELEC)=-30246.115 |
| E(HARM)=0.000 E(CDIH)=28.492 E(NCS )=0.000 E(NOE )=58.156 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4571.392 E(kin)=13878.486 temperature=500.428 |
| Etotal =-18449.878 grad(E)=35.098 E(BOND)=4339.193 E(ANGL)=3581.559 |
| E(DIHE)=2534.532 E(IMPR)=335.734 E(VDW )=931.007 E(ELEC)=-30268.586 |
| E(HARM)=0.000 E(CDIH)=22.205 E(NCS )=0.000 E(NOE )=74.477 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.360 E(kin)=70.792 temperature=2.553 |
| Etotal =75.791 grad(E)=0.311 E(BOND)=55.786 E(ANGL)=45.741 |
| E(DIHE)=16.070 E(IMPR)=4.543 E(VDW )=54.877 E(ELEC)=45.635 |
| E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=9.320 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1500 steps -----------------------------
| E(kin)+E(total)=-3995.290 E(kin)=13876.373 temperature=500.352 |
| Etotal =-17871.663 grad(E)=35.283 E(BOND)=4410.503 E(ANGL)=3606.500 |
| E(DIHE)=2598.197 E(IMPR)=341.081 E(VDW )=1077.780 E(ELEC)=-30001.433 |
| E(HARM)=0.000 E(CDIH)=24.873 E(NCS )=0.000 E(NOE )=70.836 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1500 steps -----------------------
| E(kin)+E(total)=760.013 E(kin)=86.140 temperature=3.106 |
| Etotal =757.208 grad(E)=0.548 E(BOND)=117.410 E(ANGL)=70.616 |
| E(DIHE)=109.324 E(IMPR)=23.355 E(VDW )=191.236 E(ELEC)=497.183 |
| E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=11.188 |
| 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 1069939 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069872 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069991 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070200 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1550 at 6.20000 ps --------------------------------
| E(kin)+E(total)=-4552.135 E(kin)=13874.306 temperature=500.277 |
| Etotal =-18426.441 grad(E)=35.188 E(BOND)=4458.707 E(ANGL)=3563.338 |
| E(DIHE)=2511.318 E(IMPR)=343.600 E(VDW )=985.051 E(ELEC)=-30375.362 |
| E(HARM)=0.000 E(CDIH)=13.235 E(NCS )=0.000 E(NOE )=73.674 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4598.880 E(kin)=13864.231 temperature=499.914 |
| Etotal =-18463.110 grad(E)=35.085 E(BOND)=4335.232 E(ANGL)=3586.282 |
| E(DIHE)=2522.103 E(IMPR)=347.096 E(VDW )=920.994 E(ELEC)=-30259.214 |
| E(HARM)=0.000 E(CDIH)=21.493 E(NCS )=0.000 E(NOE )=62.904 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.113 E(kin)=55.734 temperature=2.010 |
| Etotal =69.438 grad(E)=0.148 E(BOND)=48.200 E(ANGL)=49.871 |
| E(DIHE)=10.370 E(IMPR)=8.829 E(VDW )=94.943 E(ELEC)=69.293 |
| E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=5.569 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1550 steps -----------------------------
| E(kin)+E(total)=-4014.761 E(kin)=13875.981 temperature=500.338 |
| Etotal =-17890.742 grad(E)=35.277 E(BOND)=4408.075 E(ANGL)=3605.848 |
| E(DIHE)=2595.743 E(IMPR)=341.275 E(VDW )=1072.722 E(ELEC)=-30009.749 |
| E(HARM)=0.000 E(CDIH)=24.764 E(NCS )=0.000 E(NOE )=70.580 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1550 steps -----------------------
| E(kin)+E(total)=755.267 E(kin)=85.355 temperature=3.078 |
| Etotal =752.293 grad(E)=0.541 E(BOND)=116.586 E(ANGL)=70.134 |
| E(DIHE)=108.400 E(IMPR)=23.054 E(VDW )=190.918 E(ELEC)=491.372 |
| E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=11.140 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1070317 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070465 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070582 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070535 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070925 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1600 at 6.40000 ps --------------------------------
| E(kin)+E(total)=-4582.070 E(kin)=13841.435 temperature=499.092 |
| Etotal =-18423.504 grad(E)=35.457 E(BOND)=4466.375 E(ANGL)=3583.292 |
| E(DIHE)=2537.625 E(IMPR)=319.678 E(VDW )=978.481 E(ELEC)=-30390.976 |
| E(HARM)=0.000 E(CDIH)=17.935 E(NCS )=0.000 E(NOE )=64.087 |
| 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)=-4622.404 E(kin)=13871.605 temperature=500.180 |
| Etotal =-18494.009 grad(E)=35.043 E(BOND)=4332.294 E(ANGL)=3569.517 |
| E(DIHE)=2517.366 E(IMPR)=343.612 E(VDW )=950.061 E(ELEC)=-30303.020 |
| E(HARM)=0.000 E(CDIH)=25.003 E(NCS )=0.000 E(NOE )=71.158 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.482 E(kin)=71.299 temperature=2.571 |
| Etotal =69.218 grad(E)=0.187 E(BOND)=52.875 E(ANGL)=32.351 |
| E(DIHE)=12.367 E(IMPR)=9.048 E(VDW )=43.548 E(ELEC)=60.585 |
| E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=5.252 |
| 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 1600 steps -----------------------------
| E(kin)+E(total)=-4033.750 E(kin)=13875.844 temperature=500.333 |
| Etotal =-17909.594 grad(E)=35.270 E(BOND)=4405.707 E(ANGL)=3604.713 |
| E(DIHE)=2593.293 E(IMPR)=341.348 E(VDW )=1068.889 E(ELEC)=-30018.913 |
| E(HARM)=0.000 E(CDIH)=24.771 E(NCS )=0.000 E(NOE )=70.598 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1600 steps -----------------------
| E(kin)+E(total)=750.877 E(kin)=84.955 temperature=3.063 |
| Etotal =747.948 grad(E)=0.535 E(BOND)=115.882 E(ANGL)=69.554 |
| E(DIHE)=107.583 E(IMPR)=22.751 E(VDW )=189.276 E(ELEC)=486.436 |
| E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=11.004 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1070943 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1071114 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1071338 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1071519 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1071667 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1650 at 6.60000 ps --------------------------------
| E(kin)+E(total)=-4573.289 E(kin)=13865.157 temperature=499.947 |
| Etotal =-18438.446 grad(E)=35.278 E(BOND)=4358.992 E(ANGL)=3603.138 |
| E(DIHE)=2535.220 E(IMPR)=338.588 E(VDW )=840.029 E(ELEC)=-30195.565 |
| E(HARM)=0.000 E(CDIH)=24.222 E(NCS )=0.000 E(NOE )=56.930 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4624.053 E(kin)=13864.431 temperature=499.921 |
| Etotal =-18488.485 grad(E)=35.081 E(BOND)=4342.624 E(ANGL)=3582.236 |
| E(DIHE)=2546.326 E(IMPR)=335.014 E(VDW )=836.911 E(ELEC)=-30223.252 |
| E(HARM)=0.000 E(CDIH)=25.417 E(NCS )=0.000 E(NOE )=66.240 |
| 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 50 steps -----------------------
| E(kin)+E(total)=58.003 E(kin)=64.654 temperature=2.331 |
| Etotal =82.282 grad(E)=0.144 E(BOND)=45.742 E(ANGL)=35.437 |
| E(DIHE)=10.957 E(IMPR)=13.350 E(VDW )=40.983 E(ELEC)=52.117 |
| E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=7.460 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1650 steps -----------------------------
| E(kin)+E(total)=-4051.638 E(kin)=13875.498 temperature=500.320 |
| Etotal =-17927.136 grad(E)=35.264 E(BOND)=4403.795 E(ANGL)=3604.032 |
| E(DIHE)=2591.870 E(IMPR)=341.156 E(VDW )=1061.859 E(ELEC)=-30025.106 |
| E(HARM)=0.000 E(CDIH)=24.791 E(NCS )=0.000 E(NOE )=70.466 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1650 steps -----------------------
| E(kin)+E(total)=746.372 E(kin)=84.434 temperature=3.045 |
| Etotal =743.321 grad(E)=0.528 E(BOND)=114.901 E(ANGL)=68.877 |
| E(DIHE)=106.263 E(IMPR)=22.550 E(VDW )=190.714 E(ELEC)=480.374 |
| E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=10.939 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1071909 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1072300 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1072565 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1072939 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073286 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1700 at 6.80000 ps --------------------------------
| E(kin)+E(total)=-4496.948 E(kin)=13848.549 temperature=499.348 |
| Etotal =-18345.498 grad(E)=35.180 E(BOND)=4307.099 E(ANGL)=3681.098 |
| E(DIHE)=2550.258 E(IMPR)=321.385 E(VDW )=984.084 E(ELEC)=-30271.412 |
| E(HARM)=0.000 E(CDIH)=26.723 E(NCS )=0.000 E(NOE )=55.268 |
| 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)=-4478.097 E(kin)=13856.682 temperature=499.642 |
| Etotal =-18334.779 grad(E)=35.179 E(BOND)=4357.658 E(ANGL)=3609.905 |
| E(DIHE)=2536.781 E(IMPR)=340.428 E(VDW )=940.828 E(ELEC)=-30206.261 |
| E(HARM)=0.000 E(CDIH)=24.324 E(NCS )=0.000 E(NOE )=61.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=60.548 E(kin)=55.280 temperature=1.993 |
| Etotal =69.970 grad(E)=0.156 E(BOND)=51.899 E(ANGL)=40.575 |
| E(DIHE)=11.246 E(IMPR)=9.823 E(VDW )=39.967 E(ELEC)=72.192 |
| E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=5.877 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1700 steps -----------------------------
| E(kin)+E(total)=-4064.181 E(kin)=13874.945 temperature=500.300 |
| Etotal =-17939.126 grad(E)=35.261 E(BOND)=4402.438 E(ANGL)=3604.205 |
| E(DIHE)=2590.250 E(IMPR)=341.134 E(VDW )=1058.300 E(ELEC)=-30030.434 |
| E(HARM)=0.000 E(CDIH)=24.777 E(NCS )=0.000 E(NOE )=70.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1700 steps -----------------------
| E(kin)+E(total)=738.909 E(kin)=83.782 temperature=3.021 |
| Etotal =735.638 grad(E)=0.521 E(BOND)=113.815 E(ANGL)=68.220 |
| E(DIHE)=105.119 E(IMPR)=22.280 E(VDW )=189.122 E(ELEC)=474.407 |
| E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=10.928 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1073446 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073515 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073220 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073090 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1750 at 7.00000 ps --------------------------------
| E(kin)+E(total)=-4483.362 E(kin)=13899.153 temperature=501.173 |
| Etotal =-18382.515 grad(E)=34.801 E(BOND)=4267.705 E(ANGL)=3646.483 |
| E(DIHE)=2525.869 E(IMPR)=312.266 E(VDW )=910.998 E(ELEC)=-30126.831 |
| E(HARM)=0.000 E(CDIH)=16.798 E(NCS )=0.000 E(NOE )=64.197 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4462.088 E(kin)=13864.824 temperature=499.935 |
| Etotal =-18326.912 grad(E)=35.115 E(BOND)=4345.025 E(ANGL)=3600.294 |
| E(DIHE)=2531.622 E(IMPR)=321.241 E(VDW )=919.314 E(ELEC)=-30132.703 |
| E(HARM)=0.000 E(CDIH)=22.974 E(NCS )=0.000 E(NOE )=65.321 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.453 E(kin)=57.774 temperature=2.083 |
| Etotal =60.192 grad(E)=0.134 E(BOND)=44.725 E(ANGL)=50.674 |
| E(DIHE)=7.474 E(IMPR)=6.250 E(VDW )=43.919 E(ELEC)=70.480 |
| E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=3.925 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1750 steps -----------------------------
| E(kin)+E(total)=-4075.549 E(kin)=13874.656 temperature=500.290 |
| Etotal =-17950.205 grad(E)=35.257 E(BOND)=4400.798 E(ANGL)=3604.093 |
| E(DIHE)=2588.575 E(IMPR)=340.566 E(VDW )=1054.329 E(ELEC)=-30033.356 |
| E(HARM)=0.000 E(CDIH)=24.726 E(NCS )=0.000 E(NOE )=70.065 |
| 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 1750 steps -----------------------
| E(kin)+E(total)=731.309 E(kin)=83.169 temperature=2.999 |
| Etotal =727.996 grad(E)=0.515 E(BOND)=112.838 E(ANGL)=67.785 |
| E(DIHE)=104.074 E(IMPR)=22.233 E(VDW )=187.980 E(ELEC)=468.043 |
| E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=10.822 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1073231 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073656 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074064 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074601 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1800 at 7.20000 ps --------------------------------
| E(kin)+E(total)=-4504.306 E(kin)=13852.376 temperature=499.486 |
| Etotal =-18356.682 grad(E)=34.983 E(BOND)=4269.658 E(ANGL)=3571.655 |
| E(DIHE)=2507.937 E(IMPR)=330.690 E(VDW )=778.487 E(ELEC)=-29905.910 |
| E(HARM)=0.000 E(CDIH)=20.902 E(NCS )=0.000 E(NOE )=69.900 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4460.852 E(kin)=13868.669 temperature=500.074 |
| Etotal =-18329.521 grad(E)=35.100 E(BOND)=4337.227 E(ANGL)=3603.916 |
| E(DIHE)=2536.580 E(IMPR)=341.468 E(VDW )=860.367 E(ELEC)=-30107.130 |
| E(HARM)=0.000 E(CDIH)=24.772 E(NCS )=0.000 E(NOE )=73.280 |
| 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)=50.831 E(kin)=54.556 temperature=1.967 |
| Etotal =71.395 grad(E)=0.126 E(BOND)=42.965 E(ANGL)=46.496 |
| E(DIHE)=15.379 E(IMPR)=12.258 E(VDW )=38.621 E(ELEC)=58.520 |
| E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=5.822 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1800 steps -----------------------------
| E(kin)+E(total)=-4086.252 E(kin)=13874.489 temperature=500.284 |
| Etotal =-17960.742 grad(E)=35.253 E(BOND)=4399.032 E(ANGL)=3604.088 |
| E(DIHE)=2587.131 E(IMPR)=340.591 E(VDW )=1048.941 E(ELEC)=-30035.405 |
| E(HARM)=0.000 E(CDIH)=24.727 E(NCS )=0.000 E(NOE )=70.154 |
| 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 1800 steps -----------------------
| E(kin)+E(total)=723.905 E(kin)=82.514 temperature=2.975 |
| Etotal =720.614 grad(E)=0.509 E(BOND)=111.978 E(ANGL)=67.284 |
| E(DIHE)=103.005 E(IMPR)=22.018 E(VDW )=188.182 E(ELEC)=461.758 |
| E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=10.728 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1074799 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074819 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074745 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074437 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074033 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1850 at 7.40000 ps --------------------------------
| E(kin)+E(total)=-4391.632 E(kin)=13839.062 temperature=499.006 |
| Etotal =-18230.695 grad(E)=35.339 E(BOND)=4326.641 E(ANGL)=3596.043 |
| E(DIHE)=2532.212 E(IMPR)=350.090 E(VDW )=819.840 E(ELEC)=-29961.290 |
| E(HARM)=0.000 E(CDIH)=36.602 E(NCS )=0.000 E(NOE )=69.168 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4387.903 E(kin)=13854.648 temperature=499.568 |
| Etotal =-18242.551 grad(E)=35.086 E(BOND)=4328.787 E(ANGL)=3591.196 |
| E(DIHE)=2517.533 E(IMPR)=346.402 E(VDW )=814.697 E(ELEC)=-29934.762 |
| E(HARM)=0.000 E(CDIH)=29.505 E(NCS )=0.000 E(NOE )=64.090 |
| 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)=52.091 E(kin)=65.400 temperature=2.358 |
| Etotal =69.728 grad(E)=0.186 E(BOND)=52.463 E(ANGL)=46.973 |
| E(DIHE)=14.107 E(IMPR)=15.891 E(VDW )=19.733 E(ELEC)=44.233 |
| E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=4.791 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1850 steps -----------------------------
| E(kin)+E(total)=-4094.405 E(kin)=13873.953 temperature=500.264 |
| Etotal =-17968.358 grad(E)=35.248 E(BOND)=4397.133 E(ANGL)=3603.739 |
| E(DIHE)=2585.250 E(IMPR)=340.748 E(VDW )=1042.610 E(ELEC)=-30032.685 |
| E(HARM)=0.000 E(CDIH)=24.856 E(NCS )=0.000 E(NOE )=69.990 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1850 steps -----------------------
| E(kin)+E(total)=715.780 E(kin)=82.162 temperature=2.963 |
| Etotal =712.369 grad(E)=0.503 E(BOND)=111.375 E(ANGL)=66.849 |
| E(DIHE)=102.255 E(IMPR)=21.895 E(VDW )=189.496 E(ELEC)=455.826 |
| E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=10.656 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1074091 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074088 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074117 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074584 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1075002 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1900 at 7.60000 ps --------------------------------
| E(kin)+E(total)=-4422.744 E(kin)=13856.588 temperature=499.638 |
| Etotal =-18279.332 grad(E)=35.028 E(BOND)=4333.414 E(ANGL)=3670.249 |
| E(DIHE)=2500.431 E(IMPR)=324.380 E(VDW )=768.779 E(ELEC)=-29963.704 |
| E(HARM)=0.000 E(CDIH)=27.206 E(NCS )=0.000 E(NOE )=59.912 |
| 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)=-4420.576 E(kin)=13869.331 temperature=500.098 |
| Etotal =-18289.907 grad(E)=35.038 E(BOND)=4324.074 E(ANGL)=3634.383 |
| E(DIHE)=2512.053 E(IMPR)=337.810 E(VDW )=797.073 E(ELEC)=-29991.017 |
| E(HARM)=0.000 E(CDIH)=25.041 E(NCS )=0.000 E(NOE )=70.676 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.196 E(kin)=51.949 temperature=1.873 |
| Etotal =53.899 grad(E)=0.166 E(BOND)=39.426 E(ANGL)=57.210 |
| E(DIHE)=18.163 E(IMPR)=9.174 E(VDW )=59.546 E(ELEC)=40.227 |
| E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=5.803 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1900 steps -----------------------------
| E(kin)+E(total)=-4102.988 E(kin)=13873.832 temperature=500.260 |
| Etotal =-17976.820 grad(E)=35.243 E(BOND)=4395.211 E(ANGL)=3604.546 |
| E(DIHE)=2583.323 E(IMPR)=340.671 E(VDW )=1036.148 E(ELEC)=-30031.588 |
| E(HARM)=0.000 E(CDIH)=24.861 E(NCS )=0.000 E(NOE )=70.008 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1900 steps -----------------------
| E(kin)+E(total)=708.238 E(kin)=81.513 temperature=2.939 |
| Etotal =704.869 grad(E)=0.499 E(BOND)=110.705 E(ANGL)=66.794 |
| E(DIHE)=101.621 E(IMPR)=21.661 E(VDW )=191.316 E(ELEC)=449.885 |
| E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=10.558 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1075193 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1075328 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1075418 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1075706 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1950 at 7.80000 ps --------------------------------
| E(kin)+E(total)=-4603.908 E(kin)=13935.213 temperature=502.473 |
| Etotal =-18539.121 grad(E)=34.619 E(BOND)=4252.882 E(ANGL)=3659.869 |
| E(DIHE)=2511.226 E(IMPR)=340.282 E(VDW )=783.569 E(ELEC)=-30182.745 |
| E(HARM)=0.000 E(CDIH)=22.129 E(NCS )=0.000 E(NOE )=73.668 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4432.227 E(kin)=13889.809 temperature=500.836 |
| Etotal =-18322.036 grad(E)=34.984 E(BOND)=4310.947 E(ANGL)=3680.516 |
| E(DIHE)=2516.719 E(IMPR)=334.109 E(VDW )=816.558 E(ELEC)=-30076.540 |
| E(HARM)=0.000 E(CDIH)=29.547 E(NCS )=0.000 E(NOE )=66.108 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=80.657 E(kin)=56.380 temperature=2.033 |
| Etotal =112.750 grad(E)=0.168 E(BOND)=38.932 E(ANGL)=43.956 |
| E(DIHE)=9.755 E(IMPR)=7.153 E(VDW )=30.759 E(ELEC)=66.909 |
| E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=10.474 |
| 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 1950 steps -----------------------------
| E(kin)+E(total)=-4111.430 E(kin)=13874.241 temperature=500.275 |
| Etotal =-17985.672 grad(E)=35.236 E(BOND)=4393.050 E(ANGL)=3606.494 |
| E(DIHE)=2581.616 E(IMPR)=340.503 E(VDW )=1030.518 E(ELEC)=-30032.741 |
| E(HARM)=0.000 E(CDIH)=24.981 E(NCS )=0.000 E(NOE )=69.908 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1950 steps -----------------------
| E(kin)+E(total)=701.153 E(kin)=81.006 temperature=2.921 |
| Etotal =698.144 grad(E)=0.495 E(BOND)=110.262 E(ANGL)=67.385 |
| E(DIHE)=100.873 E(IMPR)=21.437 E(VDW )=192.074 E(ELEC)=444.266 |
| E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=10.574 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1076094 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076349 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076921 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077410 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077991 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 2000 at 8.00000 ps --------------------------------
| E(kin)+E(total)=-4562.447 E(kin)=13940.110 temperature=502.650 |
| Etotal =-18502.557 grad(E)=34.997 E(BOND)=4276.519 E(ANGL)=3655.505 |
| E(DIHE)=2498.910 E(IMPR)=328.580 E(VDW )=905.642 E(ELEC)=-30257.594 |
| E(HARM)=0.000 E(CDIH)=24.626 E(NCS )=0.000 E(NOE )=65.254 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-4598.078 E(kin)=13863.803 temperature=499.898 |
| Etotal =-18461.881 grad(E)=34.882 E(BOND)=4292.093 E(ANGL)=3669.271 |
| E(DIHE)=2511.165 E(IMPR)=332.417 E(VDW )=836.644 E(ELEC)=-30196.630 |
| E(HARM)=0.000 E(CDIH)=27.107 E(NCS )=0.000 E(NOE )=66.051 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.660 E(kin)=47.918 temperature=1.728 |
| Etotal =50.548 grad(E)=0.118 E(BOND)=39.858 E(ANGL)=42.715 |
| E(DIHE)=12.909 E(IMPR)=7.939 E(VDW )=43.617 E(ELEC)=43.312 |
| E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=8.291 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 2000 steps -----------------------------
| E(kin)+E(total)=-4123.597 E(kin)=13873.980 temperature=500.265 |
| Etotal =-17997.577 grad(E)=35.227 E(BOND)=4390.526 E(ANGL)=3608.063 |
| E(DIHE)=2579.854 E(IMPR)=340.300 E(VDW )=1025.671 E(ELEC)=-30036.838 |
| E(HARM)=0.000 E(CDIH)=25.034 E(NCS )=0.000 E(NOE )=69.812 |
| 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 2000 steps -----------------------
| E(kin)+E(total)=696.502 E(kin)=80.361 temperature=2.898 |
| Etotal =693.405 grad(E)=0.492 E(BOND)=110.190 E(ANGL)=67.594 |
| E(DIHE)=100.230 E(IMPR)=21.243 E(VDW )=192.182 E(ELEC)=439.476 |
| E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=10.540 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
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: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 9304
SELRPN: 0 atoms have been selected out of 9304
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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.02755 -0.02290 -0.00786
ang. mom. [amu A/ps] : -8212.26331 -66446.22399 167447.30081
kin. ener. [Kcal/mol] : 0.74792
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/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 22176 exclusions, 7197 interactions(1-4) and 14979 GB exclusions
NBONDS: found 1077972 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)=-2911.900 E(kin)=13772.641 temperature=496.611 |
| Etotal =-16684.540 grad(E)=34.553 E(BOND)=4203.682 E(ANGL)=3748.987 |
| E(DIHE)=4164.850 E(IMPR)=460.013 E(VDW )=905.642 E(ELEC)=-30257.594 |
| E(HARM)=0.000 E(CDIH)=24.626 E(NCS )=0.000 E(NOE )=65.254 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1077963 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078266 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078734 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078726 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-3113.808 E(kin)=13882.689 temperature=500.579 |
| Etotal =-16996.497 grad(E)=34.624 E(BOND)=4308.236 E(ANGL)=3565.804 |
| E(DIHE)=3987.038 E(IMPR)=390.101 E(VDW )=713.822 E(ELEC)=-30058.399 |
| E(HARM)=0.000 E(CDIH)=29.884 E(NCS )=0.000 E(NOE )=67.018 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2899.858 E(kin)=13894.748 temperature=501.014 |
| Etotal =-16794.605 grad(E)=35.075 E(BOND)=4379.023 E(ANGL)=3655.603 |
| E(DIHE)=4021.221 E(IMPR)=410.140 E(VDW )=757.882 E(ELEC)=-30110.680 |
| E(HARM)=0.000 E(CDIH)=24.573 E(NCS )=0.000 E(NOE )=67.632 |
| 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)=115.262 E(kin)=101.374 temperature=3.655 |
| Etotal =165.437 grad(E)=0.347 E(BOND)=79.052 E(ANGL)=75.037 |
| E(DIHE)=43.566 E(IMPR)=18.537 E(VDW )=63.420 E(ELEC)=55.487 |
| E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=4.489 |
| 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 1078949 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079405 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079772 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1080241 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1080707 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2886.654 E(kin)=13851.183 temperature=499.443 |
| Etotal =-16737.837 grad(E)=35.039 E(BOND)=4339.433 E(ANGL)=3588.837 |
| E(DIHE)=3963.108 E(IMPR)=410.419 E(VDW )=853.882 E(ELEC)=-29985.168 |
| E(HARM)=0.000 E(CDIH)=18.157 E(NCS )=0.000 E(NOE )=73.496 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2921.073 E(kin)=13838.720 temperature=498.994 |
| Etotal =-16759.792 grad(E)=35.071 E(BOND)=4367.914 E(ANGL)=3639.983 |
| E(DIHE)=3988.219 E(IMPR)=385.876 E(VDW )=764.926 E(ELEC)=-30006.260 |
| E(HARM)=0.000 E(CDIH)=24.093 E(NCS )=0.000 E(NOE )=75.456 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=67.902 E(kin)=81.279 temperature=2.931 |
| Etotal =79.965 grad(E)=0.296 E(BOND)=65.928 E(ANGL)=60.729 |
| E(DIHE)=9.397 E(IMPR)=12.168 E(VDW )=33.498 E(ELEC)=60.732 |
| E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=10.023 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2910.465 E(kin)=13866.734 temperature=500.004 |
| Etotal =-16777.199 grad(E)=35.073 E(BOND)=4373.469 E(ANGL)=3647.793 |
| E(DIHE)=4004.720 E(IMPR)=398.008 E(VDW )=761.404 E(ELEC)=-30058.470 |
| E(HARM)=0.000 E(CDIH)=24.333 E(NCS )=0.000 E(NOE )=71.544 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=95.187 E(kin)=96.053 temperature=3.463 |
| Etotal =131.091 grad(E)=0.322 E(BOND)=72.998 E(ANGL)=68.705 |
| E(DIHE)=35.573 E(IMPR)=19.825 E(VDW )=50.838 E(ELEC)=78.163 |
| E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=8.695 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1081094 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081283 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081705 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082197 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3030.661 E(kin)=13959.602 temperature=503.353 |
| Etotal =-16990.262 grad(E)=34.959 E(BOND)=4248.127 E(ANGL)=3594.367 |
| E(DIHE)=3940.455 E(IMPR)=390.345 E(VDW )=969.251 E(ELEC)=-30240.273 |
| E(HARM)=0.000 E(CDIH)=29.191 E(NCS )=0.000 E(NOE )=78.275 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2972.215 E(kin)=13887.371 temperature=500.748 |
| Etotal =-16859.586 grad(E)=35.063 E(BOND)=4370.932 E(ANGL)=3656.468 |
| E(DIHE)=3957.417 E(IMPR)=391.071 E(VDW )=863.770 E(ELEC)=-30198.568 |
| E(HARM)=0.000 E(CDIH)=22.477 E(NCS )=0.000 E(NOE )=76.847 |
| 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)=80.560 E(kin)=92.939 temperature=3.351 |
| Etotal =121.943 grad(E)=0.446 E(BOND)=60.878 E(ANGL)=69.701 |
| E(DIHE)=15.850 E(IMPR)=10.551 E(VDW )=71.052 E(ELEC)=107.023 |
| E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=8.080 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-2931.048 E(kin)=13873.613 temperature=500.252 |
| Etotal =-16804.661 grad(E)=35.070 E(BOND)=4372.623 E(ANGL)=3650.684 |
| E(DIHE)=3988.953 E(IMPR)=395.696 E(VDW )=795.526 E(ELEC)=-30105.169 |
| E(HARM)=0.000 E(CDIH)=23.715 E(NCS )=0.000 E(NOE )=73.312 |
| 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)=95.137 E(kin)=95.523 temperature=3.444 |
| Etotal =133.872 grad(E)=0.368 E(BOND)=69.205 E(ANGL)=69.159 |
| E(DIHE)=37.744 E(IMPR)=17.602 E(VDW )=75.726 E(ELEC)=110.691 |
| E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=8.855 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082734 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083191 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083843 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084278 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3042.600 E(kin)=13801.772 temperature=497.662 |
| Etotal =-16844.372 grad(E)=35.320 E(BOND)=4292.337 E(ANGL)=3662.015 |
| E(DIHE)=3986.646 E(IMPR)=365.470 E(VDW )=951.515 E(ELEC)=-30199.362 |
| E(HARM)=0.000 E(CDIH)=19.898 E(NCS )=0.000 E(NOE )=77.110 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3099.746 E(kin)=13866.422 temperature=499.993 |
| Etotal =-16966.168 grad(E)=34.995 E(BOND)=4350.297 E(ANGL)=3579.507 |
| E(DIHE)=3953.915 E(IMPR)=380.189 E(VDW )=928.727 E(ELEC)=-30258.921 |
| E(HARM)=0.000 E(CDIH)=23.931 E(NCS )=0.000 E(NOE )=76.185 |
| 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)=25.411 E(kin)=58.243 temperature=2.100 |
| Etotal =65.173 grad(E)=0.274 E(BOND)=49.684 E(ANGL)=58.736 |
| E(DIHE)=15.359 E(IMPR)=8.036 E(VDW )=30.542 E(ELEC)=49.613 |
| E(HARM)=0.000 E(CDIH)=4.683 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 200 steps -----------------------------
| E(kin)+E(total)=-2973.223 E(kin)=13871.815 temperature=500.187 |
| Etotal =-16845.038 grad(E)=35.051 E(BOND)=4367.042 E(ANGL)=3632.890 |
| E(DIHE)=3980.193 E(IMPR)=391.819 E(VDW )=828.826 E(ELEC)=-30143.607 |
| E(HARM)=0.000 E(CDIH)=23.769 E(NCS )=0.000 E(NOE )=74.030 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=110.841 E(kin)=87.757 temperature=3.164 |
| Etotal =139.262 grad(E)=0.349 E(BOND)=65.594 E(ANGL)=73.482 |
| E(DIHE)=36.846 E(IMPR)=17.135 E(VDW )=88.661 E(ELEC)=119.320 |
| E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=8.045 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.01585 -0.01255 0.04551
ang. mom. [amu A/ps] :-210161.94626-578118.01019-164658.54913
kin. ener. [Kcal/mol] : 1.37876
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-3484.036 E(kin)=13192.612 temperature=475.697 |
| Etotal =-16676.648 grad(E)=34.893 E(BOND)=4221.685 E(ANGL)=3754.202 |
| E(DIHE)=3986.646 E(IMPR)=511.658 E(VDW )=951.515 E(ELEC)=-30199.362 |
| E(HARM)=0.000 E(CDIH)=19.898 E(NCS )=0.000 E(NOE )=77.110 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1084467 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084111 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084024 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083685 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083592 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-4207.489 E(kin)=13084.509 temperature=471.799 |
| Etotal =-17291.997 grad(E)=34.737 E(BOND)=4291.360 E(ANGL)=3441.869 |
| E(DIHE)=3963.786 E(IMPR)=416.475 E(VDW )=915.537 E(ELEC)=-30444.559 |
| E(HARM)=0.000 E(CDIH)=35.132 E(NCS )=0.000 E(NOE )=88.402 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3933.684 E(kin)=13260.214 temperature=478.134 |
| Etotal =-17193.899 grad(E)=34.533 E(BOND)=4301.758 E(ANGL)=3441.132 |
| E(DIHE)=3960.722 E(IMPR)=459.950 E(VDW )=942.969 E(ELEC)=-30397.258 |
| E(HARM)=0.000 E(CDIH)=25.422 E(NCS )=0.000 E(NOE )=71.406 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=245.879 E(kin)=86.761 temperature=3.128 |
| Etotal =220.270 grad(E)=0.261 E(BOND)=69.321 E(ANGL)=80.075 |
| E(DIHE)=9.365 E(IMPR)=28.691 E(VDW )=26.087 E(ELEC)=102.682 |
| E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=10.265 |
| 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 1083204 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082878 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082736 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082522 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-4427.317 E(kin)=13092.461 temperature=472.086 |
| Etotal =-17519.779 grad(E)=34.498 E(BOND)=4276.907 E(ANGL)=3442.800 |
| E(DIHE)=3955.438 E(IMPR)=436.416 E(VDW )=804.207 E(ELEC)=-30511.329 |
| E(HARM)=0.000 E(CDIH)=19.732 E(NCS )=0.000 E(NOE )=56.050 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4317.936 E(kin)=13201.345 temperature=476.012 |
| Etotal =-17519.281 grad(E)=34.262 E(BOND)=4243.215 E(ANGL)=3438.140 |
| E(DIHE)=3952.258 E(IMPR)=450.001 E(VDW )=807.226 E(ELEC)=-30496.192 |
| E(HARM)=0.000 E(CDIH)=20.402 E(NCS )=0.000 E(NOE )=65.670 |
| 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 50 steps -----------------------
| E(kin)+E(total)=83.276 E(kin)=71.642 temperature=2.583 |
| Etotal =103.165 grad(E)=0.182 E(BOND)=68.682 E(ANGL)=39.582 |
| E(DIHE)=6.545 E(IMPR)=10.811 E(VDW )=49.809 E(ELEC)=57.903 |
| E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=6.684 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-4125.810 E(kin)=13230.780 temperature=477.073 |
| Etotal =-17356.590 grad(E)=34.397 E(BOND)=4272.486 E(ANGL)=3439.636 |
| E(DIHE)=3956.490 E(IMPR)=454.976 E(VDW )=875.097 E(ELEC)=-30446.725 |
| E(HARM)=0.000 E(CDIH)=22.912 E(NCS )=0.000 E(NOE )=68.538 |
| 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)=265.722 E(kin)=84.832 temperature=3.059 |
| Etotal =236.748 grad(E)=0.263 E(BOND)=74.955 E(ANGL)=63.179 |
| E(DIHE)=9.120 E(IMPR)=22.243 E(VDW )=78.659 E(ELEC)=96.929 |
| E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=9.124 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082624 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082252 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082470 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082346 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-4309.193 E(kin)=13322.826 temperature=480.392 |
| Etotal =-17632.018 grad(E)=34.075 E(BOND)=4201.986 E(ANGL)=3321.731 |
| E(DIHE)=3968.846 E(IMPR)=459.578 E(VDW )=907.896 E(ELEC)=-30562.033 |
| E(HARM)=0.000 E(CDIH)=14.769 E(NCS )=0.000 E(NOE )=55.210 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4376.565 E(kin)=13161.607 temperature=474.579 |
| Etotal =-17538.171 grad(E)=34.199 E(BOND)=4238.204 E(ANGL)=3417.691 |
| E(DIHE)=3969.073 E(IMPR)=435.225 E(VDW )=869.848 E(ELEC)=-30553.049 |
| E(HARM)=0.000 E(CDIH)=21.001 E(NCS )=0.000 E(NOE )=63.835 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.095 E(kin)=66.385 temperature=2.394 |
| Etotal =76.752 grad(E)=0.159 E(BOND)=55.288 E(ANGL)=41.180 |
| E(DIHE)=11.068 E(IMPR)=14.014 E(VDW )=30.470 E(ELEC)=22.789 |
| E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=6.981 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-4209.395 E(kin)=13207.722 temperature=476.242 |
| Etotal =-17417.117 grad(E)=34.331 E(BOND)=4261.059 E(ANGL)=3432.321 |
| E(DIHE)=3960.684 E(IMPR)=448.392 E(VDW )=873.347 E(ELEC)=-30482.166 |
| E(HARM)=0.000 E(CDIH)=22.275 E(NCS )=0.000 E(NOE )=66.970 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=248.564 E(kin)=85.615 temperature=3.087 |
| Etotal =216.002 grad(E)=0.251 E(BOND)=70.891 E(ANGL)=57.735 |
| E(DIHE)=11.466 E(IMPR)=21.954 E(VDW )=66.637 E(ELEC)=94.598 |
| E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=8.755 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082538 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082586 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082437 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082275 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081971 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-4291.227 E(kin)=13111.484 temperature=472.771 |
| Etotal =-17402.711 grad(E)=34.204 E(BOND)=4229.846 E(ANGL)=3400.302 |
| E(DIHE)=3973.065 E(IMPR)=462.597 E(VDW )=836.605 E(ELEC)=-30397.377 |
| E(HARM)=0.000 E(CDIH)=23.352 E(NCS )=0.000 E(NOE )=68.897 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4337.927 E(kin)=13166.248 temperature=474.746 |
| Etotal =-17504.175 grad(E)=34.251 E(BOND)=4241.478 E(ANGL)=3411.737 |
| E(DIHE)=3956.913 E(IMPR)=438.901 E(VDW )=882.437 E(ELEC)=-30524.640 |
| E(HARM)=0.000 E(CDIH)=22.385 E(NCS )=0.000 E(NOE )=66.613 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.877 E(kin)=71.018 temperature=2.561 |
| Etotal =75.110 grad(E)=0.195 E(BOND)=52.469 E(ANGL)=51.662 |
| E(DIHE)=22.648 E(IMPR)=11.831 E(VDW )=31.758 E(ELEC)=73.737 |
| E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=6.002 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-4241.528 E(kin)=13197.354 temperature=475.868 |
| Etotal =-17438.881 grad(E)=34.311 E(BOND)=4256.164 E(ANGL)=3427.175 |
| E(DIHE)=3959.741 E(IMPR)=446.019 E(VDW )=875.620 E(ELEC)=-30492.785 |
| E(HARM)=0.000 E(CDIH)=22.302 E(NCS )=0.000 E(NOE )=66.881 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=222.843 E(kin)=84.148 temperature=3.034 |
| Etotal =194.484 grad(E)=0.241 E(BOND)=67.300 E(ANGL)=56.980 |
| E(DIHE)=15.149 E(IMPR)=20.332 E(VDW )=59.983 E(ELEC)=91.701 |
| E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=8.156 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.01538 0.00897 -0.00405
ang. mom. [amu A/ps] : 146525.56001 564356.36722 419094.34370
kin. ener. [Kcal/mol] : 0.18537
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-4762.984 E(kin)=12439.868 temperature=448.554 |
| Etotal =-17202.852 grad(E)=33.820 E(BOND)=4156.911 E(ANGL)=3488.058 |
| E(DIHE)=3973.065 E(IMPR)=647.636 E(VDW )=836.605 E(ELEC)=-30397.377 |
| E(HARM)=0.000 E(CDIH)=23.352 E(NCS )=0.000 E(NOE )=68.897 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082162 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082360 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082777 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083265 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-5569.124 E(kin)=12477.154 temperature=449.899 |
| Etotal =-18046.279 grad(E)=33.200 E(BOND)=4064.059 E(ANGL)=3264.950 |
| E(DIHE)=3949.111 E(IMPR)=509.573 E(VDW )=889.122 E(ELEC)=-30815.065 |
| E(HARM)=0.000 E(CDIH)=24.817 E(NCS )=0.000 E(NOE )=67.154 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5319.811 E(kin)=12579.608 temperature=453.593 |
| Etotal =-17899.419 grad(E)=33.266 E(BOND)=4054.833 E(ANGL)=3287.937 |
| E(DIHE)=3953.956 E(IMPR)=540.881 E(VDW )=842.628 E(ELEC)=-30673.337 |
| E(HARM)=0.000 E(CDIH)=21.915 E(NCS )=0.000 E(NOE )=71.766 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=289.530 E(kin)=99.709 temperature=3.595 |
| Etotal =239.504 grad(E)=0.229 E(BOND)=57.513 E(ANGL)=53.181 |
| E(DIHE)=12.335 E(IMPR)=31.050 E(VDW )=38.496 E(ELEC)=150.940 |
| E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=4.840 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1083241 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083304 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083153 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083419 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-5895.805 E(kin)=12459.838 temperature=449.275 |
| Etotal =-18355.643 grad(E)=32.786 E(BOND)=4082.229 E(ANGL)=3265.059 |
| E(DIHE)=3949.762 E(IMPR)=513.451 E(VDW )=1034.724 E(ELEC)=-31272.429 |
| E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=63.848 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5695.550 E(kin)=12518.806 temperature=451.401 |
| Etotal =-18214.356 grad(E)=33.009 E(BOND)=4021.051 E(ANGL)=3285.551 |
| E(DIHE)=3956.745 E(IMPR)=504.408 E(VDW )=1012.749 E(ELEC)=-31085.145 |
| E(HARM)=0.000 E(CDIH)=22.829 E(NCS )=0.000 E(NOE )=67.456 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=113.745 E(kin)=62.311 temperature=2.247 |
| Etotal =135.601 grad(E)=0.156 E(BOND)=58.027 E(ANGL)=40.529 |
| E(DIHE)=8.759 E(IMPR)=10.810 E(VDW )=78.480 E(ELEC)=180.332 |
| E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=4.228 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-5507.681 E(kin)=12549.207 temperature=452.497 |
| Etotal =-18056.888 grad(E)=33.138 E(BOND)=4037.942 E(ANGL)=3286.744 |
| E(DIHE)=3955.351 E(IMPR)=522.645 E(VDW )=927.688 E(ELEC)=-30879.241 |
| E(HARM)=0.000 E(CDIH)=22.372 E(NCS )=0.000 E(NOE )=69.611 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=289.271 E(kin)=88.524 temperature=3.192 |
| Etotal =250.343 grad(E)=0.234 E(BOND)=60.189 E(ANGL)=47.295 |
| E(DIHE)=10.788 E(IMPR)=29.547 E(VDW )=105.147 E(ELEC)=264.665 |
| E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=5.030 |
| 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 1083351 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083318 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083671 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083931 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6092.939 E(kin)=12578.673 temperature=453.559 |
| Etotal =-18671.612 grad(E)=32.480 E(BOND)=3903.778 E(ANGL)=3150.513 |
| E(DIHE)=3941.598 E(IMPR)=502.547 E(VDW )=1100.613 E(ELEC)=-31359.285 |
| E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=74.229 |
| 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)=-5971.266 E(kin)=12506.328 temperature=450.951 |
| Etotal =-18477.594 grad(E)=32.816 E(BOND)=3991.365 E(ANGL)=3217.265 |
| E(DIHE)=3934.145 E(IMPR)=482.755 E(VDW )=1026.588 E(ELEC)=-31215.500 |
| E(HARM)=0.000 E(CDIH)=19.655 E(NCS )=0.000 E(NOE )=66.133 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=62.306 E(kin)=48.841 temperature=1.761 |
| Etotal =84.904 grad(E)=0.169 E(BOND)=58.521 E(ANGL)=46.136 |
| E(DIHE)=9.998 E(IMPR)=12.399 E(VDW )=24.099 E(ELEC)=63.719 |
| E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=7.353 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-5662.209 E(kin)=12534.914 temperature=451.982 |
| Etotal =-18197.123 grad(E)=33.031 E(BOND)=4022.417 E(ANGL)=3263.584 |
| E(DIHE)=3948.282 E(IMPR)=509.348 E(VDW )=960.655 E(ELEC)=-30991.327 |
| E(HARM)=0.000 E(CDIH)=21.467 E(NCS )=0.000 E(NOE )=68.452 |
| 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 150 steps -----------------------
| E(kin)+E(total)=323.786 E(kin)=80.175 temperature=2.891 |
| Etotal =288.991 grad(E)=0.263 E(BOND)=63.552 E(ANGL)=57.214 |
| E(DIHE)=14.520 E(IMPR)=31.415 E(VDW )=98.680 E(ELEC)=270.515 |
| E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=6.130 |
| 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 1084327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084805 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085027 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085390 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085963 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-6052.958 E(kin)=12471.752 temperature=449.704 |
| Etotal =-18524.710 grad(E)=32.885 E(BOND)=3979.124 E(ANGL)=3268.037 |
| E(DIHE)=3919.150 E(IMPR)=452.484 E(VDW )=1051.549 E(ELEC)=-31285.142 |
| E(HARM)=0.000 E(CDIH)=21.275 E(NCS )=0.000 E(NOE )=68.813 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6030.920 E(kin)=12474.415 temperature=449.800 |
| Etotal =-18505.335 grad(E)=32.801 E(BOND)=3988.291 E(ANGL)=3184.579 |
| E(DIHE)=3932.729 E(IMPR)=468.644 E(VDW )=1068.512 E(ELEC)=-31246.151 |
| E(HARM)=0.000 E(CDIH)=22.743 E(NCS )=0.000 E(NOE )=75.319 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=38.942 E(kin)=50.701 temperature=1.828 |
| Etotal =54.732 grad(E)=0.117 E(BOND)=48.444 E(ANGL)=46.858 |
| E(DIHE)=15.165 E(IMPR)=15.102 E(VDW )=33.683 E(ELEC)=52.987 |
| E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=9.348 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-5754.387 E(kin)=12519.789 temperature=451.436 |
| Etotal =-18274.176 grad(E)=32.973 E(BOND)=4013.885 E(ANGL)=3243.833 |
| E(DIHE)=3944.394 E(IMPR)=499.172 E(VDW )=987.619 E(ELEC)=-31055.033 |
| E(HARM)=0.000 E(CDIH)=21.786 E(NCS )=0.000 E(NOE )=70.168 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=323.260 E(kin)=78.422 temperature=2.828 |
| Etotal =284.951 grad(E)=0.255 E(BOND)=61.921 E(ANGL)=64.609 |
| E(DIHE)=16.155 E(IMPR)=33.284 E(VDW )=98.834 E(ELEC)=260.310 |
| E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=7.673 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.00515 -0.00353 0.03149
ang. mom. [amu A/ps] : -81764.87639 229512.00956-166749.65334
kin. ener. [Kcal/mol] : 0.57302
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-6606.724 E(kin)=11718.118 temperature=422.530 |
| Etotal =-18324.841 grad(E)=32.598 E(BOND)=3916.436 E(ANGL)=3349.599 |
| E(DIHE)=3919.150 E(IMPR)=633.478 E(VDW )=1051.549 E(ELEC)=-31285.142 |
| E(HARM)=0.000 E(CDIH)=21.275 E(NCS )=0.000 E(NOE )=68.813 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1086077 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085715 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085575 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085796 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-7172.966 E(kin)=11889.412 temperature=428.706 |
| Etotal =-19062.378 grad(E)=32.005 E(BOND)=3737.914 E(ANGL)=3057.190 |
| E(DIHE)=3916.555 E(IMPR)=516.913 E(VDW )=920.619 E(ELEC)=-31287.363 |
| E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=62.319 |
| 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)=-6969.057 E(kin)=11858.476 temperature=427.591 |
| Etotal =-18827.533 grad(E)=32.564 E(BOND)=3867.297 E(ANGL)=3129.414 |
| E(DIHE)=3930.952 E(IMPR)=546.547 E(VDW )=978.446 E(ELEC)=-31365.687 |
| E(HARM)=0.000 E(CDIH)=17.968 E(NCS )=0.000 E(NOE )=67.529 |
| 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)=211.284 E(kin)=106.694 temperature=3.847 |
| Etotal =199.349 grad(E)=0.284 E(BOND)=69.226 E(ANGL)=78.324 |
| E(DIHE)=10.929 E(IMPR)=36.126 E(VDW )=39.419 E(ELEC)=64.229 |
| E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=4.688 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1085977 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1086025 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1086244 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1086545 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-7407.774 E(kin)=11836.477 temperature=426.798 |
| Etotal =-19244.251 grad(E)=32.229 E(BOND)=3858.945 E(ANGL)=3103.291 |
| E(DIHE)=3951.405 E(IMPR)=528.249 E(VDW )=1046.120 E(ELEC)=-31811.336 |
| E(HARM)=0.000 E(CDIH)=17.739 E(NCS )=0.000 E(NOE )=61.337 |
| 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)=-7284.816 E(kin)=11816.040 temperature=426.061 |
| Etotal =-19100.856 grad(E)=32.359 E(BOND)=3832.181 E(ANGL)=3117.446 |
| E(DIHE)=3941.095 E(IMPR)=518.282 E(VDW )=980.557 E(ELEC)=-31569.220 |
| E(HARM)=0.000 E(CDIH)=18.727 E(NCS )=0.000 E(NOE )=60.076 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=88.679 E(kin)=62.527 temperature=2.255 |
| Etotal =107.070 grad(E)=0.190 E(BOND)=46.118 E(ANGL)=34.497 |
| E(DIHE)=7.251 E(IMPR)=18.154 E(VDW )=82.690 E(ELEC)=178.514 |
| E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=6.264 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7126.936 E(kin)=11837.258 temperature=426.826 |
| Etotal =-18964.194 grad(E)=32.462 E(BOND)=3849.739 E(ANGL)=3123.430 |
| E(DIHE)=3936.023 E(IMPR)=532.415 E(VDW )=979.502 E(ELEC)=-31467.453 |
| E(HARM)=0.000 E(CDIH)=18.348 E(NCS )=0.000 E(NOE )=63.802 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=226.226 E(kin)=89.982 temperature=3.245 |
| Etotal =210.424 grad(E)=0.263 E(BOND)=61.383 E(ANGL)=60.812 |
| E(DIHE)=10.570 E(IMPR)=31.892 E(VDW )=64.783 E(ELEC)=168.383 |
| E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=6.671 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1087023 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1087029 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1088095 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1088867 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-7561.888 E(kin)=11864.031 temperature=427.791 |
| Etotal =-19425.919 grad(E)=32.038 E(BOND)=3820.424 E(ANGL)=3009.715 |
| E(DIHE)=3916.387 E(IMPR)=499.214 E(VDW )=1009.583 E(ELEC)=-31761.560 |
| E(HARM)=0.000 E(CDIH)=17.134 E(NCS )=0.000 E(NOE )=63.184 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7505.374 E(kin)=11806.288 temperature=425.709 |
| Etotal =-19311.662 grad(E)=32.234 E(BOND)=3817.153 E(ANGL)=3094.753 |
| E(DIHE)=3926.472 E(IMPR)=500.015 E(VDW )=1061.194 E(ELEC)=-31793.938 |
| E(HARM)=0.000 E(CDIH)=18.390 E(NCS )=0.000 E(NOE )=64.299 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.574 E(kin)=56.690 temperature=2.044 |
| Etotal =55.045 grad(E)=0.133 E(BOND)=44.920 E(ANGL)=51.945 |
| E(DIHE)=9.647 E(IMPR)=16.128 E(VDW )=55.468 E(ELEC)=70.578 |
| E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=5.943 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-7253.082 E(kin)=11826.935 temperature=426.453 |
| Etotal =-19080.017 grad(E)=32.386 E(BOND)=3838.877 E(ANGL)=3113.871 |
| E(DIHE)=3932.840 E(IMPR)=521.615 E(VDW )=1006.732 E(ELEC)=-31576.281 |
| E(HARM)=0.000 E(CDIH)=18.362 E(NCS )=0.000 E(NOE )=63.968 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=257.484 E(kin)=81.745 temperature=2.948 |
| Etotal =239.497 grad(E)=0.252 E(BOND)=58.485 E(ANGL)=59.562 |
| E(DIHE)=11.215 E(IMPR)=31.592 E(VDW )=72.846 E(ELEC)=210.355 |
| E(HARM)=0.000 E(CDIH)=4.077 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 |
-------------------------------------------------------------------------------
NBONDS: found 1089657 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1090602 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1091617 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1092352 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-7617.051 E(kin)=11740.280 temperature=423.329 |
| Etotal =-19357.331 grad(E)=32.254 E(BOND)=3846.261 E(ANGL)=3042.554 |
| E(DIHE)=3934.133 E(IMPR)=478.056 E(VDW )=1051.312 E(ELEC)=-31790.944 |
| E(HARM)=0.000 E(CDIH)=25.198 E(NCS )=0.000 E(NOE )=56.099 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7595.444 E(kin)=11790.267 temperature=425.131 |
| Etotal =-19385.711 grad(E)=32.211 E(BOND)=3813.439 E(ANGL)=3022.896 |
| E(DIHE)=3928.885 E(IMPR)=516.805 E(VDW )=1076.316 E(ELEC)=-31823.884 |
| E(HARM)=0.000 E(CDIH)=21.484 E(NCS )=0.000 E(NOE )=58.349 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.835 E(kin)=52.778 temperature=1.903 |
| Etotal =57.303 grad(E)=0.187 E(BOND)=50.616 E(ANGL)=38.909 |
| E(DIHE)=11.531 E(IMPR)=13.506 E(VDW )=24.926 E(ELEC)=54.732 |
| E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=3.515 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7338.672 E(kin)=11817.768 temperature=426.123 |
| Etotal =-19156.440 grad(E)=32.342 E(BOND)=3832.517 E(ANGL)=3091.127 |
| E(DIHE)=3931.851 E(IMPR)=520.412 E(VDW )=1024.128 E(ELEC)=-31638.182 |
| E(HARM)=0.000 E(CDIH)=19.142 E(NCS )=0.000 E(NOE )=62.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=268.158 E(kin)=77.202 temperature=2.784 |
| Etotal =247.713 grad(E)=0.249 E(BOND)=57.682 E(ANGL)=67.757 |
| E(DIHE)=11.424 E(IMPR)=28.257 E(VDW )=71.014 E(ELEC)=213.145 |
| E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=6.335 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.00217 0.01408 0.01482
ang. mom. [amu A/ps] : 8753.03502-155679.75945 478498.19857
kin. ener. [Kcal/mol] : 0.23505
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-8068.846 E(kin)=11083.734 temperature=399.655 |
| Etotal =-19152.580 grad(E)=32.028 E(BOND)=3783.399 E(ANGL)=3118.944 |
| E(DIHE)=3934.133 E(IMPR)=669.278 E(VDW )=1051.312 E(ELEC)=-31790.944 |
| E(HARM)=0.000 E(CDIH)=25.198 E(NCS )=0.000 E(NOE )=56.099 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1093295 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1093106 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1092840 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1093054 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-8780.832 E(kin)=11154.628 temperature=402.212 |
| Etotal =-19935.460 grad(E)=31.321 E(BOND)=3743.451 E(ANGL)=2812.418 |
| E(DIHE)=3937.683 E(IMPR)=525.155 E(VDW )=1178.618 E(ELEC)=-32202.623 |
| E(HARM)=0.000 E(CDIH)=14.109 E(NCS )=0.000 E(NOE )=55.729 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8535.674 E(kin)=11182.730 temperature=403.225 |
| Etotal =-19718.404 grad(E)=31.268 E(BOND)=3714.633 E(ANGL)=2891.186 |
| E(DIHE)=3934.627 E(IMPR)=573.208 E(VDW )=1112.231 E(ELEC)=-32021.350 |
| E(HARM)=0.000 E(CDIH)=18.530 E(NCS )=0.000 E(NOE )=58.531 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=232.527 E(kin)=76.979 temperature=2.776 |
| Etotal =200.611 grad(E)=0.310 E(BOND)=52.437 E(ANGL)=75.985 |
| E(DIHE)=10.017 E(IMPR)=44.331 E(VDW )=45.384 E(ELEC)=93.064 |
| E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=4.781 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1092730 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1092657 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1092992 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1093414 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-9151.711 E(kin)=11139.685 temperature=401.673 |
| Etotal =-20291.395 grad(E)=30.859 E(BOND)=3688.009 E(ANGL)=2831.671 |
| E(DIHE)=3946.392 E(IMPR)=508.338 E(VDW )=1088.660 E(ELEC)=-32431.720 |
| E(HARM)=0.000 E(CDIH)=21.139 E(NCS )=0.000 E(NOE )=56.115 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8973.777 E(kin)=11137.108 temperature=401.580 |
| Etotal =-20110.885 grad(E)=30.975 E(BOND)=3667.022 E(ANGL)=2857.164 |
| E(DIHE)=3940.676 E(IMPR)=514.991 E(VDW )=1109.676 E(ELEC)=-32276.740 |
| E(HARM)=0.000 E(CDIH)=18.619 E(NCS )=0.000 E(NOE )=57.707 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=95.190 E(kin)=45.233 temperature=1.631 |
| Etotal =107.375 grad(E)=0.229 E(BOND)=39.990 E(ANGL)=47.359 |
| E(DIHE)=11.873 E(IMPR)=8.176 E(VDW )=23.657 E(ELEC)=94.707 |
| E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=6.122 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-8754.725 E(kin)=11159.919 temperature=402.402 |
| Etotal =-19914.644 grad(E)=31.121 E(BOND)=3690.828 E(ANGL)=2874.175 |
| E(DIHE)=3937.652 E(IMPR)=544.099 E(VDW )=1110.953 E(ELEC)=-32149.045 |
| E(HARM)=0.000 E(CDIH)=18.575 E(NCS )=0.000 E(NOE )=58.119 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=282.044 E(kin)=67.129 temperature=2.421 |
| Etotal =253.767 grad(E)=0.309 E(BOND)=52.356 E(ANGL)=65.556 |
| E(DIHE)=11.393 E(IMPR)=43.167 E(VDW )=36.212 E(ELEC)=158.497 |
| E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=5.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1093809 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1094465 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1094997 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1095366 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-9267.157 E(kin)=11157.712 temperature=402.323 |
| Etotal =-20424.869 grad(E)=30.541 E(BOND)=3604.939 E(ANGL)=2799.604 |
| E(DIHE)=3920.156 E(IMPR)=530.819 E(VDW )=1124.691 E(ELEC)=-32497.290 |
| E(HARM)=0.000 E(CDIH)=26.097 E(NCS )=0.000 E(NOE )=66.114 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9227.085 E(kin)=11107.668 temperature=400.518 |
| Etotal =-20334.753 grad(E)=30.793 E(BOND)=3640.949 E(ANGL)=2826.230 |
| E(DIHE)=3939.990 E(IMPR)=520.383 E(VDW )=1155.301 E(ELEC)=-32493.727 |
| E(HARM)=0.000 E(CDIH)=19.191 E(NCS )=0.000 E(NOE )=56.930 |
| 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)=31.381 E(kin)=51.927 temperature=1.872 |
| Etotal =56.107 grad(E)=0.176 E(BOND)=48.972 E(ANGL)=33.648 |
| E(DIHE)=10.045 E(IMPR)=9.872 E(VDW )=37.862 E(ELEC)=59.677 |
| E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=5.896 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-8912.178 E(kin)=11142.502 temperature=401.774 |
| Etotal =-20054.681 grad(E)=31.012 E(BOND)=3674.202 E(ANGL)=2858.193 |
| E(DIHE)=3938.431 E(IMPR)=536.194 E(VDW )=1125.736 E(ELEC)=-32263.939 |
| E(HARM)=0.000 E(CDIH)=18.780 E(NCS )=0.000 E(NOE )=57.723 |
| 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 150 steps -----------------------
| E(kin)+E(total)=320.848 E(kin)=67.154 temperature=2.421 |
| Etotal =288.446 grad(E)=0.313 E(BOND)=56.389 E(ANGL)=61.264 |
| E(DIHE)=11.018 E(IMPR)=37.413 E(VDW )=42.298 E(ELEC)=210.561 |
| E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=5.668 |
| 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 1096296 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097302 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097922 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1098487 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-9284.365 E(kin)=11056.069 temperature=398.658 |
| Etotal =-20340.434 grad(E)=30.893 E(BOND)=3648.601 E(ANGL)=2846.006 |
| E(DIHE)=3924.964 E(IMPR)=563.259 E(VDW )=1271.277 E(ELEC)=-32679.140 |
| E(HARM)=0.000 E(CDIH)=26.401 E(NCS )=0.000 E(NOE )=58.196 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9255.023 E(kin)=11093.421 temperature=400.005 |
| Etotal =-20348.444 grad(E)=30.802 E(BOND)=3642.280 E(ANGL)=2824.175 |
| E(DIHE)=3929.113 E(IMPR)=540.938 E(VDW )=1233.151 E(ELEC)=-32599.084 |
| E(HARM)=0.000 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=63.546 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=17.181 E(kin)=41.312 temperature=1.490 |
| Etotal =43.069 grad(E)=0.148 E(BOND)=42.035 E(ANGL)=32.294 |
| E(DIHE)=10.549 E(IMPR)=19.025 E(VDW )=45.175 E(ELEC)=74.169 |
| E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=7.433 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-8997.890 E(kin)=11130.232 temperature=401.332 |
| Etotal =-20128.121 grad(E)=30.959 E(BOND)=3666.221 E(ANGL)=2849.689 |
| E(DIHE)=3936.102 E(IMPR)=537.380 E(VDW )=1152.590 E(ELEC)=-32347.725 |
| E(HARM)=0.000 E(CDIH)=18.444 E(NCS )=0.000 E(NOE )=59.178 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=315.152 E(kin)=65.273 temperature=2.354 |
| Etotal =281.150 grad(E)=0.295 E(BOND)=54.932 E(ANGL)=57.382 |
| E(DIHE)=11.625 E(IMPR)=33.830 E(VDW )=63.367 E(ELEC)=235.982 |
| E(HARM)=0.000 E(CDIH)=4.168 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.01117 -0.01010 -0.01805
ang. mom. [amu A/ps] : -83439.92182-306109.64677 199352.95832
kin. ener. [Kcal/mol] : 0.30709
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-9766.608 E(kin)=10331.952 temperature=372.548 |
| Etotal =-20098.560 grad(E)=30.741 E(BOND)=3592.592 E(ANGL)=2918.586 |
| E(DIHE)=3924.964 E(IMPR)=788.564 E(VDW )=1271.277 E(ELEC)=-32679.140 |
| E(HARM)=0.000 E(CDIH)=26.401 E(NCS )=0.000 E(NOE )=58.196 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1098258 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1098027 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097515 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097341 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10491.633 E(kin)=10462.101 temperature=377.241 |
| Etotal =-20953.734 grad(E)=29.846 E(BOND)=3551.031 E(ANGL)=2688.194 |
| E(DIHE)=3904.685 E(IMPR)=515.985 E(VDW )=1270.068 E(ELEC)=-32977.812 |
| E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=74.822 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10166.208 E(kin)=10490.847 temperature=378.277 |
| Etotal =-20657.055 grad(E)=30.378 E(BOND)=3557.972 E(ANGL)=2758.996 |
| E(DIHE)=3920.034 E(IMPR)=611.044 E(VDW )=1236.020 E(ELEC)=-32817.073 |
| E(HARM)=0.000 E(CDIH)=17.496 E(NCS )=0.000 E(NOE )=58.456 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=233.866 E(kin)=69.022 temperature=2.489 |
| Etotal =220.679 grad(E)=0.269 E(BOND)=68.907 E(ANGL)=61.971 |
| E(DIHE)=7.091 E(IMPR)=62.139 E(VDW )=16.514 E(ELEC)=93.837 |
| E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=5.749 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1097368 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097570 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097852 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1098144 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10604.899 E(kin)=10392.029 temperature=374.714 |
| Etotal =-20996.928 grad(E)=29.964 E(BOND)=3555.407 E(ANGL)=2715.130 |
| E(DIHE)=3944.474 E(IMPR)=558.822 E(VDW )=1169.817 E(ELEC)=-33015.853 |
| E(HARM)=0.000 E(CDIH)=19.198 E(NCS )=0.000 E(NOE )=56.076 |
| 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)=-10530.972 E(kin)=10412.695 temperature=375.459 |
| Etotal =-20943.666 grad(E)=30.099 E(BOND)=3505.807 E(ANGL)=2715.272 |
| E(DIHE)=3909.579 E(IMPR)=532.445 E(VDW )=1210.924 E(ELEC)=-32904.086 |
| E(HARM)=0.000 E(CDIH)=20.279 E(NCS )=0.000 E(NOE )=66.113 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.221 E(kin)=53.901 temperature=1.944 |
| Etotal =61.934 grad(E)=0.191 E(BOND)=55.562 E(ANGL)=40.894 |
| E(DIHE)=14.665 E(IMPR)=10.456 E(VDW )=28.702 E(ELEC)=50.493 |
| E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=5.944 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10348.590 E(kin)=10451.771 temperature=376.868 |
| Etotal =-20800.361 grad(E)=30.239 E(BOND)=3531.889 E(ANGL)=2737.134 |
| E(DIHE)=3914.807 E(IMPR)=571.745 E(VDW )=1223.472 E(ELEC)=-32860.580 |
| E(HARM)=0.000 E(CDIH)=18.887 E(NCS )=0.000 E(NOE )=62.285 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=247.116 E(kin)=73.223 temperature=2.640 |
| Etotal =216.342 grad(E)=0.272 E(BOND)=67.808 E(ANGL)=56.871 |
| E(DIHE)=12.649 E(IMPR)=59.412 E(VDW )=26.565 E(ELEC)=87.007 |
| E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=6.989 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1098609 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1099463 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1099821 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1101047 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10640.007 E(kin)=10414.339 temperature=375.518 |
| Etotal =-21054.345 grad(E)=30.031 E(BOND)=3563.712 E(ANGL)=2660.604 |
| E(DIHE)=3903.111 E(IMPR)=504.044 E(VDW )=1353.930 E(ELEC)=-33112.191 |
| E(HARM)=0.000 E(CDIH)=18.174 E(NCS )=0.000 E(NOE )=54.270 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10618.584 E(kin)=10405.314 temperature=375.193 |
| Etotal =-21023.898 grad(E)=30.029 E(BOND)=3510.901 E(ANGL)=2708.073 |
| E(DIHE)=3922.944 E(IMPR)=545.805 E(VDW )=1237.062 E(ELEC)=-33020.480 |
| E(HARM)=0.000 E(CDIH)=17.384 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=36.633 E(kin)=62.060 temperature=2.238 |
| Etotal =70.269 grad(E)=0.254 E(BOND)=60.415 E(ANGL)=40.196 |
| E(DIHE)=17.730 E(IMPR)=21.487 E(VDW )=66.357 E(ELEC)=51.917 |
| E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=7.147 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10438.588 E(kin)=10436.285 temperature=376.310 |
| Etotal =-20874.873 grad(E)=30.169 E(BOND)=3524.893 E(ANGL)=2727.447 |
| E(DIHE)=3917.519 E(IMPR)=563.098 E(VDW )=1228.002 E(ELEC)=-32913.880 |
| E(HARM)=0.000 E(CDIH)=18.386 E(NCS )=0.000 E(NOE )=59.661 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=239.495 E(kin)=73.060 temperature=2.634 |
| Etotal =209.649 grad(E)=0.284 E(BOND)=66.180 E(ANGL)=53.689 |
| E(DIHE)=15.039 E(IMPR)=51.542 E(VDW )=44.489 E(ELEC)=107.829 |
| E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=7.960 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1102054 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1102845 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1103867 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1105530 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-10749.240 E(kin)=10402.106 temperature=375.077 |
| Etotal =-21151.346 grad(E)=30.145 E(BOND)=3613.662 E(ANGL)=2647.395 |
| E(DIHE)=3905.707 E(IMPR)=538.770 E(VDW )=1354.507 E(ELEC)=-33282.933 |
| E(HARM)=0.000 E(CDIH)=12.004 E(NCS )=0.000 E(NOE )=59.542 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10724.549 E(kin)=10414.223 temperature=375.514 |
| Etotal =-21138.773 grad(E)=29.959 E(BOND)=3498.292 E(ANGL)=2682.559 |
| E(DIHE)=3909.886 E(IMPR)=520.418 E(VDW )=1299.397 E(ELEC)=-33128.325 |
| E(HARM)=0.000 E(CDIH)=17.769 E(NCS )=0.000 E(NOE )=61.232 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=40.954 E(kin)=49.578 temperature=1.788 |
| Etotal =54.588 grad(E)=0.130 E(BOND)=61.044 E(ANGL)=37.077 |
| E(DIHE)=7.691 E(IMPR)=19.496 E(VDW )=51.359 E(ELEC)=80.835 |
| E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=10.231 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10510.078 E(kin)=10430.770 temperature=376.111 |
| Etotal =-20940.848 grad(E)=30.116 E(BOND)=3518.243 E(ANGL)=2716.225 |
| E(DIHE)=3915.611 E(IMPR)=552.428 E(VDW )=1245.851 E(ELEC)=-32967.491 |
| E(HARM)=0.000 E(CDIH)=18.232 E(NCS )=0.000 E(NOE )=60.053 |
| 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 200 steps -----------------------
| E(kin)+E(total)=242.426 E(kin)=68.623 temperature=2.474 |
| Etotal =216.258 grad(E)=0.270 E(BOND)=65.948 E(ANGL)=53.697 |
| E(DIHE)=13.976 E(IMPR)=49.285 E(VDW )=55.674 E(ELEC)=137.755 |
| E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=8.611 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.01802 0.00880 0.00671
ang. mom. [amu A/ps] :-159586.76960-258633.12174-159205.21843
kin. ener. [Kcal/mol] : 0.24855
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-11257.100 E(kin)=9662.740 temperature=348.417 |
| Etotal =-20919.841 grad(E)=30.069 E(BOND)=3558.688 E(ANGL)=2718.364 |
| E(DIHE)=3905.707 E(IMPR)=754.278 E(VDW )=1354.507 E(ELEC)=-33282.933 |
| E(HARM)=0.000 E(CDIH)=12.004 E(NCS )=0.000 E(NOE )=59.542 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1105123 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1104907 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1105167 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-12050.119 E(kin)=9779.394 temperature=352.624 |
| Etotal =-21829.513 grad(E)=28.836 E(BOND)=3337.077 E(ANGL)=2583.549 |
| E(DIHE)=3927.688 E(IMPR)=502.808 E(VDW )=1307.432 E(ELEC)=-33563.842 |
| E(HARM)=0.000 E(CDIH)=14.564 E(NCS )=0.000 E(NOE )=61.212 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11756.986 E(kin)=9804.967 temperature=353.546 |
| Etotal =-21561.952 grad(E)=29.142 E(BOND)=3377.625 E(ANGL)=2579.443 |
| E(DIHE)=3924.055 E(IMPR)=561.511 E(VDW )=1307.532 E(ELEC)=-33396.074 |
| E(HARM)=0.000 E(CDIH)=17.501 E(NCS )=0.000 E(NOE )=66.454 |
| 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)=242.370 E(kin)=82.218 temperature=2.965 |
| Etotal =208.609 grad(E)=0.336 E(BOND)=62.322 E(ANGL)=46.365 |
| E(DIHE)=9.488 E(IMPR)=55.391 E(VDW )=34.958 E(ELEC)=114.799 |
| E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=9.167 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1105487 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1105853 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1106450 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1107284 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-12286.787 E(kin)=9629.440 temperature=347.217 |
| Etotal =-21916.227 grad(E)=28.835 E(BOND)=3440.223 E(ANGL)=2520.609 |
| E(DIHE)=3920.998 E(IMPR)=520.058 E(VDW )=1386.500 E(ELEC)=-33776.147 |
| E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=54.983 |
| 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)=-12247.046 E(kin)=9731.897 temperature=350.911 |
| Etotal =-21978.943 grad(E)=28.815 E(BOND)=3321.483 E(ANGL)=2528.070 |
| E(DIHE)=3917.796 E(IMPR)=526.157 E(VDW )=1291.027 E(ELEC)=-33640.366 |
| E(HARM)=0.000 E(CDIH)=18.452 E(NCS )=0.000 E(NOE )=58.437 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=83.691 E(kin)=61.156 temperature=2.205 |
| Etotal =77.657 grad(E)=0.229 E(BOND)=59.028 E(ANGL)=37.837 |
| E(DIHE)=5.767 E(IMPR)=16.778 E(VDW )=39.544 E(ELEC)=66.817 |
| E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=4.870 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-12002.016 E(kin)=9768.432 temperature=352.228 |
| Etotal =-21770.448 grad(E)=28.979 E(BOND)=3349.554 E(ANGL)=2553.757 |
| E(DIHE)=3920.925 E(IMPR)=543.834 E(VDW )=1299.279 E(ELEC)=-33518.220 |
| E(HARM)=0.000 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=62.446 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=304.817 E(kin)=81.146 temperature=2.926 |
| Etotal =261.237 grad(E)=0.331 E(BOND)=66.874 E(ANGL)=49.503 |
| E(DIHE)=8.452 E(IMPR)=44.579 E(VDW )=38.223 E(ELEC)=154.082 |
| E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=8.363 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1108373 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1109267 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1109774 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1110655 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12348.852 E(kin)=9718.501 temperature=350.428 |
| Etotal =-22067.354 grad(E)=29.021 E(BOND)=3394.859 E(ANGL)=2484.294 |
| E(DIHE)=3918.281 E(IMPR)=521.502 E(VDW )=1481.049 E(ELEC)=-33952.926 |
| E(HARM)=0.000 E(CDIH)=24.427 E(NCS )=0.000 E(NOE )=61.159 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12321.262 E(kin)=9717.819 temperature=350.403 |
| Etotal =-22039.081 grad(E)=28.762 E(BOND)=3322.613 E(ANGL)=2517.885 |
| E(DIHE)=3926.533 E(IMPR)=508.598 E(VDW )=1464.225 E(ELEC)=-33861.196 |
| E(HARM)=0.000 E(CDIH)=18.774 E(NCS )=0.000 E(NOE )=63.488 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.565 E(kin)=45.813 temperature=1.652 |
| Etotal =50.620 grad(E)=0.172 E(BOND)=55.997 E(ANGL)=29.268 |
| E(DIHE)=13.436 E(IMPR)=8.609 E(VDW )=41.921 E(ELEC)=74.026 |
| E(HARM)=0.000 E(CDIH)=3.886 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12108.431 E(kin)=9751.561 temperature=351.620 |
| Etotal =-21859.992 grad(E)=28.906 E(BOND)=3340.573 E(ANGL)=2541.799 |
| E(DIHE)=3922.795 E(IMPR)=532.089 E(VDW )=1354.261 E(ELEC)=-33632.545 |
| E(HARM)=0.000 E(CDIH)=18.242 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=291.346 E(kin)=75.224 temperature=2.712 |
| Etotal =249.774 grad(E)=0.306 E(BOND)=64.714 E(ANGL)=46.959 |
| E(DIHE)=10.714 E(IMPR)=40.317 E(VDW )=87.211 E(ELEC)=209.272 |
| E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=7.905 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1111530 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1113262 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1115030 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1116395 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-12525.224 E(kin)=9720.341 temperature=350.494 |
| Etotal =-22245.565 grad(E)=28.635 E(BOND)=3268.554 E(ANGL)=2522.797 |
| E(DIHE)=3942.867 E(IMPR)=509.020 E(VDW )=1471.136 E(ELEC)=-34039.856 |
| E(HARM)=0.000 E(CDIH)=24.353 E(NCS )=0.000 E(NOE )=55.564 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12512.993 E(kin)=9727.640 temperature=350.757 |
| Etotal =-22240.633 grad(E)=28.593 E(BOND)=3299.383 E(ANGL)=2484.678 |
| E(DIHE)=3933.175 E(IMPR)=521.421 E(VDW )=1469.918 E(ELEC)=-34029.038 |
| E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=64.573 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=69.457 E(kin)=51.307 temperature=1.850 |
| Etotal =64.998 grad(E)=0.206 E(BOND)=57.035 E(ANGL)=21.864 |
| E(DIHE)=16.098 E(IMPR)=11.702 E(VDW )=39.093 E(ELEC)=82.968 |
| E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=5.305 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-12209.572 E(kin)=9745.581 temperature=351.404 |
| Etotal =-21955.152 grad(E)=28.828 E(BOND)=3330.276 E(ANGL)=2527.519 |
| E(DIHE)=3925.390 E(IMPR)=529.422 E(VDW )=1383.175 E(ELEC)=-33731.668 |
| E(HARM)=0.000 E(CDIH)=17.496 E(NCS )=0.000 E(NOE )=63.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=309.121 E(kin)=70.777 temperature=2.552 |
| Etotal =273.885 grad(E)=0.315 E(BOND)=65.363 E(ANGL)=48.838 |
| E(DIHE)=13.080 E(IMPR)=35.703 E(VDW )=92.706 E(ELEC)=253.067 |
| E(HARM)=0.000 E(CDIH)=4.054 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] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.04322 0.00016 -0.00623
ang. mom. [amu A/ps] : 193401.50609 140367.90377 46059.50700
kin. ener. [Kcal/mol] : 1.06020
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-13067.548 E(kin)=8954.495 temperature=322.880 |
| Etotal =-22022.043 grad(E)=28.672 E(BOND)=3218.242 E(ANGL)=2593.022 |
| E(DIHE)=3942.867 E(IMPR)=712.628 E(VDW )=1471.136 E(ELEC)=-34039.856 |
| E(HARM)=0.000 E(CDIH)=24.353 E(NCS )=0.000 E(NOE )=55.564 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1116291 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1116157 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1116356 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13822.698 E(kin)=9085.876 temperature=327.617 |
| Etotal =-22908.573 grad(E)=27.940 E(BOND)=3161.945 E(ANGL)=2380.297 |
| E(DIHE)=3925.756 E(IMPR)=472.714 E(VDW )=1505.538 E(ELEC)=-34443.086 |
| E(HARM)=0.000 E(CDIH)=14.131 E(NCS )=0.000 E(NOE )=74.132 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13522.353 E(kin)=9109.486 temperature=328.468 |
| Etotal =-22631.839 grad(E)=28.100 E(BOND)=3185.186 E(ANGL)=2418.736 |
| E(DIHE)=3938.314 E(IMPR)=522.501 E(VDW )=1476.011 E(ELEC)=-34247.833 |
| E(HARM)=0.000 E(CDIH)=16.627 E(NCS )=0.000 E(NOE )=58.619 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=255.840 E(kin)=64.859 temperature=2.339 |
| Etotal =229.792 grad(E)=0.271 E(BOND)=53.281 E(ANGL)=44.604 |
| E(DIHE)=14.602 E(IMPR)=53.030 E(VDW )=20.006 E(ELEC)=127.139 |
| E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=7.395 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1116575 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1117164 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1117744 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1118596 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13960.979 E(kin)=9041.557 temperature=326.019 |
| Etotal =-23002.537 grad(E)=27.947 E(BOND)=3200.100 E(ANGL)=2392.382 |
| E(DIHE)=3932.315 E(IMPR)=496.837 E(VDW )=1501.112 E(ELEC)=-34605.215 |
| E(HARM)=0.000 E(CDIH)=17.477 E(NCS )=0.000 E(NOE )=62.454 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13930.549 E(kin)=9028.403 temperature=325.544 |
| Etotal =-22958.951 grad(E)=27.835 E(BOND)=3154.958 E(ANGL)=2381.135 |
| E(DIHE)=3932.502 E(IMPR)=493.786 E(VDW )=1502.438 E(ELEC)=-34507.584 |
| E(HARM)=0.000 E(CDIH)=17.807 E(NCS )=0.000 E(NOE )=66.007 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.085 E(kin)=47.161 temperature=1.701 |
| Etotal =45.771 grad(E)=0.118 E(BOND)=41.158 E(ANGL)=26.958 |
| E(DIHE)=8.733 E(IMPR)=14.614 E(VDW )=11.591 E(ELEC)=34.378 |
| E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=9.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13726.451 E(kin)=9068.944 temperature=327.006 |
| Etotal =-22795.395 grad(E)=27.967 E(BOND)=3170.072 E(ANGL)=2399.935 |
| E(DIHE)=3935.408 E(IMPR)=508.144 E(VDW )=1489.224 E(ELEC)=-34377.709 |
| E(HARM)=0.000 E(CDIH)=17.217 E(NCS )=0.000 E(NOE )=62.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=273.734 E(kin)=69.707 temperature=2.513 |
| Etotal =232.810 grad(E)=0.248 E(BOND)=49.948 E(ANGL)=41.371 |
| E(DIHE)=12.377 E(IMPR)=41.461 E(VDW )=21.021 E(ELEC)=159.815 |
| E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=9.146 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1119495 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1120555 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1121855 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-14082.713 E(kin)=9015.073 temperature=325.064 |
| Etotal =-23097.786 grad(E)=27.749 E(BOND)=3142.438 E(ANGL)=2346.244 |
| E(DIHE)=3933.845 E(IMPR)=482.560 E(VDW )=1655.786 E(ELEC)=-34743.629 |
| E(HARM)=0.000 E(CDIH)=18.565 E(NCS )=0.000 E(NOE )=66.405 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14099.491 E(kin)=9027.862 temperature=325.525 |
| Etotal =-23127.353 grad(E)=27.725 E(BOND)=3137.507 E(ANGL)=2334.163 |
| E(DIHE)=3937.908 E(IMPR)=486.089 E(VDW )=1606.612 E(ELEC)=-34712.004 |
| E(HARM)=0.000 E(CDIH)=18.365 E(NCS )=0.000 E(NOE )=64.008 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=60.594 E(kin)=59.396 temperature=2.142 |
| Etotal =66.401 grad(E)=0.178 E(BOND)=37.822 E(ANGL)=42.681 |
| E(DIHE)=9.113 E(IMPR)=13.671 E(VDW )=72.250 E(ELEC)=77.561 |
| E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=5.924 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-13850.797 E(kin)=9055.250 temperature=326.513 |
| Etotal =-22906.048 grad(E)=27.887 E(BOND)=3159.217 E(ANGL)=2378.011 |
| E(DIHE)=3936.241 E(IMPR)=500.792 E(VDW )=1528.354 E(ELEC)=-34489.141 |
| E(HARM)=0.000 E(CDIH)=17.600 E(NCS )=0.000 E(NOE )=62.878 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=286.534 E(kin)=69.213 temperature=2.496 |
| Etotal =249.181 grad(E)=0.254 E(BOND)=48.741 E(ANGL)=52.054 |
| E(DIHE)=11.454 E(IMPR)=36.282 E(VDW )=71.392 E(ELEC)=209.443 |
| E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=8.253 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1123228 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1124818 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1126521 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1128103 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-14209.910 E(kin)=9073.255 temperature=327.162 |
| Etotal =-23283.165 grad(E)=27.682 E(BOND)=3172.709 E(ANGL)=2278.442 |
| E(DIHE)=3930.330 E(IMPR)=475.748 E(VDW )=1678.483 E(ELEC)=-34908.116 |
| E(HARM)=0.000 E(CDIH)=21.289 E(NCS )=0.000 E(NOE )=67.948 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14158.264 E(kin)=9030.682 temperature=325.627 |
| Etotal =-23188.946 grad(E)=27.690 E(BOND)=3150.253 E(ANGL)=2316.705 |
| E(DIHE)=3928.863 E(IMPR)=494.544 E(VDW )=1655.391 E(ELEC)=-34816.481 |
| E(HARM)=0.000 E(CDIH)=18.460 E(NCS )=0.000 E(NOE )=63.319 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.405 E(kin)=42.451 temperature=1.531 |
| Etotal =56.815 grad(E)=0.099 E(BOND)=39.058 E(ANGL)=28.858 |
| E(DIHE)=9.936 E(IMPR)=9.519 E(VDW )=12.360 E(ELEC)=43.102 |
| E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=4.932 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-13927.664 E(kin)=9049.108 temperature=326.291 |
| Etotal =-22976.772 grad(E)=27.838 E(BOND)=3156.976 E(ANGL)=2362.685 |
| E(DIHE)=3934.397 E(IMPR)=499.230 E(VDW )=1560.113 E(ELEC)=-34570.976 |
| E(HARM)=0.000 E(CDIH)=17.815 E(NCS )=0.000 E(NOE )=62.988 |
| 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 200 steps -----------------------
| E(kin)+E(total)=282.479 E(kin)=64.471 temperature=2.325 |
| Etotal =249.763 grad(E)=0.241 E(BOND)=46.672 E(ANGL)=54.269 |
| E(DIHE)=11.545 E(IMPR)=31.895 E(VDW )=82.987 E(ELEC)=231.204 |
| E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=7.563 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.01270 -0.00493 -0.01593
ang. mom. [amu A/ps] :-174444.04895 561284.60338 173421.53786
kin. ener. [Kcal/mol] : 0.24416
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-14663.285 E(kin)=8414.766 temperature=303.418 |
| Etotal =-23078.051 grad(E)=27.809 E(BOND)=3127.267 E(ANGL)=2342.377 |
| E(DIHE)=3930.330 E(IMPR)=662.369 E(VDW )=1678.483 E(ELEC)=-34908.116 |
| E(HARM)=0.000 E(CDIH)=21.289 E(NCS )=0.000 E(NOE )=67.948 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1128756 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1129315 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1129714 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-15523.836 E(kin)=8359.670 temperature=301.431 |
| Etotal =-23883.506 grad(E)=26.974 E(BOND)=3050.754 E(ANGL)=2165.955 |
| E(DIHE)=3936.707 E(IMPR)=442.976 E(VDW )=1584.929 E(ELEC)=-35142.196 |
| E(HARM)=0.000 E(CDIH)=20.658 E(NCS )=0.000 E(NOE )=56.710 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15177.222 E(kin)=8424.578 temperature=303.772 |
| Etotal =-23601.801 grad(E)=27.141 E(BOND)=3052.432 E(ANGL)=2213.109 |
| E(DIHE)=3933.791 E(IMPR)=494.607 E(VDW )=1578.469 E(ELEC)=-34954.155 |
| E(HARM)=0.000 E(CDIH)=18.112 E(NCS )=0.000 E(NOE )=61.833 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=236.700 E(kin)=50.377 temperature=1.816 |
| Etotal =201.363 grad(E)=0.217 E(BOND)=41.955 E(ANGL)=44.263 |
| E(DIHE)=6.038 E(IMPR)=44.385 E(VDW )=55.345 E(ELEC)=62.035 |
| E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=6.995 |
| 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 1130310 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1130597 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1131155 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1132209 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-15707.310 E(kin)=8338.833 temperature=300.680 |
| Etotal =-24046.143 grad(E)=26.802 E(BOND)=3012.686 E(ANGL)=2158.694 |
| E(DIHE)=3966.679 E(IMPR)=450.202 E(VDW )=1691.700 E(ELEC)=-35390.009 |
| E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=50.533 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-15657.766 E(kin)=8341.506 temperature=300.776 |
| Etotal =-23999.272 grad(E)=26.767 E(BOND)=2993.217 E(ANGL)=2150.038 |
| E(DIHE)=3957.750 E(IMPR)=456.436 E(VDW )=1675.279 E(ELEC)=-35312.374 |
| E(HARM)=0.000 E(CDIH)=18.263 E(NCS )=0.000 E(NOE )=62.118 |
| 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)=53.479 E(kin)=35.722 temperature=1.288 |
| Etotal =49.412 grad(E)=0.153 E(BOND)=23.940 E(ANGL)=33.412 |
| E(DIHE)=8.646 E(IMPR)=11.444 E(VDW )=31.901 E(ELEC)=75.365 |
| E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=4.236 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-15417.494 E(kin)=8383.042 temperature=302.274 |
| Etotal =-23800.536 grad(E)=26.954 E(BOND)=3022.824 E(ANGL)=2181.574 |
| E(DIHE)=3945.771 E(IMPR)=475.522 E(VDW )=1626.874 E(ELEC)=-35133.264 |
| E(HARM)=0.000 E(CDIH)=18.188 E(NCS )=0.000 E(NOE )=61.976 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=295.253 E(kin)=60.268 temperature=2.173 |
| Etotal =246.962 grad(E)=0.265 E(BOND)=45.202 E(ANGL)=50.322 |
| E(DIHE)=14.111 E(IMPR)=37.613 E(VDW )=66.207 E(ELEC)=191.949 |
| E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=5.784 |
| 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 1133113 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1134347 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1135423 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-15890.391 E(kin)=8291.068 temperature=298.958 |
| Etotal =-24181.459 grad(E)=26.896 E(BOND)=2999.091 E(ANGL)=2132.287 |
| E(DIHE)=3935.506 E(IMPR)=453.155 E(VDW )=1744.708 E(ELEC)=-35530.811 |
| E(HARM)=0.000 E(CDIH)=14.671 E(NCS )=0.000 E(NOE )=69.934 |
| 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)=-15775.239 E(kin)=8342.429 temperature=300.810 |
| Etotal =-24117.668 grad(E)=26.665 E(BOND)=2985.811 E(ANGL)=2163.495 |
| E(DIHE)=3945.521 E(IMPR)=442.865 E(VDW )=1749.058 E(ELEC)=-35477.581 |
| E(HARM)=0.000 E(CDIH)=14.789 E(NCS )=0.000 E(NOE )=58.374 |
| 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)=68.211 E(kin)=51.666 temperature=1.863 |
| Etotal =88.790 grad(E)=0.171 E(BOND)=40.909 E(ANGL)=29.566 |
| E(DIHE)=9.762 E(IMPR)=14.577 E(VDW )=20.839 E(ELEC)=67.990 |
| E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=8.921 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-15536.743 E(kin)=8369.504 temperature=301.786 |
| Etotal =-23906.247 grad(E)=26.858 E(BOND)=3010.486 E(ANGL)=2175.548 |
| E(DIHE)=3945.687 E(IMPR)=464.636 E(VDW )=1667.602 E(ELEC)=-35248.036 |
| E(HARM)=0.000 E(CDIH)=17.055 E(NCS )=0.000 E(NOE )=60.775 |
| 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 150 steps -----------------------
| E(kin)+E(total)=296.829 E(kin)=60.645 temperature=2.187 |
| Etotal =256.198 grad(E)=0.274 E(BOND)=47.164 E(ANGL)=45.301 |
| E(DIHE)=12.827 E(IMPR)=35.369 E(VDW )=79.903 E(ELEC)=229.018 |
| E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=7.191 |
| 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 1136835 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1138407 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1140033 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-15969.248 E(kin)=8390.234 temperature=302.534 |
| Etotal =-24359.482 grad(E)=26.526 E(BOND)=2982.915 E(ANGL)=2158.034 |
| E(DIHE)=3942.214 E(IMPR)=472.147 E(VDW )=1840.238 E(ELEC)=-35816.230 |
| E(HARM)=0.000 E(CDIH)=18.035 E(NCS )=0.000 E(NOE )=43.165 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15906.852 E(kin)=8331.585 temperature=300.419 |
| Etotal =-24238.438 grad(E)=26.547 E(BOND)=2966.143 E(ANGL)=2142.665 |
| E(DIHE)=3947.147 E(IMPR)=467.367 E(VDW )=1793.783 E(ELEC)=-35627.708 |
| E(HARM)=0.000 E(CDIH)=17.798 E(NCS )=0.000 E(NOE )=54.368 |
| 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)=19.728 E(kin)=37.455 temperature=1.351 |
| Etotal =49.160 grad(E)=0.160 E(BOND)=40.476 E(ANGL)=28.653 |
| E(DIHE)=11.183 E(IMPR)=10.348 E(VDW )=75.975 E(ELEC)=124.069 |
| E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=8.688 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-15629.270 E(kin)=8360.025 temperature=301.444 |
| Etotal =-23989.295 grad(E)=26.780 E(BOND)=2999.401 E(ANGL)=2167.327 |
| E(DIHE)=3946.052 E(IMPR)=465.319 E(VDW )=1699.147 E(ELEC)=-35342.954 |
| E(HARM)=0.000 E(CDIH)=17.241 E(NCS )=0.000 E(NOE )=59.173 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=303.087 E(kin)=58.126 temperature=2.096 |
| Etotal =265.562 grad(E)=0.284 E(BOND)=49.463 E(ANGL)=44.127 |
| E(DIHE)=12.452 E(IMPR)=31.087 E(VDW )=96.004 E(ELEC)=264.978 |
| E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=8.084 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.02122 -0.01787 -0.01214
ang. mom. [amu A/ps] :-301032.41767-718625.66330 108172.26199
kin. ener. [Kcal/mol] : 0.50987
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-16535.290 E(kin)=7651.726 temperature=275.905 |
| Etotal =-24187.017 grad(E)=26.771 E(BOND)=2942.427 E(ANGL)=2219.068 |
| E(DIHE)=3942.214 E(IMPR)=624.067 E(VDW )=1840.238 E(ELEC)=-35816.230 |
| E(HARM)=0.000 E(CDIH)=18.035 E(NCS )=0.000 E(NOE )=43.165 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1141262 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1141991 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1142576 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1143397 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-17359.057 E(kin)=7693.788 temperature=277.421 |
| Etotal =-25052.845 grad(E)=25.832 E(BOND)=2870.606 E(ANGL)=1991.186 |
| E(DIHE)=3937.398 E(IMPR)=432.952 E(VDW )=1795.806 E(ELEC)=-36158.118 |
| E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=65.388 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17044.877 E(kin)=7728.631 temperature=278.678 |
| Etotal =-24773.509 grad(E)=25.891 E(BOND)=2861.652 E(ANGL)=2032.322 |
| E(DIHE)=3938.956 E(IMPR)=469.716 E(VDW )=1791.526 E(ELEC)=-35940.900 |
| E(HARM)=0.000 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=56.646 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=242.441 E(kin)=54.902 temperature=1.980 |
| Etotal =204.919 grad(E)=0.260 E(BOND)=46.960 E(ANGL)=56.067 |
| E(DIHE)=12.601 E(IMPR)=34.033 E(VDW )=14.848 E(ELEC)=95.374 |
| E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=4.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1144134 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1144822 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1145886 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-17542.890 E(kin)=7611.796 temperature=274.465 |
| Etotal =-25154.686 grad(E)=25.619 E(BOND)=2897.628 E(ANGL)=2019.343 |
| E(DIHE)=3952.326 E(IMPR)=409.406 E(VDW )=2050.553 E(ELEC)=-36547.406 |
| E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=52.309 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17480.768 E(kin)=7646.320 temperature=275.710 |
| Etotal =-25127.088 grad(E)=25.544 E(BOND)=2831.760 E(ANGL)=2007.447 |
| E(DIHE)=3945.379 E(IMPR)=431.740 E(VDW )=1921.219 E(ELEC)=-36336.471 |
| E(HARM)=0.000 E(CDIH)=15.762 E(NCS )=0.000 E(NOE )=56.075 |
| 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)=44.399 E(kin)=27.331 temperature=0.986 |
| Etotal =42.900 grad(E)=0.141 E(BOND)=44.940 E(ANGL)=28.843 |
| E(DIHE)=8.007 E(IMPR)=11.957 E(VDW )=78.698 E(ELEC)=124.224 |
| E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=7.694 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-17262.822 E(kin)=7687.476 temperature=277.194 |
| Etotal =-24950.298 grad(E)=25.717 E(BOND)=2846.706 E(ANGL)=2019.885 |
| E(DIHE)=3942.168 E(IMPR)=450.728 E(VDW )=1856.373 E(ELEC)=-36138.685 |
| E(HARM)=0.000 E(CDIH)=16.168 E(NCS )=0.000 E(NOE )=56.361 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=279.060 E(kin)=59.786 temperature=2.156 |
| Etotal =230.588 grad(E)=0.272 E(BOND)=48.330 E(ANGL)=46.286 |
| E(DIHE)=11.035 E(IMPR)=31.799 E(VDW )=86.093 E(ELEC)=226.678 |
| E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=6.409 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1146749 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1147594 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1148717 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1149413 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-17665.404 E(kin)=7563.105 temperature=272.709 |
| Etotal =-25228.509 grad(E)=25.436 E(BOND)=2828.420 E(ANGL)=1985.344 |
| E(DIHE)=3960.207 E(IMPR)=452.120 E(VDW )=2014.556 E(ELEC)=-36546.050 |
| E(HARM)=0.000 E(CDIH)=28.477 E(NCS )=0.000 E(NOE )=48.418 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17638.065 E(kin)=7640.179 temperature=275.488 |
| Etotal =-25278.244 grad(E)=25.403 E(BOND)=2804.367 E(ANGL)=1986.918 |
| E(DIHE)=3946.186 E(IMPR)=431.104 E(VDW )=1994.773 E(ELEC)=-36511.283 |
| E(HARM)=0.000 E(CDIH)=16.335 E(NCS )=0.000 E(NOE )=53.355 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=37.663 E(kin)=37.307 temperature=1.345 |
| Etotal =37.958 grad(E)=0.146 E(BOND)=33.631 E(ANGL)=27.621 |
| E(DIHE)=7.634 E(IMPR)=16.777 E(VDW )=21.390 E(ELEC)=40.628 |
| E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=5.757 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-17387.903 E(kin)=7671.710 temperature=276.625 |
| Etotal =-25059.614 grad(E)=25.612 E(BOND)=2832.593 E(ANGL)=2008.896 |
| E(DIHE)=3943.507 E(IMPR)=444.187 E(VDW )=1902.506 E(ELEC)=-36262.884 |
| E(HARM)=0.000 E(CDIH)=16.223 E(NCS )=0.000 E(NOE )=55.359 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=289.274 E(kin)=57.827 temperature=2.085 |
| Etotal =244.596 grad(E)=0.280 E(BOND)=48.297 E(ANGL)=43.865 |
| E(DIHE)=10.207 E(IMPR)=29.215 E(VDW )=96.697 E(ELEC)=256.235 |
| E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=6.359 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1150456 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1151091 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1151880 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-17692.788 E(kin)=7618.675 temperature=274.713 |
| Etotal =-25311.462 grad(E)=25.460 E(BOND)=2775.873 E(ANGL)=1991.008 |
| E(DIHE)=3959.071 E(IMPR)=451.146 E(VDW )=2008.969 E(ELEC)=-36572.469 |
| E(HARM)=0.000 E(CDIH)=18.068 E(NCS )=0.000 E(NOE )=56.872 |
| 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)=-17666.849 E(kin)=7632.392 temperature=275.207 |
| Etotal =-25299.241 grad(E)=25.341 E(BOND)=2806.921 E(ANGL)=1989.060 |
| E(DIHE)=3958.855 E(IMPR)=444.136 E(VDW )=2024.488 E(ELEC)=-36598.611 |
| E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=59.637 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=36.999 E(kin)=36.223 temperature=1.306 |
| Etotal =49.596 grad(E)=0.100 E(BOND)=45.276 E(ANGL)=21.309 |
| E(DIHE)=9.815 E(IMPR)=15.163 E(VDW )=28.465 E(ELEC)=59.600 |
| E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=6.432 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-17457.640 E(kin)=7661.880 temperature=276.271 |
| Etotal =-25119.520 grad(E)=25.545 E(BOND)=2826.175 E(ANGL)=2003.937 |
| E(DIHE)=3947.344 E(IMPR)=444.174 E(VDW )=1933.002 E(ELEC)=-36346.816 |
| E(HARM)=0.000 E(CDIH)=16.236 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 200 steps -----------------------
| E(kin)+E(total)=278.732 E(kin)=55.909 temperature=2.016 |
| Etotal =237.175 grad(E)=0.274 E(BOND)=48.841 E(ANGL)=40.378 |
| E(DIHE)=12.099 E(IMPR)=26.412 E(VDW )=100.026 E(ELEC)=266.953 |
| E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=6.641 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.01740 -0.03101 -0.02916
ang. mom. [amu A/ps] :-351734.71965-264988.68948 -13997.01826
kin. ener. [Kcal/mol] : 1.17545
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-18176.935 E(kin)=6970.317 temperature=251.334 |
| Etotal =-25147.252 grad(E)=25.908 E(BOND)=2736.196 E(ANGL)=2048.939 |
| E(DIHE)=3959.071 E(IMPR)=597.102 E(VDW )=2008.969 E(ELEC)=-36572.469 |
| E(HARM)=0.000 E(CDIH)=18.068 E(NCS )=0.000 E(NOE )=56.872 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1151826 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1151640 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1151311 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-19070.247 E(kin)=6905.206 temperature=248.987 |
| Etotal =-25975.453 grad(E)=25.014 E(BOND)=2680.862 E(ANGL)=1838.673 |
| E(DIHE)=3970.605 E(IMPR)=431.613 E(VDW )=1917.137 E(ELEC)=-36881.692 |
| E(HARM)=0.000 E(CDIH)=18.190 E(NCS )=0.000 E(NOE )=49.159 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-18726.313 E(kin)=7040.927 temperature=253.880 |
| Etotal =-25767.240 grad(E)=25.063 E(BOND)=2716.998 E(ANGL)=1875.823 |
| E(DIHE)=3957.734 E(IMPR)=439.596 E(VDW )=1949.586 E(ELEC)=-36778.255 |
| E(HARM)=0.000 E(CDIH)=16.768 E(NCS )=0.000 E(NOE )=54.509 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=279.254 E(kin)=60.260 temperature=2.173 |
| Etotal =237.943 grad(E)=0.283 E(BOND)=44.944 E(ANGL)=54.861 |
| E(DIHE)=5.620 E(IMPR)=31.279 E(VDW )=32.527 E(ELEC)=112.149 |
| E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=4.230 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1150926 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1150809 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1150770 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-19246.304 E(kin)=6916.234 temperature=249.384 |
| Etotal =-26162.537 grad(E)=24.756 E(BOND)=2688.590 E(ANGL)=1850.143 |
| E(DIHE)=3958.095 E(IMPR)=402.672 E(VDW )=2054.977 E(ELEC)=-37188.266 |
| E(HARM)=0.000 E(CDIH)=16.795 E(NCS )=0.000 E(NOE )=54.457 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-19145.231 E(kin)=6955.429 temperature=250.798 |
| Etotal =-26100.659 grad(E)=24.692 E(BOND)=2680.896 E(ANGL)=1842.320 |
| E(DIHE)=3963.133 E(IMPR)=416.149 E(VDW )=1995.606 E(ELEC)=-37063.731 |
| E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=50.006 |
| 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 50 steps -----------------------
| E(kin)+E(total)=51.950 E(kin)=33.913 temperature=1.223 |
| Etotal =65.392 grad(E)=0.168 E(BOND)=26.609 E(ANGL)=31.306 |
| E(DIHE)=7.627 E(IMPR)=13.855 E(VDW )=60.333 E(ELEC)=109.572 |
| E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=2.183 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-18935.772 E(kin)=6998.178 temperature=252.339 |
| Etotal =-25933.950 grad(E)=24.878 E(BOND)=2698.947 E(ANGL)=1859.071 |
| E(DIHE)=3960.434 E(IMPR)=427.873 E(VDW )=1972.596 E(ELEC)=-36920.993 |
| E(HARM)=0.000 E(CDIH)=15.865 E(NCS )=0.000 E(NOE )=52.257 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=290.196 E(kin)=64.948 temperature=2.342 |
| Etotal =241.327 grad(E)=0.298 E(BOND)=41.107 E(ANGL)=47.702 |
| E(DIHE)=7.223 E(IMPR)=26.882 E(VDW )=53.652 E(ELEC)=180.737 |
| E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=4.049 |
| 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 1151356 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1151912 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1152549 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-19366.429 E(kin)=6937.764 temperature=250.161 |
| Etotal =-26304.193 grad(E)=24.492 E(BOND)=2671.110 E(ANGL)=1810.681 |
| E(DIHE)=3956.957 E(IMPR)=384.565 E(VDW )=2044.721 E(ELEC)=-37236.747 |
| E(HARM)=0.000 E(CDIH)=15.082 E(NCS )=0.000 E(NOE )=49.438 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-19332.303 E(kin)=6948.192 temperature=250.537 |
| Etotal =-26280.495 grad(E)=24.511 E(BOND)=2675.544 E(ANGL)=1807.436 |
| E(DIHE)=3950.763 E(IMPR)=404.448 E(VDW )=2059.194 E(ELEC)=-37252.551 |
| E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=61.444 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.836 E(kin)=38.128 temperature=1.375 |
| Etotal =48.405 grad(E)=0.178 E(BOND)=26.281 E(ANGL)=33.367 |
| E(DIHE)=6.984 E(IMPR)=12.429 E(VDW )=16.319 E(ELEC)=35.712 |
| E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=8.177 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-19067.949 E(kin)=6981.516 temperature=251.738 |
| Etotal =-26049.465 grad(E)=24.755 E(BOND)=2691.146 E(ANGL)=1841.860 |
| E(DIHE)=3957.210 E(IMPR)=420.064 E(VDW )=2001.462 E(ELEC)=-37031.512 |
| E(HARM)=0.000 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=55.319 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=302.766 E(kin)=62.064 temperature=2.238 |
| Etotal =257.477 grad(E)=0.315 E(BOND)=38.451 E(ANGL)=49.806 |
| E(DIHE)=8.475 E(IMPR)=25.596 E(VDW )=60.615 E(ELEC)=215.943 |
| E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=7.209 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1153222 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1154295 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1155230 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1155762 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-19458.910 E(kin)=6903.177 temperature=248.913 |
| Etotal =-26362.087 grad(E)=24.294 E(BOND)=2715.522 E(ANGL)=1796.597 |
| E(DIHE)=3952.144 E(IMPR)=393.217 E(VDW )=2079.103 E(ELEC)=-37368.132 |
| E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=58.434 |
| 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)=-19420.305 E(kin)=6942.892 temperature=250.346 |
| Etotal =-26363.197 grad(E)=24.453 E(BOND)=2661.631 E(ANGL)=1794.528 |
| E(DIHE)=3946.753 E(IMPR)=410.052 E(VDW )=2033.844 E(ELEC)=-37279.364 |
| E(HARM)=0.000 E(CDIH)=15.572 E(NCS )=0.000 E(NOE )=53.785 |
| 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)=52.237 E(kin)=38.874 temperature=1.402 |
| Etotal =61.454 grad(E)=0.177 E(BOND)=26.442 E(ANGL)=32.190 |
| E(DIHE)=8.517 E(IMPR)=12.911 E(VDW )=26.975 E(ELEC)=48.279 |
| E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=3.263 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-19156.038 E(kin)=6971.860 temperature=251.390 |
| Etotal =-26127.898 grad(E)=24.680 E(BOND)=2683.767 E(ANGL)=1830.027 |
| E(DIHE)=3954.596 E(IMPR)=417.561 E(VDW )=2009.558 E(ELEC)=-37093.475 |
| E(HARM)=0.000 E(CDIH)=15.132 E(NCS )=0.000 E(NOE )=54.936 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=304.486 E(kin)=59.552 temperature=2.147 |
| Etotal =262.907 grad(E)=0.316 E(BOND)=38.039 E(ANGL)=50.394 |
| E(DIHE)=9.618 E(IMPR)=23.491 E(VDW )=55.984 E(ELEC)=216.967 |
| E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=6.487 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.02049 -0.00877 -0.00032
ang. mom. [amu A/ps] : -23654.28615-203330.46020 172530.16391
kin. ener. [Kcal/mol] : 0.27622
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-19954.371 E(kin)=6264.141 temperature=225.871 |
| Etotal =-26218.512 grad(E)=24.854 E(BOND)=2680.618 E(ANGL)=1850.834 |
| E(DIHE)=3952.144 E(IMPR)=517.460 E(VDW )=2079.103 E(ELEC)=-37368.132 |
| E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=58.434 |
| 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 1155833 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1155805 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-20766.597 E(kin)=6306.132 temperature=227.385 |
| Etotal =-27072.730 grad(E)=23.661 E(BOND)=2510.145 E(ANGL)=1692.081 |
| E(DIHE)=3970.660 E(IMPR)=377.035 E(VDW )=2006.329 E(ELEC)=-37691.691 |
| E(HARM)=0.000 E(CDIH)=15.168 E(NCS )=0.000 E(NOE )=47.543 |
| 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)=-20465.479 E(kin)=6339.507 temperature=228.589 |
| Etotal =-26804.985 grad(E)=24.053 E(BOND)=2568.439 E(ANGL)=1702.024 |
| E(DIHE)=3965.600 E(IMPR)=408.401 E(VDW )=2005.301 E(ELEC)=-37526.538 |
| E(HARM)=0.000 E(CDIH)=15.407 E(NCS )=0.000 E(NOE )=56.381 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=251.619 E(kin)=55.439 temperature=1.999 |
| Etotal =208.810 grad(E)=0.266 E(BOND)=29.977 E(ANGL)=38.898 |
| E(DIHE)=5.187 E(IMPR)=28.259 E(VDW )=34.703 E(ELEC)=104.008 |
| E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=5.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1156044 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1156414 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1156991 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-20919.278 E(kin)=6269.127 temperature=226.051 |
| Etotal =-27188.405 grad(E)=23.773 E(BOND)=2518.393 E(ANGL)=1645.852 |
| E(DIHE)=3992.921 E(IMPR)=382.120 E(VDW )=2158.246 E(ELEC)=-37955.485 |
| E(HARM)=0.000 E(CDIH)=10.282 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-20859.683 E(kin)=6258.790 temperature=225.678 |
| Etotal =-27118.473 grad(E)=23.676 E(BOND)=2536.211 E(ANGL)=1644.256 |
| E(DIHE)=3973.244 E(IMPR)=392.171 E(VDW )=2111.274 E(ELEC)=-37842.010 |
| E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=52.569 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.001 E(kin)=31.787 temperature=1.146 |
| Etotal =40.572 grad(E)=0.145 E(BOND)=29.364 E(ANGL)=27.479 |
| E(DIHE)=7.653 E(IMPR)=16.236 E(VDW )=47.540 E(ELEC)=81.550 |
| E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=3.799 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-20662.581 E(kin)=6299.148 temperature=227.134 |
| Etotal =-26961.729 grad(E)=23.864 E(BOND)=2552.325 E(ANGL)=1673.140 |
| E(DIHE)=3969.422 E(IMPR)=400.286 E(VDW )=2058.288 E(ELEC)=-37684.274 |
| E(HARM)=0.000 E(CDIH)=14.610 E(NCS )=0.000 E(NOE )=54.475 |
| 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 100 steps -----------------------
| E(kin)+E(total)=266.552 E(kin)=60.586 temperature=2.185 |
| Etotal =217.239 grad(E)=0.285 E(BOND)=33.765 E(ANGL)=44.366 |
| E(DIHE)=7.572 E(IMPR)=24.432 E(VDW )=67.378 E(ELEC)=183.343 |
| E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=5.127 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1158007 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1159274 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1160387 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-21000.389 E(kin)=6248.817 temperature=225.319 |
| Etotal =-27249.206 grad(E)=23.524 E(BOND)=2521.031 E(ANGL)=1659.828 |
| E(DIHE)=3947.392 E(IMPR)=361.087 E(VDW )=2179.514 E(ELEC)=-37975.921 |
| E(HARM)=0.000 E(CDIH)=11.108 E(NCS )=0.000 E(NOE )=46.755 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-20959.901 E(kin)=6248.929 temperature=225.323 |
| Etotal =-27208.830 grad(E)=23.550 E(BOND)=2531.500 E(ANGL)=1646.667 |
| E(DIHE)=3964.352 E(IMPR)=379.678 E(VDW )=2133.709 E(ELEC)=-37928.141 |
| E(HARM)=0.000 E(CDIH)=14.175 E(NCS )=0.000 E(NOE )=49.231 |
| 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)=19.895 E(kin)=25.796 temperature=0.930 |
| Etotal =33.429 grad(E)=0.153 E(BOND)=26.011 E(ANGL)=21.944 |
| E(DIHE)=9.643 E(IMPR)=13.524 E(VDW )=26.272 E(ELEC)=32.516 |
| E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=3.956 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-20761.688 E(kin)=6282.408 temperature=226.530 |
| Etotal =-27044.096 grad(E)=23.760 E(BOND)=2545.383 E(ANGL)=1664.316 |
| E(DIHE)=3967.732 E(IMPR)=393.416 E(VDW )=2083.428 E(ELEC)=-37765.563 |
| E(HARM)=0.000 E(CDIH)=14.465 E(NCS )=0.000 E(NOE )=52.727 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=259.119 E(kin)=56.828 temperature=2.049 |
| Etotal =213.079 grad(E)=0.290 E(BOND)=32.893 E(ANGL)=40.355 |
| E(DIHE)=8.657 E(IMPR)=23.522 E(VDW )=67.236 E(ELEC)=189.679 |
| E(HARM)=0.000 E(CDIH)=2.800 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 |
-------------------------------------------------------------------------------
NBONDS: found 1161671 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1163889 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1165826 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-21048.933 E(kin)=6264.512 temperature=225.885 |
| Etotal =-27313.444 grad(E)=23.492 E(BOND)=2494.834 E(ANGL)=1687.149 |
| E(DIHE)=3924.851 E(IMPR)=386.522 E(VDW )=2218.359 E(ELEC)=-38094.310 |
| E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=57.309 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-21028.613 E(kin)=6246.845 temperature=225.248 |
| Etotal =-27275.458 grad(E)=23.464 E(BOND)=2517.946 E(ANGL)=1666.856 |
| E(DIHE)=3941.900 E(IMPR)=388.699 E(VDW )=2184.628 E(ELEC)=-38045.201 |
| E(HARM)=0.000 E(CDIH)=13.206 E(NCS )=0.000 E(NOE )=56.509 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.904 E(kin)=29.759 temperature=1.073 |
| Etotal =33.198 grad(E)=0.093 E(BOND)=24.745 E(ANGL)=28.360 |
| E(DIHE)=6.179 E(IMPR)=13.451 E(VDW )=22.617 E(ELEC)=43.087 |
| E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=5.878 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-20828.419 E(kin)=6273.518 temperature=226.209 |
| Etotal =-27101.937 grad(E)=23.686 E(BOND)=2538.524 E(ANGL)=1664.951 |
| E(DIHE)=3961.274 E(IMPR)=392.237 E(VDW )=2108.728 E(ELEC)=-37835.473 |
| E(HARM)=0.000 E(CDIH)=14.150 E(NCS )=0.000 E(NOE )=53.672 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=252.617 E(kin)=53.671 temperature=1.935 |
| Etotal =210.628 grad(E)=0.286 E(BOND)=33.252 E(ANGL)=37.731 |
| E(DIHE)=13.815 E(IMPR)=21.550 E(VDW )=73.747 E(ELEC)=205.206 |
| E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=5.741 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.00430 0.00066 -0.00636
ang. mom. [amu A/ps] : 8633.94539 80189.91524-152281.56408
kin. ener. [Kcal/mol] : 0.03303
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-21769.903 E(kin)=5492.029 temperature=198.031 |
| Etotal =-27261.932 grad(E)=23.642 E(BOND)=2461.640 E(ANGL)=1743.499 |
| E(DIHE)=3924.851 E(IMPR)=414.878 E(VDW )=2218.359 E(ELEC)=-38094.310 |
| E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=57.309 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1167565 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1167902 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-22545.721 E(kin)=5613.762 temperature=202.420 |
| Etotal =-28159.483 grad(E)=22.214 E(BOND)=2367.085 E(ANGL)=1538.124 |
| E(DIHE)=3955.060 E(IMPR)=332.394 E(VDW )=2215.484 E(ELEC)=-38633.028 |
| E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=49.638 |
| 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)=-22200.397 E(kin)=5642.945 temperature=203.472 |
| Etotal =-27843.342 grad(E)=22.589 E(BOND)=2407.868 E(ANGL)=1565.561 |
| E(DIHE)=3941.491 E(IMPR)=369.617 E(VDW )=2178.906 E(ELEC)=-38373.683 |
| E(HARM)=0.000 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=54.362 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=242.705 E(kin)=37.628 temperature=1.357 |
| Etotal =225.248 grad(E)=0.303 E(BOND)=30.562 E(ANGL)=44.465 |
| E(DIHE)=6.606 E(IMPR)=17.744 E(VDW )=19.489 E(ELEC)=163.652 |
| E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=4.589 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1168796 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1169564 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1170499 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-22660.322 E(kin)=5586.786 temperature=201.447 |
| Etotal =-28247.108 grad(E)=22.335 E(BOND)=2419.861 E(ANGL)=1499.004 |
| E(DIHE)=3963.726 E(IMPR)=350.590 E(VDW )=2494.224 E(ELEC)=-39047.570 |
| E(HARM)=0.000 E(CDIH)=10.349 E(NCS )=0.000 E(NOE )=62.706 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-22610.354 E(kin)=5560.946 temperature=200.516 |
| Etotal =-28171.300 grad(E)=22.194 E(BOND)=2378.856 E(ANGL)=1512.341 |
| E(DIHE)=3957.933 E(IMPR)=341.866 E(VDW )=2353.158 E(ELEC)=-38778.836 |
| E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=50.535 |
| 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)=25.216 E(kin)=32.414 temperature=1.169 |
| Etotal =40.839 grad(E)=0.123 E(BOND)=21.311 E(ANGL)=22.605 |
| E(DIHE)=6.267 E(IMPR)=10.701 E(VDW )=79.595 E(ELEC)=111.943 |
| E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=5.138 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-22405.375 E(kin)=5601.945 temperature=201.994 |
| Etotal =-28007.321 grad(E)=22.392 E(BOND)=2393.362 E(ANGL)=1538.951 |
| E(DIHE)=3949.712 E(IMPR)=355.741 E(VDW )=2266.032 E(ELEC)=-38576.259 |
| E(HARM)=0.000 E(CDIH)=12.692 E(NCS )=0.000 E(NOE )=52.448 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=267.931 E(kin)=53.984 temperature=1.947 |
| Etotal =230.416 grad(E)=0.304 E(BOND)=30.075 E(ANGL)=44.183 |
| E(DIHE)=10.442 E(IMPR)=20.179 E(VDW )=104.635 E(ELEC)=246.361 |
| E(HARM)=0.000 E(CDIH)=2.550 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 |
-------------------------------------------------------------------------------
NBONDS: found 1171456 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1172503 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1173603 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1174833 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-22789.260 E(kin)=5553.014 temperature=200.230 |
| Etotal =-28342.274 grad(E)=22.059 E(BOND)=2371.394 E(ANGL)=1491.127 |
| E(DIHE)=3937.945 E(IMPR)=331.290 E(VDW )=2353.097 E(ELEC)=-38890.534 |
| E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=52.536 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-22750.732 E(kin)=5560.808 temperature=200.511 |
| Etotal =-28311.540 grad(E)=22.074 E(BOND)=2368.191 E(ANGL)=1479.498 |
| E(DIHE)=3947.576 E(IMPR)=351.506 E(VDW )=2442.603 E(ELEC)=-38968.350 |
| E(HARM)=0.000 E(CDIH)=12.797 E(NCS )=0.000 E(NOE )=54.639 |
| 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)=31.437 E(kin)=23.544 temperature=0.849 |
| Etotal =30.644 grad(E)=0.117 E(BOND)=26.325 E(ANGL)=27.726 |
| E(DIHE)=10.806 E(IMPR)=10.013 E(VDW )=65.278 E(ELEC)=66.635 |
| E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=3.016 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-22520.494 E(kin)=5588.233 temperature=201.499 |
| Etotal =-28108.727 grad(E)=22.286 E(BOND)=2384.972 E(ANGL)=1519.133 |
| E(DIHE)=3949.000 E(IMPR)=354.330 E(VDW )=2324.889 E(ELEC)=-38706.956 |
| E(HARM)=0.000 E(CDIH)=12.727 E(NCS )=0.000 E(NOE )=53.178 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=273.299 E(kin)=50.037 temperature=1.804 |
| Etotal =237.221 grad(E)=0.298 E(BOND)=31.222 E(ANGL)=48.406 |
| E(DIHE)=10.613 E(IMPR)=17.575 E(VDW )=125.091 E(ELEC)=275.873 |
| E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=4.728 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1175741 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1177309 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-22791.727 E(kin)=5494.775 temperature=198.130 |
| Etotal =-28286.502 grad(E)=22.206 E(BOND)=2401.400 E(ANGL)=1489.657 |
| E(DIHE)=3925.214 E(IMPR)=375.434 E(VDW )=2309.985 E(ELEC)=-38858.837 |
| E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=55.632 |
| 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)=-22780.279 E(kin)=5545.436 temperature=199.956 |
| Etotal =-28325.715 grad(E)=22.076 E(BOND)=2367.404 E(ANGL)=1479.503 |
| E(DIHE)=3938.466 E(IMPR)=346.732 E(VDW )=2328.550 E(ELEC)=-38855.338 |
| E(HARM)=0.000 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=54.615 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.287 E(kin)=25.152 temperature=0.907 |
| Etotal =26.447 grad(E)=0.097 E(BOND)=19.824 E(ANGL)=19.673 |
| E(DIHE)=5.059 E(IMPR)=10.535 E(VDW )=20.299 E(ELEC)=24.667 |
| E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=3.302 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-22585.441 E(kin)=5577.534 temperature=201.114 |
| Etotal =-28162.974 grad(E)=22.233 E(BOND)=2380.580 E(ANGL)=1509.226 |
| E(DIHE)=3946.367 E(IMPR)=352.430 E(VDW )=2325.804 E(ELEC)=-38744.052 |
| E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=53.538 |
| 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 200 steps -----------------------
| E(kin)+E(total)=262.153 E(kin)=48.778 temperature=1.759 |
| Etotal =226.293 grad(E)=0.278 E(BOND)=29.786 E(ANGL)=46.353 |
| E(DIHE)=10.568 E(IMPR)=16.439 E(VDW )=108.818 E(ELEC)=247.709 |
| E(HARM)=0.000 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=4.459 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.01127 0.00873 0.00259
ang. mom. [amu A/ps] : -70230.53940 96119.83228 33334.40521
kin. ener. [Kcal/mol] : 0.11673
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-23410.945 E(kin)=4845.416 temperature=174.715 |
| Etotal =-28256.362 grad(E)=22.271 E(BOND)=2370.033 E(ANGL)=1537.730 |
| E(DIHE)=3925.214 E(IMPR)=388.868 E(VDW )=2309.985 E(ELEC)=-38858.837 |
| E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=55.632 |
| 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 1178415 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1178727 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1179117 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-24154.444 E(kin)=4893.210 temperature=176.438 |
| Etotal =-29047.654 grad(E)=20.814 E(BOND)=2272.091 E(ANGL)=1372.537 |
| E(DIHE)=3935.335 E(IMPR)=314.688 E(VDW )=2483.260 E(ELEC)=-39490.946 |
| E(HARM)=0.000 E(CDIH)=13.854 E(NCS )=0.000 E(NOE )=51.527 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23831.498 E(kin)=4944.060 temperature=178.272 |
| Etotal =-28775.558 grad(E)=21.250 E(BOND)=2281.944 E(ANGL)=1400.691 |
| E(DIHE)=3934.038 E(IMPR)=324.877 E(VDW )=2369.351 E(ELEC)=-39150.642 |
| E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=49.793 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=223.941 E(kin)=37.603 temperature=1.356 |
| Etotal =203.553 grad(E)=0.258 E(BOND)=54.048 E(ANGL)=35.727 |
| E(DIHE)=6.064 E(IMPR)=16.324 E(VDW )=51.940 E(ELEC)=175.105 |
| E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=1.889 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1179654 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1180161 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-24386.323 E(kin)=4849.048 temperature=174.846 |
| Etotal =-29235.370 grad(E)=20.851 E(BOND)=2316.054 E(ANGL)=1361.259 |
| E(DIHE)=3939.891 E(IMPR)=305.916 E(VDW )=2721.864 E(ELEC)=-39949.901 |
| E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=57.595 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-24278.026 E(kin)=4881.007 temperature=175.998 |
| Etotal =-29159.033 grad(E)=20.804 E(BOND)=2252.820 E(ANGL)=1363.025 |
| E(DIHE)=3932.892 E(IMPR)=309.195 E(VDW )=2591.703 E(ELEC)=-39673.312 |
| E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=51.900 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=73.547 E(kin)=21.128 temperature=0.762 |
| Etotal =73.657 grad(E)=0.152 E(BOND)=41.108 E(ANGL)=23.234 |
| E(DIHE)=5.867 E(IMPR)=9.108 E(VDW )=75.054 E(ELEC)=137.178 |
| E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=2.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-24054.762 E(kin)=4912.534 temperature=177.135 |
| Etotal =-28967.296 grad(E)=21.027 E(BOND)=2267.382 E(ANGL)=1381.858 |
| E(DIHE)=3933.465 E(IMPR)=317.036 E(VDW )=2480.527 E(ELEC)=-39411.977 |
| E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=50.846 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=278.615 E(kin)=43.865 temperature=1.582 |
| Etotal =245.342 grad(E)=0.307 E(BOND)=50.176 E(ANGL)=35.536 |
| E(DIHE)=5.994 E(IMPR)=15.369 E(VDW )=128.552 E(ELEC)=305.018 |
| E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=2.698 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1180830 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1181528 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1182252 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-24360.620 E(kin)=4857.760 temperature=175.160 |
| Etotal =-29218.380 grad(E)=20.667 E(BOND)=2291.525 E(ANGL)=1350.806 |
| E(DIHE)=3939.836 E(IMPR)=286.566 E(VDW )=2470.836 E(ELEC)=-39619.350 |
| E(HARM)=0.000 E(CDIH)=12.714 E(NCS )=0.000 E(NOE )=48.686 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-24373.202 E(kin)=4850.405 temperature=174.895 |
| Etotal =-29223.607 grad(E)=20.693 E(BOND)=2235.486 E(ANGL)=1352.095 |
| E(DIHE)=3943.014 E(IMPR)=304.529 E(VDW )=2593.325 E(ELEC)=-39711.263 |
| E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=47.424 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.244 E(kin)=23.763 temperature=0.857 |
| Etotal =30.235 grad(E)=0.109 E(BOND)=43.011 E(ANGL)=17.138 |
| E(DIHE)=5.771 E(IMPR)=11.032 E(VDW )=75.396 E(ELEC)=109.536 |
| E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=4.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-24160.909 E(kin)=4891.824 temperature=176.388 |
| Etotal =-29052.733 grad(E)=20.916 E(BOND)=2256.750 E(ANGL)=1371.937 |
| E(DIHE)=3936.648 E(IMPR)=312.867 E(VDW )=2518.127 E(ELEC)=-39511.739 |
| E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=49.706 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=272.829 E(kin)=48.257 temperature=1.740 |
| Etotal =234.590 grad(E)=0.303 E(BOND)=50.211 E(ANGL)=33.714 |
| E(DIHE)=7.437 E(IMPR)=15.258 E(VDW )=125.456 E(ELEC)=293.135 |
| E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=3.901 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1183001 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1183850 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-24385.516 E(kin)=4850.945 temperature=174.914 |
| Etotal =-29236.462 grad(E)=20.677 E(BOND)=2270.236 E(ANGL)=1374.623 |
| E(DIHE)=3934.052 E(IMPR)=317.532 E(VDW )=2483.951 E(ELEC)=-39681.745 |
| E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=51.249 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-24356.436 E(kin)=4856.227 temperature=175.105 |
| Etotal =-29212.664 grad(E)=20.703 E(BOND)=2231.264 E(ANGL)=1367.051 |
| E(DIHE)=3942.974 E(IMPR)=320.182 E(VDW )=2491.853 E(ELEC)=-39631.130 |
| E(HARM)=0.000 E(CDIH)=12.663 E(NCS )=0.000 E(NOE )=52.479 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.581 E(kin)=21.157 temperature=0.763 |
| Etotal =25.821 grad(E)=0.107 E(BOND)=41.497 E(ANGL)=20.006 |
| E(DIHE)=4.717 E(IMPR)=11.375 E(VDW )=25.571 E(ELEC)=53.663 |
| E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=3.025 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-24209.791 E(kin)=4882.925 temperature=176.068 |
| Etotal =-29092.715 grad(E)=20.863 E(BOND)=2250.379 E(ANGL)=1370.715 |
| E(DIHE)=3938.229 E(IMPR)=314.695 E(VDW )=2511.558 E(ELEC)=-39541.586 |
| E(HARM)=0.000 E(CDIH)=12.895 E(NCS )=0.000 E(NOE )=50.399 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=251.067 E(kin)=45.783 temperature=1.651 |
| Etotal =215.027 grad(E)=0.283 E(BOND)=49.428 E(ANGL)=30.936 |
| E(DIHE)=7.386 E(IMPR)=14.730 E(VDW )=109.988 E(ELEC)=260.459 |
| E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=3.892 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00259 -0.00256 0.02188
ang. mom. [amu A/ps] :-104409.61380-385188.75602 151147.56903
kin. ener. [Kcal/mol] : 0.27345
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-25002.607 E(kin)=4192.226 temperature=151.163 |
| Etotal =-29194.834 grad(E)=20.806 E(BOND)=2255.215 E(ANGL)=1421.283 |
| E(DIHE)=3934.052 E(IMPR)=327.521 E(VDW )=2483.951 E(ELEC)=-39681.745 |
| E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=51.249 |
| 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 1184639 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1184892 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-25782.240 E(kin)=4189.420 temperature=151.061 |
| Etotal =-29971.660 grad(E)=19.544 E(BOND)=2167.890 E(ANGL)=1216.609 |
| E(DIHE)=3948.758 E(IMPR)=273.029 E(VDW )=2495.648 E(ELEC)=-40133.860 |
| E(HARM)=0.000 E(CDIH)=12.704 E(NCS )=0.000 E(NOE )=47.561 |
| 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)=-25479.957 E(kin)=4254.901 temperature=153.422 |
| Etotal =-29734.858 grad(E)=19.737 E(BOND)=2106.228 E(ANGL)=1258.287 |
| E(DIHE)=3941.494 E(IMPR)=300.705 E(VDW )=2433.828 E(ELEC)=-39840.105 |
| E(HARM)=0.000 E(CDIH)=12.481 E(NCS )=0.000 E(NOE )=52.224 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=237.106 E(kin)=46.326 temperature=1.670 |
| Etotal =201.943 grad(E)=0.313 E(BOND)=49.641 E(ANGL)=40.616 |
| E(DIHE)=5.326 E(IMPR)=19.187 E(VDW )=25.159 E(ELEC)=139.039 |
| E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=2.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1185009 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1185612 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1186189 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-25971.789 E(kin)=4185.644 temperature=150.925 |
| Etotal =-30157.433 grad(E)=19.346 E(BOND)=2132.775 E(ANGL)=1211.581 |
| E(DIHE)=3939.030 E(IMPR)=280.546 E(VDW )=2744.848 E(ELEC)=-40522.864 |
| E(HARM)=0.000 E(CDIH)=9.541 E(NCS )=0.000 E(NOE )=47.110 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-25870.467 E(kin)=4183.195 temperature=150.837 |
| Etotal =-30053.662 grad(E)=19.315 E(BOND)=2075.106 E(ANGL)=1203.232 |
| E(DIHE)=3949.999 E(IMPR)=290.225 E(VDW )=2635.038 E(ELEC)=-40265.046 |
| E(HARM)=0.000 E(CDIH)=10.653 E(NCS )=0.000 E(NOE )=47.131 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.909 E(kin)=25.265 temperature=0.911 |
| Etotal =62.973 grad(E)=0.164 E(BOND)=45.717 E(ANGL)=19.465 |
| E(DIHE)=6.462 E(IMPR)=5.970 E(VDW )=63.491 E(ELEC)=125.543 |
| E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=1.585 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-25675.212 E(kin)=4219.048 temperature=152.130 |
| Etotal =-29894.260 grad(E)=19.526 E(BOND)=2090.667 E(ANGL)=1230.760 |
| E(DIHE)=3945.747 E(IMPR)=295.465 E(VDW )=2534.433 E(ELEC)=-40052.576 |
| E(HARM)=0.000 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=49.677 |
| 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)=260.065 E(kin)=51.746 temperature=1.866 |
| Etotal =218.592 grad(E)=0.327 E(BOND)=50.192 E(ANGL)=42.095 |
| E(DIHE)=7.290 E(IMPR)=15.144 E(VDW )=111.595 E(ELEC)=250.380 |
| E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=3.410 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1187265 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1188239 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-25988.708 E(kin)=4147.437 temperature=149.548 |
| Etotal =-30136.145 grad(E)=19.266 E(BOND)=2105.306 E(ANGL)=1194.996 |
| E(DIHE)=3943.632 E(IMPR)=292.240 E(VDW )=2682.058 E(ELEC)=-40418.864 |
| E(HARM)=0.000 E(CDIH)=14.729 E(NCS )=0.000 E(NOE )=49.757 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-26005.001 E(kin)=4160.707 temperature=150.026 |
| Etotal =-30165.708 grad(E)=19.176 E(BOND)=2068.245 E(ANGL)=1183.565 |
| E(DIHE)=3938.392 E(IMPR)=287.396 E(VDW )=2724.619 E(ELEC)=-40429.660 |
| E(HARM)=0.000 E(CDIH)=12.814 E(NCS )=0.000 E(NOE )=48.921 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.443 E(kin)=25.013 temperature=0.902 |
| Etotal =24.720 grad(E)=0.130 E(BOND)=49.286 E(ANGL)=18.674 |
| E(DIHE)=3.535 E(IMPR)=7.500 E(VDW )=24.460 E(ELEC)=44.932 |
| E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=2.265 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-25785.142 E(kin)=4199.601 temperature=151.428 |
| Etotal =-29984.743 grad(E)=19.409 E(BOND)=2083.193 E(ANGL)=1215.028 |
| E(DIHE)=3943.295 E(IMPR)=292.776 E(VDW )=2597.829 E(ELEC)=-40178.271 |
| E(HARM)=0.000 E(CDIH)=11.982 E(NCS )=0.000 E(NOE )=49.425 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=263.239 E(kin)=52.441 temperature=1.891 |
| Etotal =220.075 grad(E)=0.323 E(BOND)=51.000 E(ANGL)=42.338 |
| E(DIHE)=7.185 E(IMPR)=13.642 E(VDW )=128.607 E(ELEC)=272.148 |
| E(HARM)=0.000 E(CDIH)=2.122 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 1189611 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1191010 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1192278 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-26036.557 E(kin)=4163.428 temperature=150.124 |
| Etotal =-30199.984 grad(E)=19.173 E(BOND)=2081.182 E(ANGL)=1167.167 |
| E(DIHE)=3936.480 E(IMPR)=299.036 E(VDW )=2679.749 E(ELEC)=-40428.396 |
| E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=49.370 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-26034.670 E(kin)=4166.434 temperature=150.233 |
| Etotal =-30201.104 grad(E)=19.150 E(BOND)=2074.197 E(ANGL)=1180.183 |
| E(DIHE)=3936.409 E(IMPR)=279.553 E(VDW )=2678.955 E(ELEC)=-40414.902 |
| E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=50.864 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.327 E(kin)=28.604 temperature=1.031 |
| Etotal =30.945 grad(E)=0.212 E(BOND)=44.051 E(ANGL)=23.234 |
| E(DIHE)=4.052 E(IMPR)=11.430 E(VDW )=9.937 E(ELEC)=43.040 |
| E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=2.477 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-25847.524 E(kin)=4191.309 temperature=151.129 |
| Etotal =-30038.833 grad(E)=19.345 E(BOND)=2080.944 E(ANGL)=1206.317 |
| E(DIHE)=3941.573 E(IMPR)=289.470 E(VDW )=2618.110 E(ELEC)=-40237.428 |
| E(HARM)=0.000 E(CDIH)=12.396 E(NCS )=0.000 E(NOE )=49.785 |
| 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 200 steps -----------------------
| E(kin)+E(total)=252.506 E(kin)=49.732 temperature=1.793 |
| Etotal =212.935 grad(E)=0.319 E(BOND)=49.508 E(ANGL)=41.316 |
| E(DIHE)=7.191 E(IMPR)=14.319 E(VDW )=116.891 E(ELEC)=257.897 |
| E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=3.019 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.01162 -0.00118 -0.00468
ang. mom. [amu A/ps] : 177853.69499-192339.60194 17320.31781
kin. ener. [Kcal/mol] : 0.08801
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-26665.370 E(kin)=3486.234 temperature=125.706 |
| Etotal =-30151.603 grad(E)=19.356 E(BOND)=2081.182 E(ANGL)=1207.721 |
| E(DIHE)=3936.480 E(IMPR)=306.863 E(VDW )=2679.749 E(ELEC)=-40428.396 |
| E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=49.370 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1193045 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1193075 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-27393.040 E(kin)=3524.605 temperature=127.090 |
| Etotal =-30917.644 grad(E)=17.680 E(BOND)=1946.087 E(ANGL)=1035.525 |
| E(DIHE)=3944.070 E(IMPR)=262.581 E(VDW )=2695.471 E(ELEC)=-40865.715 |
| E(HARM)=0.000 E(CDIH)=16.556 E(NCS )=0.000 E(NOE )=47.780 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-27115.838 E(kin)=3555.243 temperature=128.194 |
| Etotal =-30671.080 grad(E)=18.150 E(BOND)=1957.688 E(ANGL)=1089.216 |
| E(DIHE)=3937.781 E(IMPR)=265.973 E(VDW )=2633.080 E(ELEC)=-40617.997 |
| E(HARM)=0.000 E(CDIH)=13.090 E(NCS )=0.000 E(NOE )=50.090 |
| 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)=219.218 E(kin)=45.119 temperature=1.627 |
| Etotal =184.312 grad(E)=0.299 E(BOND)=36.258 E(ANGL)=36.004 |
| E(DIHE)=5.105 E(IMPR)=10.473 E(VDW )=30.481 E(ELEC)=136.307 |
| E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=4.006 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1193376 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1193873 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-27541.969 E(kin)=3483.978 temperature=125.625 |
| Etotal =-31025.947 grad(E)=17.636 E(BOND)=1977.141 E(ANGL)=1039.965 |
| E(DIHE)=3926.884 E(IMPR)=254.815 E(VDW )=2881.511 E(ELEC)=-41167.154 |
| E(HARM)=0.000 E(CDIH)=11.662 E(NCS )=0.000 E(NOE )=49.229 |
| 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)=-27490.097 E(kin)=3484.088 temperature=125.629 |
| Etotal =-30974.184 grad(E)=17.685 E(BOND)=1922.872 E(ANGL)=1041.582 |
| E(DIHE)=3930.892 E(IMPR)=259.674 E(VDW )=2847.277 E(ELEC)=-41036.839 |
| E(HARM)=0.000 E(CDIH)=12.187 E(NCS )=0.000 E(NOE )=48.172 |
| 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)=38.662 E(kin)=16.700 temperature=0.602 |
| Etotal =32.624 grad(E)=0.087 E(BOND)=31.152 E(ANGL)=11.317 |
| E(DIHE)=3.319 E(IMPR)=5.922 E(VDW )=58.327 E(ELEC)=88.358 |
| E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=2.452 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-27302.967 E(kin)=3519.665 temperature=126.911 |
| Etotal =-30822.632 grad(E)=17.918 E(BOND)=1940.280 E(ANGL)=1065.399 |
| E(DIHE)=3934.336 E(IMPR)=262.823 E(VDW )=2740.178 E(ELEC)=-40827.418 |
| E(HARM)=0.000 E(CDIH)=12.638 E(NCS )=0.000 E(NOE )=49.131 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=244.526 E(kin)=49.225 temperature=1.775 |
| Etotal =201.210 grad(E)=0.320 E(BOND)=38.020 E(ANGL)=35.769 |
| E(DIHE)=5.514 E(IMPR)=9.072 E(VDW )=116.772 E(ELEC)=238.853 |
| E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=3.457 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1194841 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1195878 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-27586.696 E(kin)=3483.804 temperature=125.618 |
| Etotal =-31070.500 grad(E)=17.519 E(BOND)=1934.050 E(ANGL)=1044.973 |
| E(DIHE)=3924.251 E(IMPR)=257.087 E(VDW )=2741.788 E(ELEC)=-41030.680 |
| E(HARM)=0.000 E(CDIH)=12.241 E(NCS )=0.000 E(NOE )=45.789 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-27564.118 E(kin)=3472.043 temperature=125.194 |
| Etotal =-31036.160 grad(E)=17.580 E(BOND)=1917.007 E(ANGL)=1052.193 |
| E(DIHE)=3921.322 E(IMPR)=257.841 E(VDW )=2823.838 E(ELEC)=-41069.981 |
| E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=51.030 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.576 E(kin)=15.167 temperature=0.547 |
| Etotal =16.981 grad(E)=0.077 E(BOND)=29.688 E(ANGL)=13.055 |
| E(DIHE)=4.861 E(IMPR)=5.614 E(VDW )=51.968 E(ELEC)=52.471 |
| E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=2.785 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-27390.017 E(kin)=3503.791 temperature=126.339 |
| Etotal =-30893.808 grad(E)=17.805 E(BOND)=1932.522 E(ANGL)=1060.997 |
| E(DIHE)=3929.998 E(IMPR)=261.163 E(VDW )=2768.065 E(ELEC)=-40908.272 |
| E(HARM)=0.000 E(CDIH)=11.955 E(NCS )=0.000 E(NOE )=49.764 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=234.610 E(kin)=46.862 temperature=1.690 |
| Etotal =192.921 grad(E)=0.309 E(BOND)=37.119 E(ANGL)=30.798 |
| E(DIHE)=8.111 E(IMPR)=8.419 E(VDW )=107.452 E(ELEC)=228.093 |
| E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=3.370 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1196652 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1197315 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-27584.859 E(kin)=3481.441 temperature=125.533 |
| Etotal =-31066.300 grad(E)=17.508 E(BOND)=1913.512 E(ANGL)=1086.166 |
| E(DIHE)=3920.419 E(IMPR)=261.146 E(VDW )=2870.814 E(ELEC)=-41176.270 |
| E(HARM)=0.000 E(CDIH)=10.555 E(NCS )=0.000 E(NOE )=47.358 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-27610.560 E(kin)=3466.567 temperature=124.997 |
| Etotal =-31077.126 grad(E)=17.503 E(BOND)=1914.587 E(ANGL)=1051.889 |
| E(DIHE)=3925.324 E(IMPR)=267.726 E(VDW )=2797.331 E(ELEC)=-41092.744 |
| E(HARM)=0.000 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=46.480 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.479 E(kin)=19.308 temperature=0.696 |
| Etotal =21.964 grad(E)=0.092 E(BOND)=32.778 E(ANGL)=13.827 |
| E(DIHE)=5.825 E(IMPR)=6.191 E(VDW )=51.111 E(ELEC)=62.730 |
| E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=1.738 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-27445.153 E(kin)=3494.485 temperature=126.003 |
| Etotal =-30939.638 grad(E)=17.730 E(BOND)=1928.039 E(ANGL)=1058.720 |
| E(DIHE)=3928.830 E(IMPR)=262.803 E(VDW )=2775.382 E(ELEC)=-40954.390 |
| E(HARM)=0.000 E(CDIH)=12.036 E(NCS )=0.000 E(NOE )=48.943 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=224.603 E(kin)=44.722 temperature=1.613 |
| Etotal =185.298 grad(E)=0.302 E(BOND)=36.909 E(ANGL)=27.834 |
| E(DIHE)=7.869 E(IMPR)=8.416 E(VDW )=97.330 E(ELEC)=215.370 |
| E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=3.361 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.03772 -0.00046 -0.01193
ang. mom. [amu A/ps] : 123274.74865 349963.13098 -26583.68573
kin. ener. [Kcal/mol] : 0.87018
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-28233.594 E(kin)=2797.256 temperature=100.863 |
| Etotal =-31030.850 grad(E)=17.627 E(BOND)=1913.512 E(ANGL)=1121.616 |
| E(DIHE)=3920.419 E(IMPR)=261.146 E(VDW )=2870.814 E(ELEC)=-41176.270 |
| E(HARM)=0.000 E(CDIH)=10.555 E(NCS )=0.000 E(NOE )=47.358 |
| 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 1198118 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1198613 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-28994.290 E(kin)=2805.800 temperature=101.171 |
| Etotal =-31800.091 grad(E)=15.855 E(BOND)=1787.951 E(ANGL)=929.862 |
| E(DIHE)=3920.738 E(IMPR)=228.608 E(VDW )=2816.059 E(ELEC)=-41540.557 |
| E(HARM)=0.000 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=46.904 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-28711.085 E(kin)=2865.512 temperature=103.324 |
| Etotal =-31576.597 grad(E)=16.338 E(BOND)=1799.076 E(ANGL)=959.144 |
| E(DIHE)=3928.546 E(IMPR)=245.000 E(VDW )=2781.853 E(ELEC)=-41347.542 |
| E(HARM)=0.000 E(CDIH)=10.547 E(NCS )=0.000 E(NOE )=46.779 |
| 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)=238.176 E(kin)=50.220 temperature=1.811 |
| Etotal =199.657 grad(E)=0.350 E(BOND)=29.707 E(ANGL)=46.919 |
| E(DIHE)=6.041 E(IMPR)=8.918 E(VDW )=34.128 E(ELEC)=119.982 |
| E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=1.304 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1198941 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1199929 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-29123.367 E(kin)=2788.680 temperature=100.554 |
| Etotal =-31912.047 grad(E)=15.959 E(BOND)=1790.332 E(ANGL)=894.455 |
| E(DIHE)=3932.386 E(IMPR)=234.472 E(VDW )=2985.670 E(ELEC)=-41802.408 |
| E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=46.100 |
| 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)=-29066.582 E(kin)=2789.229 temperature=100.573 |
| Etotal =-31855.811 grad(E)=15.873 E(BOND)=1767.548 E(ANGL)=911.504 |
| E(DIHE)=3919.691 E(IMPR)=232.602 E(VDW )=2933.276 E(ELEC)=-41678.231 |
| E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=48.827 |
| 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)=44.687 E(kin)=14.482 temperature=0.522 |
| Etotal =45.329 grad(E)=0.116 E(BOND)=25.705 E(ANGL)=13.685 |
| E(DIHE)=6.177 E(IMPR)=6.343 E(VDW )=46.390 E(ELEC)=94.639 |
| E(HARM)=0.000 E(CDIH)=1.033 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-28888.834 E(kin)=2827.370 temperature=101.949 |
| Etotal =-31716.204 grad(E)=16.105 E(BOND)=1783.312 E(ANGL)=935.324 |
| E(DIHE)=3924.119 E(IMPR)=238.801 E(VDW )=2857.564 E(ELEC)=-41512.886 |
| E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=47.803 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=246.895 E(kin)=53.110 temperature=1.915 |
| Etotal =201.119 grad(E)=0.349 E(BOND)=31.939 E(ANGL)=41.973 |
| E(DIHE)=7.545 E(IMPR)=9.915 E(VDW )=85.968 E(ELEC)=197.522 |
| E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=2.352 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1201276 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1202503 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-29165.879 E(kin)=2786.126 temperature=100.462 |
| Etotal =-31952.006 grad(E)=15.627 E(BOND)=1754.088 E(ANGL)=889.913 |
| E(DIHE)=3930.257 E(IMPR)=239.526 E(VDW )=2946.777 E(ELEC)=-41770.261 |
| E(HARM)=0.000 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=48.291 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-29148.794 E(kin)=2777.971 temperature=100.168 |
| Etotal =-31926.765 grad(E)=15.748 E(BOND)=1759.201 E(ANGL)=894.726 |
| E(DIHE)=3927.557 E(IMPR)=230.299 E(VDW )=2984.451 E(ELEC)=-41778.963 |
| E(HARM)=0.000 E(CDIH)=10.618 E(NCS )=0.000 E(NOE )=45.345 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.820 E(kin)=12.357 temperature=0.446 |
| Etotal =12.948 grad(E)=0.078 E(BOND)=23.981 E(ANGL)=9.238 |
| E(DIHE)=3.205 E(IMPR)=6.892 E(VDW )=18.115 E(ELEC)=20.421 |
| E(HARM)=0.000 E(CDIH)=1.369 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 150 steps -----------------------------
| E(kin)+E(total)=-28975.487 E(kin)=2810.904 temperature=101.355 |
| Etotal =-31786.391 grad(E)=15.986 E(BOND)=1775.275 E(ANGL)=921.792 |
| E(DIHE)=3925.265 E(IMPR)=235.967 E(VDW )=2899.860 E(ELEC)=-41601.579 |
| E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=46.984 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=235.947 E(kin)=49.735 temperature=1.793 |
| Etotal =192.027 grad(E)=0.334 E(BOND)=31.638 E(ANGL)=39.613 |
| E(DIHE)=6.633 E(IMPR)=9.871 E(VDW )=92.813 E(ELEC)=204.650 |
| E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=2.562 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1203863 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1204752 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-29096.198 E(kin)=2764.142 temperature=99.669 |
| Etotal =-31860.340 grad(E)=15.913 E(BOND)=1750.015 E(ANGL)=907.117 |
| E(DIHE)=3937.584 E(IMPR)=235.026 E(VDW )=2933.909 E(ELEC)=-41691.465 |
| E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=53.864 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-29128.736 E(kin)=2764.454 temperature=99.680 |
| Etotal =-31893.190 grad(E)=15.774 E(BOND)=1764.991 E(ANGL)=902.719 |
| E(DIHE)=3932.445 E(IMPR)=232.544 E(VDW )=2962.006 E(ELEC)=-41746.565 |
| E(HARM)=0.000 E(CDIH)=10.993 E(NCS )=0.000 E(NOE )=47.677 |
| 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 50 steps -----------------------
| E(kin)+E(total)=23.555 E(kin)=8.439 temperature=0.304 |
| Etotal =23.233 grad(E)=0.087 E(BOND)=23.381 E(ANGL)=11.600 |
| E(DIHE)=4.676 E(IMPR)=7.123 E(VDW )=22.577 E(ELEC)=22.925 |
| E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=2.467 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-29013.799 E(kin)=2799.291 temperature=100.936 |
| Etotal =-31813.091 grad(E)=15.933 E(BOND)=1772.704 E(ANGL)=917.023 |
| E(DIHE)=3927.060 E(IMPR)=235.111 E(VDW )=2915.397 E(ELEC)=-41637.825 |
| E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=47.157 |
| 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 200 steps -----------------------
| E(kin)+E(total)=215.164 E(kin)=47.724 temperature=1.721 |
| Etotal =173.001 grad(E)=0.307 E(BOND)=30.120 E(ANGL)=35.760 |
| E(DIHE)=6.938 E(IMPR)=9.379 E(VDW )=85.512 E(ELEC)=188.372 |
| E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=2.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.02925 -0.01120 0.00776
ang. mom. [amu A/ps] :-106003.59625 198591.25891 -83182.25104
kin. ener. [Kcal/mol] : 0.57901
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-29785.433 E(kin)=2074.907 temperature=74.817 |
| Etotal =-31860.340 grad(E)=15.913 E(BOND)=1750.015 E(ANGL)=907.117 |
| E(DIHE)=3937.584 E(IMPR)=235.026 E(VDW )=2933.909 E(ELEC)=-41691.465 |
| E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=53.864 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1205007 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-30539.948 E(kin)=2098.268 temperature=75.659 |
| Etotal =-32638.217 grad(E)=13.943 E(BOND)=1607.286 E(ANGL)=774.064 |
| E(DIHE)=3931.834 E(IMPR)=204.892 E(VDW )=3002.666 E(ELEC)=-42216.785 |
| E(HARM)=0.000 E(CDIH)=10.886 E(NCS )=0.000 E(NOE )=46.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-30257.347 E(kin)=2172.033 temperature=78.319 |
| Etotal =-32429.380 grad(E)=14.234 E(BOND)=1633.644 E(ANGL)=793.500 |
| E(DIHE)=3932.226 E(IMPR)=208.573 E(VDW )=2943.216 E(ELEC)=-41997.410 |
| E(HARM)=0.000 E(CDIH)=10.357 E(NCS )=0.000 E(NOE )=46.515 |
| 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)=232.326 E(kin)=50.237 temperature=1.811 |
| Etotal =194.294 grad(E)=0.451 E(BOND)=31.235 E(ANGL)=32.946 |
| E(DIHE)=4.505 E(IMPR)=8.107 E(VDW )=15.445 E(ELEC)=136.582 |
| E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=3.152 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1205390 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1205968 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-30647.442 E(kin)=2079.884 temperature=74.996 |
| Etotal =-32727.327 grad(E)=13.646 E(BOND)=1625.770 E(ANGL)=762.750 |
| E(DIHE)=3931.703 E(IMPR)=212.441 E(VDW )=3076.120 E(ELEC)=-42383.779 |
| E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=39.936 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-30609.226 E(kin)=2092.281 temperature=75.443 |
| Etotal =-32701.507 grad(E)=13.682 E(BOND)=1602.862 E(ANGL)=764.259 |
| E(DIHE)=3931.233 E(IMPR)=200.519 E(VDW )=3046.314 E(ELEC)=-42300.598 |
| E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=43.864 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.412 E(kin)=19.076 temperature=0.688 |
| Etotal =29.899 grad(E)=0.196 E(BOND)=19.012 E(ANGL)=12.805 |
| E(DIHE)=4.480 E(IMPR)=4.983 E(VDW )=16.203 E(ELEC)=34.953 |
| E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=2.309 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-30433.286 E(kin)=2132.157 temperature=76.881 |
| Etotal =-32565.443 grad(E)=13.958 E(BOND)=1618.253 E(ANGL)=778.879 |
| E(DIHE)=3931.730 E(IMPR)=204.546 E(VDW )=2994.765 E(ELEC)=-42149.004 |
| E(HARM)=0.000 E(CDIH)=10.198 E(NCS )=0.000 E(NOE )=45.190 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=241.609 E(kin)=55.081 temperature=1.986 |
| Etotal =194.513 grad(E)=0.444 E(BOND)=30.091 E(ANGL)=28.956 |
| E(DIHE)=4.519 E(IMPR)=7.842 E(VDW )=53.925 E(ELEC)=181.436 |
| E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=3.065 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1206674 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1207573 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-30659.524 E(kin)=2090.330 temperature=75.373 |
| Etotal =-32749.854 grad(E)=13.445 E(BOND)=1606.374 E(ANGL)=759.704 |
| E(DIHE)=3919.608 E(IMPR)=201.931 E(VDW )=3041.510 E(ELEC)=-42333.292 |
| E(HARM)=0.000 E(CDIH)=9.139 E(NCS )=0.000 E(NOE )=45.172 |
| 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)=-30664.805 E(kin)=2081.472 temperature=75.053 |
| Etotal =-32746.278 grad(E)=13.590 E(BOND)=1599.127 E(ANGL)=754.529 |
| E(DIHE)=3920.737 E(IMPR)=204.244 E(VDW )=3078.396 E(ELEC)=-42355.463 |
| E(HARM)=0.000 E(CDIH)=8.228 E(NCS )=0.000 E(NOE )=43.924 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=5.360 E(kin)=15.190 temperature=0.548 |
| Etotal =14.429 grad(E)=0.130 E(BOND)=16.006 E(ANGL)=12.037 |
| E(DIHE)=6.079 E(IMPR)=5.834 E(VDW )=14.860 E(ELEC)=21.285 |
| E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=1.638 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-30510.459 E(kin)=2115.262 temperature=76.272 |
| Etotal =-32625.721 grad(E)=13.835 E(BOND)=1611.878 E(ANGL)=770.763 |
| E(DIHE)=3928.066 E(IMPR)=204.446 E(VDW )=3022.642 E(ELEC)=-42217.823 |
| E(HARM)=0.000 E(CDIH)=9.541 E(NCS )=0.000 E(NOE )=44.768 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=225.472 E(kin)=51.676 temperature=1.863 |
| Etotal =180.444 grad(E)=0.409 E(BOND)=27.755 E(ANGL)=27.185 |
| E(DIHE)=7.265 E(IMPR)=7.236 E(VDW )=59.720 E(ELEC)=177.677 |
| E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=2.741 |
| 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 1208572 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1209467 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-30631.408 E(kin)=2070.964 temperature=74.674 |
| Etotal =-32702.373 grad(E)=13.681 E(BOND)=1600.168 E(ANGL)=783.467 |
| E(DIHE)=3920.837 E(IMPR)=200.466 E(VDW )=3034.523 E(ELEC)=-42296.903 |
| E(HARM)=0.000 E(CDIH)=10.357 E(NCS )=0.000 E(NOE )=44.712 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-30660.079 E(kin)=2076.291 temperature=74.867 |
| Etotal =-32736.370 grad(E)=13.606 E(BOND)=1598.546 E(ANGL)=762.627 |
| E(DIHE)=3922.995 E(IMPR)=199.976 E(VDW )=3030.486 E(ELEC)=-42304.015 |
| E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=43.639 |
| 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)=9.776 E(kin)=13.140 temperature=0.474 |
| Etotal =18.962 grad(E)=0.094 E(BOND)=11.585 E(ANGL)=12.594 |
| E(DIHE)=2.491 E(IMPR)=4.803 E(VDW )=7.779 E(ELEC)=13.255 |
| E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=1.327 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-30547.864 E(kin)=2105.520 temperature=75.920 |
| Etotal =-32653.384 grad(E)=13.778 E(BOND)=1608.545 E(ANGL)=768.729 |
| E(DIHE)=3926.798 E(IMPR)=203.328 E(VDW )=3024.603 E(ELEC)=-42239.371 |
| E(HARM)=0.000 E(CDIH)=9.500 E(NCS )=0.000 E(NOE )=44.485 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=205.790 E(kin)=48.278 temperature=1.741 |
| Etotal =163.724 grad(E)=0.371 E(BOND)=25.389 E(ANGL)=24.624 |
| E(DIHE)=6.780 E(IMPR)=6.984 E(VDW )=51.976 E(ELEC)=158.473 |
| E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=2.513 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : -0.00619 0.01602 -0.00173
ang. mom. [amu A/ps] : -49241.90768 169665.53064 -67410.88115
kin. ener. [Kcal/mol] : 0.16569
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-31306.055 E(kin)=1396.318 temperature=50.348 |
| Etotal =-32702.373 grad(E)=13.681 E(BOND)=1600.168 E(ANGL)=783.467 |
| E(DIHE)=3920.837 E(IMPR)=200.466 E(VDW )=3034.523 E(ELEC)=-42296.903 |
| E(HARM)=0.000 E(CDIH)=10.357 E(NCS )=0.000 E(NOE )=44.712 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1210487 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-32072.756 E(kin)=1409.183 temperature=50.812 |
| Etotal =-33481.939 grad(E)=11.069 E(BOND)=1464.468 E(ANGL)=621.179 |
| E(DIHE)=3909.100 E(IMPR)=173.475 E(VDW )=3088.238 E(ELEC)=-42787.200 |
| E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=40.405 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-31791.519 E(kin)=1479.644 temperature=53.353 |
| Etotal =-33271.163 grad(E)=11.660 E(BOND)=1468.774 E(ANGL)=655.203 |
| E(DIHE)=3915.716 E(IMPR)=176.508 E(VDW )=3012.961 E(ELEC)=-42548.728 |
| E(HARM)=0.000 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=40.727 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=238.254 E(kin)=52.144 temperature=1.880 |
| Etotal =197.788 grad(E)=0.533 E(BOND)=29.270 E(ANGL)=37.605 |
| E(DIHE)=3.808 E(IMPR)=7.275 E(VDW )=42.899 E(ELEC)=156.192 |
| E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=1.506 |
| 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 1211423 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-32169.747 E(kin)=1389.337 temperature=50.096 |
| Etotal =-33559.084 grad(E)=10.980 E(BOND)=1463.919 E(ANGL)=605.811 |
| E(DIHE)=3915.435 E(IMPR)=175.079 E(VDW )=3212.412 E(ELEC)=-42980.675 |
| E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=39.945 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-32123.222 E(kin)=1397.998 temperature=50.409 |
| Etotal =-33521.220 grad(E)=11.037 E(BOND)=1440.582 E(ANGL)=615.388 |
| E(DIHE)=3912.425 E(IMPR)=172.557 E(VDW )=3185.066 E(ELEC)=-42895.605 |
| E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=41.000 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.394 E(kin)=15.122 temperature=0.545 |
| Etotal =31.683 grad(E)=0.179 E(BOND)=17.085 E(ANGL)=10.189 |
| E(DIHE)=2.945 E(IMPR)=5.116 E(VDW )=41.975 E(ELEC)=71.547 |
| E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.382 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-31957.371 E(kin)=1438.821 temperature=51.881 |
| Etotal =-33396.192 grad(E)=11.348 E(BOND)=1454.678 E(ANGL)=635.295 |
| E(DIHE)=3914.071 E(IMPR)=174.532 E(VDW )=3099.014 E(ELEC)=-42722.167 |
| E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=40.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=237.260 E(kin)=56.039 temperature=2.021 |
| Etotal =188.929 grad(E)=0.505 E(BOND)=27.803 E(ANGL)=33.989 |
| E(DIHE)=3.781 E(IMPR)=6.592 E(VDW )=95.949 E(ELEC)=211.750 |
| E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=1.452 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1212700 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1213997 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-32187.230 E(kin)=1396.739 temperature=50.363 |
| Etotal =-33583.969 grad(E)=10.833 E(BOND)=1430.547 E(ANGL)=592.999 |
| E(DIHE)=3921.782 E(IMPR)=167.402 E(VDW )=3186.635 E(ELEC)=-42932.130 |
| E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=40.758 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-32185.542 E(kin)=1388.900 temperature=50.081 |
| Etotal =-33574.442 grad(E)=10.918 E(BOND)=1430.604 E(ANGL)=608.595 |
| E(DIHE)=3918.866 E(IMPR)=166.083 E(VDW )=3201.353 E(ELEC)=-42950.306 |
| E(HARM)=0.000 E(CDIH)=8.297 E(NCS )=0.000 E(NOE )=42.065 |
| 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)=5.991 E(kin)=9.889 temperature=0.357 |
| Etotal =9.623 grad(E)=0.086 E(BOND)=14.308 E(ANGL)=8.216 |
| E(DIHE)=2.518 E(IMPR)=3.888 E(VDW )=12.412 E(ELEC)=14.179 |
| E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=1.798 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-32033.428 E(kin)=1422.181 temperature=51.281 |
| Etotal =-33455.609 grad(E)=11.205 E(BOND)=1446.653 E(ANGL)=626.395 |
| E(DIHE)=3915.669 E(IMPR)=171.716 E(VDW )=3133.127 E(ELEC)=-42798.213 |
| E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=41.264 |
| 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 150 steps -----------------------
| E(kin)+E(total)=221.607 E(kin)=51.769 temperature=1.867 |
| Etotal =175.749 grad(E)=0.462 E(BOND)=26.690 E(ANGL)=30.840 |
| E(DIHE)=4.093 E(IMPR)=7.062 E(VDW )=92.283 E(ELEC)=203.778 |
| E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=1.674 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1215751 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-32144.760 E(kin)=1369.038 temperature=49.365 |
| Etotal =-33513.798 grad(E)=11.086 E(BOND)=1431.988 E(ANGL)=619.727 |
| E(DIHE)=3918.580 E(IMPR)=170.495 E(VDW )=3159.752 E(ELEC)=-42868.544 |
| E(HARM)=0.000 E(CDIH)=7.503 E(NCS )=0.000 E(NOE )=46.702 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-32167.921 E(kin)=1380.959 temperature=49.794 |
| Etotal =-33548.879 grad(E)=10.947 E(BOND)=1430.189 E(ANGL)=605.909 |
| E(DIHE)=3920.241 E(IMPR)=166.605 E(VDW )=3148.360 E(ELEC)=-42870.742 |
| E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=42.854 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.343 E(kin)=7.056 temperature=0.254 |
| Etotal =14.724 grad(E)=0.066 E(BOND)=11.386 E(ANGL)=8.445 |
| E(DIHE)=2.766 E(IMPR)=2.338 E(VDW )=10.525 E(ELEC)=23.954 |
| E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=1.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-32067.051 E(kin)=1411.875 temperature=50.909 |
| Etotal =-33478.926 grad(E)=11.140 E(BOND)=1442.537 E(ANGL)=621.274 |
| E(DIHE)=3916.812 E(IMPR)=170.438 E(VDW )=3136.935 E(ELEC)=-42816.345 |
| E(HARM)=0.000 E(CDIH)=7.762 E(NCS )=0.000 E(NOE )=41.661 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=200.653 E(kin)=48.384 temperature=1.745 |
| Etotal =157.642 grad(E)=0.417 E(BOND)=24.850 E(ANGL)=28.458 |
| E(DIHE)=4.289 E(IMPR)=6.608 E(VDW )=80.364 E(ELEC)=179.649 |
| E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=1.876 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
SELRPN: 1413 atoms have been selected out of 9304
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
SELRPN: 9304 atoms have been selected out of 9304
PARRDR> !VAL: stereo CB
PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
SELRPN: 15 atoms have been selected out of 9304
PARRDR> !THR: stereo CB
PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
SELRPN: 6 atoms have been selected out of 9304
PARRDR> !LEU: stereo CG
PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
SELRPN: 12 atoms have been selected out of 9304
PARRDR> !ILE: chirality CB
PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
SELRPN: 8 atoms have been selected out of 9304
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 161 atoms have been selected out of 9304
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
SELRPN: 173 atoms have been selected out of 9304
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9304 atoms have been selected out of 9304
X-PLOR> dynamics verlet
DYNAmics> !was a time step of 0.004
DYNAmics> nstep=$mdsteps.cool timest=0.004{ps}
DYNAmics> tbath=$bath tcoupling = true
DYNAmics> iasvel=current
DYNAmics> nprint=50
DYNAmics> end
DYNAMC: number of degrees of freedom= 27912
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00014 -0.00834 0.01013
ang. mom. [amu A/ps] : 55428.61001 -25943.30762 -40522.93666
kin. ener. [Kcal/mol] : 0.09572
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-32831.092 E(kin)=682.706 temperature=24.617 |
| Etotal =-33513.798 grad(E)=11.086 E(BOND)=1431.988 E(ANGL)=619.727 |
| E(DIHE)=3918.580 E(IMPR)=170.495 E(VDW )=3159.752 E(ELEC)=-42868.544 |
| E(HARM)=0.000 E(CDIH)=7.503 E(NCS )=0.000 E(NOE )=46.702 |
| 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 1216443 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-33565.608 E(kin)=716.531 temperature=25.837 |
| Etotal =-34282.139 grad(E)=7.743 E(BOND)=1282.850 E(ANGL)=474.969 |
| E(DIHE)=3905.769 E(IMPR)=139.946 E(VDW )=3231.391 E(ELEC)=-43362.885 |
| E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=38.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-33297.603 E(kin)=783.095 temperature=28.237 |
| Etotal =-34080.699 grad(E)=8.437 E(BOND)=1300.001 E(ANGL)=498.020 |
| E(DIHE)=3912.107 E(IMPR)=142.790 E(VDW )=3163.261 E(ELEC)=-43145.538 |
| E(HARM)=0.000 E(CDIH)=7.348 E(NCS )=0.000 E(NOE )=41.312 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=227.296 E(kin)=51.327 temperature=1.851 |
| Etotal =187.550 grad(E)=0.700 E(BOND)=29.478 E(ANGL)=30.743 |
| E(DIHE)=4.524 E(IMPR)=6.488 E(VDW )=31.287 E(ELEC)=145.921 |
| E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=1.963 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1217131 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-33663.050 E(kin)=697.229 temperature=25.141 |
| Etotal =-34360.279 grad(E)=7.387 E(BOND)=1294.425 E(ANGL)=457.505 |
| E(DIHE)=3904.132 E(IMPR)=138.786 E(VDW )=3345.586 E(ELEC)=-43543.599 |
| E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=36.364 |
| 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)=-33627.059 E(kin)=704.586 temperature=25.406 |
| Etotal =-34331.645 grad(E)=7.602 E(BOND)=1270.913 E(ANGL)=467.797 |
| E(DIHE)=3905.574 E(IMPR)=135.393 E(VDW )=3301.022 E(ELEC)=-43458.876 |
| E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=39.699 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.780 E(kin)=14.442 temperature=0.521 |
| Etotal =27.762 grad(E)=0.265 E(BOND)=12.750 E(ANGL)=9.441 |
| E(DIHE)=1.883 E(IMPR)=2.403 E(VDW )=25.687 E(ELEC)=45.980 |
| E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=1.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-33462.331 E(kin)=743.841 temperature=26.821 |
| Etotal =-34206.172 grad(E)=8.019 E(BOND)=1285.457 E(ANGL)=482.909 |
| E(DIHE)=3908.841 E(IMPR)=139.092 E(VDW )=3232.141 E(ELEC)=-43302.207 |
| E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=40.505 |
| 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 100 steps -----------------------
| E(kin)+E(total)=231.044 E(kin)=54.428 temperature=1.963 |
| Etotal =183.620 grad(E)=0.674 E(BOND)=26.968 E(ANGL)=27.304 |
| E(DIHE)=4.762 E(IMPR)=6.133 E(VDW )=74.591 E(ELEC)=190.391 |
| E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=1.891 |
| 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 1218426 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-33647.673 E(kin)=702.002 temperature=25.313 |
| Etotal =-34349.675 grad(E)=7.458 E(BOND)=1281.032 E(ANGL)=460.114 |
| E(DIHE)=3902.536 E(IMPR)=141.929 E(VDW )=3279.832 E(ELEC)=-43461.762 |
| E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=39.342 |
| 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)=-33661.750 E(kin)=691.635 temperature=24.939 |
| Etotal =-34353.385 grad(E)=7.514 E(BOND)=1271.309 E(ANGL)=466.353 |
| E(DIHE)=3901.838 E(IMPR)=137.719 E(VDW )=3328.982 E(ELEC)=-43505.455 |
| E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=39.122 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.357 E(kin)=9.873 temperature=0.356 |
| Etotal =12.400 grad(E)=0.155 E(BOND)=11.464 E(ANGL)=5.616 |
| E(DIHE)=1.790 E(IMPR)=4.065 E(VDW )=25.172 E(ELEC)=31.697 |
| E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=1.754 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-33528.804 E(kin)=726.439 temperature=26.194 |
| Etotal =-34255.243 grad(E)=7.851 E(BOND)=1280.741 E(ANGL)=477.390 |
| E(DIHE)=3906.506 E(IMPR)=138.634 E(VDW )=3264.422 E(ELEC)=-43369.957 |
| E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=40.044 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=210.804 E(kin)=51.119 temperature=1.843 |
| Etotal =165.363 grad(E)=0.607 E(BOND)=23.941 E(ANGL)=23.841 |
| E(DIHE)=5.204 E(IMPR)=5.568 E(VDW )=77.488 E(ELEC)=183.523 |
| E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=1.958 |
| 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 1219056 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1219818 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-33615.836 E(kin)=676.995 temperature=24.411 |
| Etotal =-34292.831 grad(E)=7.831 E(BOND)=1282.019 E(ANGL)=481.633 |
| E(DIHE)=3911.438 E(IMPR)=135.756 E(VDW )=3228.292 E(ELEC)=-43380.631 |
| E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=41.675 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-33637.001 E(kin)=689.177 temperature=24.850 |
| Etotal =-34326.178 grad(E)=7.577 E(BOND)=1271.342 E(ANGL)=471.758 |
| E(DIHE)=3908.289 E(IMPR)=137.430 E(VDW )=3249.187 E(ELEC)=-43409.387 |
| E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=38.945 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.854 E(kin)=6.541 temperature=0.236 |
| Etotal =12.822 grad(E)=0.107 E(BOND)=9.470 E(ANGL)=6.321 |
| E(DIHE)=1.783 E(IMPR)=2.313 E(VDW )=21.163 E(ELEC)=28.291 |
| E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=1.071 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-33555.853 E(kin)=717.124 temperature=25.858 |
| Etotal =-34272.977 grad(E)=7.782 E(BOND)=1278.392 E(ANGL)=475.982 |
| E(DIHE)=3906.952 E(IMPR)=138.333 E(VDW )=3260.613 E(ELEC)=-43379.814 |
| E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=39.770 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=188.529 E(kin)=47.232 temperature=1.703 |
| Etotal =146.606 grad(E)=0.541 E(BOND)=21.653 E(ANGL)=21.030 |
| E(DIHE)=4.658 E(IMPR)=4.986 E(VDW )=68.256 E(ELEC)=160.475 |
| E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=1.841 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 3.50325 -0.17712 -12.57564
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
DCNTRL: current coordinates 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= 27912
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-34292.831 grad(E)=7.831 E(BOND)=1282.019 E(ANGL)=481.633 |
| E(DIHE)=3911.438 E(IMPR)=135.756 E(VDW )=3228.292 E(ELEC)=-43380.631 |
| E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=41.675 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-34300.586 grad(E)=7.679 E(BOND)=1278.517 E(ANGL)=478.324 |
| E(DIHE)=3911.397 E(IMPR)=135.146 E(VDW )=3228.150 E(ELEC)=-43380.749 |
| E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=41.668 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0000 -----------------------
| Etotal =-34363.519 grad(E)=6.370 E(BOND)=1249.479 E(ANGL)=451.834 |
| E(DIHE)=3911.048 E(IMPR)=130.642 E(VDW )=3226.929 E(ELEC)=-43381.818 |
| E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=41.604 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0002 -----------------------
| Etotal =-34493.944 grad(E)=4.603 E(BOND)=1173.582 E(ANGL)=406.362 |
| E(DIHE)=3909.905 E(IMPR)=132.776 E(VDW )=3222.514 E(ELEC)=-43386.731 |
| E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=41.334 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0002 -----------------------
| Etotal =-34522.677 grad(E)=7.030 E(BOND)=1137.544 E(ANGL)=397.229 |
| E(DIHE)=3909.602 E(IMPR)=155.709 E(VDW )=3218.474 E(ELEC)=-43388.806 |
| E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=41.176 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= -0.0001 -----------------------
| Etotal =-34537.725 grad(E)=4.096 E(BOND)=1146.654 E(ANGL)=399.343 |
| E(DIHE)=3909.670 E(IMPR)=127.196 E(VDW )=3219.877 E(ELEC)=-43388.039 |
| E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=41.231 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0001 -----------------------
| Etotal =-34586.690 grad(E)=2.307 E(BOND)=1125.322 E(ANGL)=385.373 |
| E(DIHE)=3909.355 E(IMPR)=119.286 E(VDW )=3216.288 E(ELEC)=-43389.922 |
| E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=41.139 |
| 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= 8 ------ stepsize= 0.0001 -----------------------
| Etotal =-34596.687 grad(E)=2.675 E(BOND)=1121.887 E(ANGL)=380.700 |
| E(DIHE)=3909.226 E(IMPR)=121.006 E(VDW )=3214.032 E(ELEC)=-43391.253 |
| E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=41.087 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0003 -----------------------
| Etotal =-34612.619 grad(E)=3.733 E(BOND)=1115.379 E(ANGL)=375.322 |
| E(DIHE)=3909.326 E(IMPR)=125.295 E(VDW )=3210.167 E(ELEC)=-43395.381 |
| E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=40.968 |
| 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= 10 ------ stepsize= -0.0001 -----------------------
| Etotal =-34615.086 grad(E)=2.638 E(BOND)=1116.194 E(ANGL)=376.116 |
| E(DIHE)=3909.281 E(IMPR)=119.058 E(VDW )=3211.162 E(ELEC)=-43394.272 |
| E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=40.997 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0002 -----------------------
| Etotal =-34637.593 grad(E)=2.261 E(BOND)=1109.786 E(ANGL)=370.993 |
| E(DIHE)=3909.417 E(IMPR)=117.039 E(VDW )=3207.254 E(ELEC)=-43399.021 |
| E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=40.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0001 -----------------------
| Etotal =-34639.190 grad(E)=2.903 E(BOND)=1109.179 E(ANGL)=370.109 |
| E(DIHE)=3909.489 E(IMPR)=119.890 E(VDW )=3205.980 E(ELEC)=-43400.664 |
| E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=40.772 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0002 -----------------------
| Etotal =-34665.260 grad(E)=2.551 E(BOND)=1106.835 E(ANGL)=365.492 |
| E(DIHE)=3909.167 E(IMPR)=117.029 E(VDW )=3200.229 E(ELEC)=-43410.398 |
| E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=40.458 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0000 -----------------------
| Etotal =-34665.434 grad(E)=2.766 E(BOND)=1107.133 E(ANGL)=365.387 |
| E(DIHE)=3909.148 E(IMPR)=118.041 E(VDW )=3199.762 E(ELEC)=-43411.258 |
| E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=40.433 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0002 -----------------------
| Etotal =-34683.842 grad(E)=2.992 E(BOND)=1108.126 E(ANGL)=362.793 |
| E(DIHE)=3908.721 E(IMPR)=120.952 E(VDW )=3194.272 E(ELEC)=-43424.821 |
| E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=40.086 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0000 -----------------------
| Etotal =-34684.844 grad(E)=2.383 E(BOND)=1107.094 E(ANGL)=362.734 |
| E(DIHE)=3908.784 E(IMPR)=117.526 E(VDW )=3195.204 E(ELEC)=-43422.321 |
| E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=40.146 |
| 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= 17 ------ stepsize= 0.0002 -----------------------
| Etotal =-34706.594 grad(E)=1.722 E(BOND)=1106.682 E(ANGL)=359.223 |
| E(DIHE)=3908.598 E(IMPR)=114.050 E(VDW )=3191.611 E(ELEC)=-43432.737 |
| E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=39.924 |
| 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= 18 ------ stepsize= 0.0002 -----------------------
| Etotal =-34714.205 grad(E)=2.490 E(BOND)=1111.202 E(ANGL)=358.526 |
| E(DIHE)=3908.484 E(IMPR)=116.727 E(VDW )=3188.416 E(ELEC)=-43443.467 |
| E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=39.723 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0003 -----------------------
| Etotal =-34746.331 grad(E)=2.384 E(BOND)=1112.972 E(ANGL)=356.524 |
| E(DIHE)=3907.831 E(IMPR)=117.785 E(VDW )=3183.232 E(ELEC)=-43469.671 |
| E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=39.307 |
| 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= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =-34746.617 grad(E)=2.618 E(BOND)=1114.070 E(ANGL)=357.052 |
| E(DIHE)=3907.779 E(IMPR)=119.089 E(VDW )=3182.834 E(ELEC)=-43472.372 |
| E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=39.270 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0003 -----------------------
| Etotal =-34750.881 grad(E)=5.198 E(BOND)=1123.190 E(ANGL)=359.291 |
| E(DIHE)=3907.548 E(IMPR)=136.973 E(VDW )=3180.269 E(ELEC)=-43502.328 |
| E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=38.912 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= -0.0002 -----------------------
| Etotal =-34763.960 grad(E)=2.504 E(BOND)=1115.941 E(ANGL)=356.927 |
| E(DIHE)=3907.612 E(IMPR)=118.473 E(VDW )=3181.049 E(ELEC)=-43488.449 |
| E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=39.065 |
| 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= 23 ------ stepsize= 0.0002 -----------------------
| Etotal =-34780.649 grad(E)=1.740 E(BOND)=1118.454 E(ANGL)=355.044 |
| E(DIHE)=3907.468 E(IMPR)=115.887 E(VDW )=3180.385 E(ELEC)=-43502.189 |
| E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=38.900 |
| 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= 24 ------ stepsize= 0.0000 -----------------------
| Etotal =-34780.694 grad(E)=1.830 E(BOND)=1118.846 E(ANGL)=355.062 |
| E(DIHE)=3907.463 E(IMPR)=116.197 E(VDW )=3180.374 E(ELEC)=-43502.935 |
| E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=38.891 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0002 -----------------------
| Etotal =-34790.468 grad(E)=1.714 E(BOND)=1118.705 E(ANGL)=353.401 |
| E(DIHE)=3907.107 E(IMPR)=115.071 E(VDW )=3180.121 E(ELEC)=-43509.083 |
| E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=38.776 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0000 -----------------------
| Etotal =-34790.554 grad(E)=1.881 E(BOND)=1118.874 E(ANGL)=353.344 |
| E(DIHE)=3907.074 E(IMPR)=115.554 E(VDW )=3180.113 E(ELEC)=-43509.716 |
| E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=38.764 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0002 -----------------------
| Etotal =-34801.215 grad(E)=1.786 E(BOND)=1117.415 E(ANGL)=352.063 |
| E(DIHE)=3906.633 E(IMPR)=114.812 E(VDW )=3179.818 E(ELEC)=-43515.927 |
| E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=38.574 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0000 -----------------------
| Etotal =-34801.286 grad(E)=1.937 E(BOND)=1117.456 E(ANGL)=352.057 |
| E(DIHE)=3906.597 E(IMPR)=115.311 E(VDW )=3179.812 E(ELEC)=-43516.474 |
| E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=38.558 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0002 -----------------------
| Etotal =-34815.321 grad(E)=1.557 E(BOND)=1114.483 E(ANGL)=351.231 |
| E(DIHE)=3906.237 E(IMPR)=113.393 E(VDW )=3179.593 E(ELEC)=-43523.917 |
| E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=38.277 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0001 -----------------------
| Etotal =-34816.790 grad(E)=2.078 E(BOND)=1114.336 E(ANGL)=351.731 |
| E(DIHE)=3906.102 E(IMPR)=115.024 E(VDW )=3179.669 E(ELEC)=-43527.209 |
| E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=38.160 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0003 -----------------------
| Etotal =-34826.567 grad(E)=2.634 E(BOND)=1111.766 E(ANGL)=352.780 |
| E(DIHE)=3905.804 E(IMPR)=118.353 E(VDW )=3180.330 E(ELEC)=-43538.886 |
| E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=37.767 |
| 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= 32 ------ stepsize= -0.0001 -----------------------
| Etotal =-34828.112 grad(E)=1.840 E(BOND)=1111.698 E(ANGL)=352.030 |
| E(DIHE)=3905.870 E(IMPR)=114.667 E(VDW )=3180.035 E(ELEC)=-43535.749 |
| E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=37.868 |
| 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= 33 ------ stepsize= 0.0002 -----------------------
| Etotal =-34839.147 grad(E)=1.091 E(BOND)=1109.355 E(ANGL)=351.747 |
| E(DIHE)=3905.767 E(IMPR)=112.252 E(VDW )=3180.820 E(ELEC)=-43542.306 |
| E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=37.659 |
| 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= 34 ------ stepsize= 0.0001 -----------------------
| Etotal =-34839.837 grad(E)=1.314 E(BOND)=1109.562 E(ANGL)=352.160 |
| E(DIHE)=3905.751 E(IMPR)=112.724 E(VDW )=3181.158 E(ELEC)=-43544.395 |
| E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=37.596 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0002 -----------------------
| Etotal =-34848.067 grad(E)=1.045 E(BOND)=1107.644 E(ANGL)=350.628 |
| E(DIHE)=3905.434 E(IMPR)=111.491 E(VDW )=3182.090 E(ELEC)=-43548.246 |
| E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=37.478 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0001 -----------------------
| Etotal =-34849.417 grad(E)=1.474 E(BOND)=1107.569 E(ANGL)=350.468 |
| E(DIHE)=3905.267 E(IMPR)=112.306 E(VDW )=3182.749 E(ELEC)=-43550.544 |
| E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=37.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0003 -----------------------
| Etotal =-34856.946 grad(E)=2.370 E(BOND)=1107.703 E(ANGL)=348.658 |
| E(DIHE)=3905.286 E(IMPR)=114.579 E(VDW )=3184.519 E(ELEC)=-43560.308 |
| E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=37.252 |
| 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= 38 ------ stepsize= -0.0001 -----------------------
| Etotal =-34857.308 grad(E)=1.934 E(BOND)=1107.390 E(ANGL)=348.764 |
| E(DIHE)=3905.276 E(IMPR)=113.051 E(VDW )=3184.166 E(ELEC)=-43558.593 |
| E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=37.278 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0002 -----------------------
| Etotal =-34867.187 grad(E)=1.182 E(BOND)=1109.361 E(ANGL)=348.132 |
| E(DIHE)=3905.092 E(IMPR)=110.806 E(VDW )=3185.846 E(ELEC)=-43569.045 |
| E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=37.147 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-34867.858 grad(E)=1.440 E(BOND)=1110.716 E(ANGL)=348.381 |
| E(DIHE)=3905.044 E(IMPR)=111.411 E(VDW )=3186.504 E(ELEC)=-43572.550 |
| E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=37.108 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 41 ------ stepsize= 0.0002 -----------------------
| Etotal =-34875.870 grad(E)=1.257 E(BOND)=1111.969 E(ANGL)=348.123 |
| E(DIHE)=3904.747 E(IMPR)=110.827 E(VDW )=3188.280 E(ELEC)=-43582.399 |
| E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=36.996 |
| 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= 42 ------ stepsize= 0.0001 -----------------------
| Etotal =-34877.144 grad(E)=1.806 E(BOND)=1113.593 E(ANGL)=348.524 |
| E(DIHE)=3904.592 E(IMPR)=112.303 E(VDW )=3189.439 E(ELEC)=-43588.169 |
| E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=36.937 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 43 ------ stepsize= 0.0002 -----------------------
| Etotal =-34883.413 grad(E)=2.011 E(BOND)=1117.757 E(ANGL)=349.398 |
| E(DIHE)=3904.500 E(IMPR)=112.835 E(VDW )=3192.905 E(ELEC)=-43603.247 |
| E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=36.810 |
| 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= 44 ------ stepsize= -0.0001 -----------------------
| Etotal =-34884.154 grad(E)=1.452 E(BOND)=1116.309 E(ANGL)=348.931 |
| E(DIHE)=3904.515 E(IMPR)=111.197 E(VDW )=3191.995 E(ELEC)=-43599.562 |
| E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=36.837 |
| 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= 45 ------ stepsize= 0.0002 -----------------------
| Etotal =-34890.679 grad(E)=0.996 E(BOND)=1116.136 E(ANGL)=347.688 |
| E(DIHE)=3904.534 E(IMPR)=110.311 E(VDW )=3193.776 E(ELEC)=-43605.450 |
| E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=36.805 |
| 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= 46 ------ stepsize= 0.0001 -----------------------
| Etotal =-34892.247 grad(E)=1.364 E(BOND)=1116.988 E(ANGL)=347.292 |
| E(DIHE)=3904.573 E(IMPR)=111.417 E(VDW )=3195.291 E(ELEC)=-43610.052 |
| E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=36.785 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 47 ------ stepsize= 0.0003 -----------------------
| Etotal =-34898.420 grad(E)=1.528 E(BOND)=1117.163 E(ANGL)=345.682 |
| E(DIHE)=3904.400 E(IMPR)=111.508 E(VDW )=3198.879 E(ELEC)=-43618.341 |
| E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=36.783 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 48 ------ stepsize= 0.0000 -----------------------
| Etotal =-34898.535 grad(E)=1.336 E(BOND)=1116.939 E(ANGL)=345.754 |
| E(DIHE)=3904.416 E(IMPR)=111.002 E(VDW )=3198.428 E(ELEC)=-43617.356 |
| E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=36.783 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 49 ------ stepsize= 0.0002 -----------------------
| Etotal =-34903.743 grad(E)=1.352 E(BOND)=1116.852 E(ANGL)=345.365 |
| E(DIHE)=3904.326 E(IMPR)=111.554 E(VDW )=3201.631 E(ELEC)=-43625.953 |
| E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=36.817 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =-34903.841 grad(E)=1.179 E(BOND)=1116.714 E(ANGL)=345.312 |
| E(DIHE)=3904.333 E(IMPR)=111.042 E(VDW )=3201.231 E(ELEC)=-43624.928 |
| E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=36.812 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 51 ------ stepsize= 0.0002 -----------------------
| Etotal =-34909.343 grad(E)=0.957 E(BOND)=1116.015 E(ANGL)=345.577 |
| E(DIHE)=3904.347 E(IMPR)=110.441 E(VDW )=3203.427 E(ELEC)=-43631.710 |
| E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=36.856 |
| 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= 52 ------ stepsize= 0.0001 -----------------------
| Etotal =-34910.009 grad(E)=1.304 E(BOND)=1116.236 E(ANGL)=346.096 |
| E(DIHE)=3904.370 E(IMPR)=111.121 E(VDW )=3204.559 E(ELEC)=-43635.019 |
| E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=36.880 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 53 ------ stepsize= 0.0003 -----------------------
| Etotal =-34914.024 grad(E)=1.927 E(BOND)=1115.076 E(ANGL)=345.975 |
| E(DIHE)=3904.524 E(IMPR)=112.922 E(VDW )=3208.196 E(ELEC)=-43643.348 |
| E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=36.942 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 54 ------ stepsize= -0.0001 -----------------------
| Etotal =-34914.581 grad(E)=1.388 E(BOND)=1115.123 E(ANGL)=345.838 |
| E(DIHE)=3904.479 E(IMPR)=111.332 E(VDW )=3207.220 E(ELEC)=-43641.198 |
| E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=36.925 |
| 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= 55 ------ stepsize= 0.0002 -----------------------
| Etotal =-34920.419 grad(E)=0.912 E(BOND)=1113.467 E(ANGL)=344.696 |
| E(DIHE)=3904.664 E(IMPR)=110.444 E(VDW )=3210.122 E(ELEC)=-43646.382 |
| E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=36.937 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 56 ------ stepsize= 0.0001 -----------------------
| Etotal =-34920.904 grad(E)=1.143 E(BOND)=1113.351 E(ANGL)=344.591 |
| E(DIHE)=3904.746 E(IMPR)=110.915 E(VDW )=3211.289 E(ELEC)=-43648.360 |
| E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=36.945 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 57 ------ stepsize= 0.0002 -----------------------
| Etotal =-34924.461 grad(E)=1.389 E(BOND)=1111.995 E(ANGL)=343.436 |
| E(DIHE)=3904.601 E(IMPR)=111.683 E(VDW )=3214.482 E(ELEC)=-43653.217 |
| E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=36.901 |
| 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= 58 ------ stepsize= 0.0000 -----------------------
| Etotal =-34924.568 grad(E)=1.174 E(BOND)=1112.072 E(ANGL)=343.533 |
| E(DIHE)=3904.620 E(IMPR)=111.155 E(VDW )=3214.004 E(ELEC)=-43652.510 |
| E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=36.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 59 ------ stepsize= 0.0002 -----------------------
| Etotal =-34928.370 grad(E)=0.890 E(BOND)=1111.731 E(ANGL)=342.745 |
| E(DIHE)=3904.203 E(IMPR)=110.772 E(VDW )=3216.923 E(ELEC)=-43657.314 |
| E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=36.853 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 60 ------ stepsize= 0.0000 -----------------------
| Etotal =-34928.376 grad(E)=0.924 E(BOND)=1111.755 E(ANGL)=342.739 |
| E(DIHE)=3904.187 E(IMPR)=110.832 E(VDW )=3217.040 E(ELEC)=-43657.502 |
| E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=36.852 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 61 ------ stepsize= 0.0002 -----------------------
| Etotal =-34931.789 grad(E)=0.685 E(BOND)=1112.424 E(ANGL)=342.807 |
| E(DIHE)=3903.976 E(IMPR)=110.048 E(VDW )=3218.960 E(ELEC)=-43662.455 |
| E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=36.825 |
| 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= 62 ------ stepsize= 0.0002 -----------------------
| Etotal =-34932.642 grad(E)=0.988 E(BOND)=1113.476 E(ANGL)=343.200 |
| E(DIHE)=3903.820 E(IMPR)=110.392 E(VDW )=3220.563 E(ELEC)=-43666.458 |
| E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=36.807 |
| 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= 63 ------ stepsize= 0.0003 -----------------------
| Etotal =-34937.073 grad(E)=1.104 E(BOND)=1115.495 E(ANGL)=343.612 |
| E(DIHE)=3903.788 E(IMPR)=110.152 E(VDW )=3224.022 E(ELEC)=-43676.363 |
| E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=36.765 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 64 ------ stepsize= 0.0000 -----------------------
| Etotal =-34937.080 grad(E)=1.148 E(BOND)=1115.619 E(ANGL)=343.659 |
| E(DIHE)=3903.787 E(IMPR)=110.232 E(VDW )=3224.166 E(ELEC)=-43676.759 |
| E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=36.764 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 65 ------ stepsize= 0.0002 -----------------------
| Etotal =-34940.298 grad(E)=1.355 E(BOND)=1117.404 E(ANGL)=343.575 |
| E(DIHE)=3903.867 E(IMPR)=110.524 E(VDW )=3227.811 E(ELEC)=-43685.742 |
| E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=36.747 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 66 ------ stepsize= -0.0001 -----------------------
| Etotal =-34940.561 grad(E)=1.033 E(BOND)=1116.850 E(ANGL)=343.482 |
| E(DIHE)=3903.845 E(IMPR)=109.818 E(VDW )=3227.002 E(ELEC)=-43683.808 |
| E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=36.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 67 ------ stepsize= 0.0002 -----------------------
| Etotal =-34944.277 grad(E)=0.735 E(BOND)=1117.119 E(ANGL)=342.923 |
| E(DIHE)=3903.704 E(IMPR)=109.124 E(VDW )=3229.368 E(ELEC)=-43688.883 |
| E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=36.757 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 68 ------ stepsize= 0.0001 -----------------------
| Etotal =-34944.692 grad(E)=0.964 E(BOND)=1117.645 E(ANGL)=342.924 |
| E(DIHE)=3903.646 E(IMPR)=109.380 E(VDW )=3230.506 E(ELEC)=-43691.234 |
| E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=36.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 69 ------ stepsize= 0.0003 -----------------------
| Etotal =-34947.142 grad(E)=1.392 E(BOND)=1118.871 E(ANGL)=342.884 |
| E(DIHE)=3903.104 E(IMPR)=110.759 E(VDW )=3233.762 E(ELEC)=-43698.950 |
| E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=36.782 |
| 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= 70 ------ stepsize= -0.0001 -----------------------
| Etotal =-34947.418 grad(E)=1.030 E(BOND)=1118.428 E(ANGL)=342.797 |
| E(DIHE)=3903.231 E(IMPR)=109.832 E(VDW )=3232.957 E(ELEC)=-43697.092 |
| E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=36.777 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 71 ------ stepsize= 0.0002 -----------------------
| Etotal =-34950.922 grad(E)=0.727 E(BOND)=1119.509 E(ANGL)=342.882 |
| E(DIHE)=3903.050 E(IMPR)=109.481 E(VDW )=3235.576 E(ELEC)=-43703.781 |
| E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=36.780 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 72 ------ stepsize= 0.0001 -----------------------
| Etotal =-34951.234 grad(E)=0.930 E(BOND)=1120.267 E(ANGL)=343.120 |
| E(DIHE)=3902.984 E(IMPR)=109.840 E(VDW )=3236.658 E(ELEC)=-43706.452 |
| E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=36.784 |
| 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= 73 ------ stepsize= 0.0003 -----------------------
| Etotal =-34953.597 grad(E)=1.358 E(BOND)=1120.608 E(ANGL)=343.121 |
| E(DIHE)=3902.952 E(IMPR)=110.758 E(VDW )=3239.852 E(ELEC)=-43713.321 |
| E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=36.778 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 74 ------ stepsize= 0.0000 -----------------------
| Etotal =-34953.742 grad(E)=1.080 E(BOND)=1120.444 E(ANGL)=343.055 |
| E(DIHE)=3902.956 E(IMPR)=110.161 E(VDW )=3239.221 E(ELEC)=-43711.993 |
| E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=36.779 |
| 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= 75 ------ stepsize= 0.0002 -----------------------
| Etotal =-34956.874 grad(E)=0.656 E(BOND)=1119.872 E(ANGL)=342.972 |
| E(DIHE)=3902.800 E(IMPR)=109.607 E(VDW )=3241.985 E(ELEC)=-43716.649 |
| E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=36.775 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 76 ------ stepsize= 0.0001 -----------------------
| Etotal =-34957.080 grad(E)=0.797 E(BOND)=1119.924 E(ANGL)=343.089 |
| E(DIHE)=3902.753 E(IMPR)=109.824 E(VDW )=3242.924 E(ELEC)=-43718.186 |
| E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=36.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 77 ------ stepsize= 0.0002 -----------------------
| Etotal =-34959.825 grad(E)=0.577 E(BOND)=1118.202 E(ANGL)=342.862 |
| E(DIHE)=3902.523 E(IMPR)=109.565 E(VDW )=3245.211 E(ELEC)=-43720.709 |
| E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=36.770 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 78 ------ stepsize= 0.0002 -----------------------
| Etotal =-34960.782 grad(E)=0.834 E(BOND)=1117.068 E(ANGL)=343.049 |
| E(DIHE)=3902.303 E(IMPR)=109.983 E(VDW )=3247.640 E(ELEC)=-43723.305 |
| E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=36.768 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 79 ------ stepsize= 0.0004 -----------------------
| Etotal =-34962.448 grad(E)=1.524 E(BOND)=1116.087 E(ANGL)=343.578 |
| E(DIHE)=3901.821 E(IMPR)=111.806 E(VDW )=3252.689 E(ELEC)=-43730.863 |
| E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=36.749 |
| 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= 80 ------ stepsize= -0.0001 -----------------------
| Etotal =-34963.170 grad(E)=0.938 E(BOND)=1116.171 E(ANGL)=343.224 |
| E(DIHE)=3901.982 E(IMPR)=110.328 E(VDW )=3250.868 E(ELEC)=-43728.188 |
| E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=36.754 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 81 ------ stepsize= 0.0002 -----------------------
| Etotal =-34965.457 grad(E)=0.820 E(BOND)=1116.199 E(ANGL)=343.760 |
| E(DIHE)=3901.869 E(IMPR)=110.056 E(VDW )=3254.360 E(ELEC)=-43734.199 |
| E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=36.733 |
| 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= 82 ------ stepsize= 0.0000 -----------------------
| Etotal =-34965.462 grad(E)=0.785 E(BOND)=1116.177 E(ANGL)=343.723 |
| E(DIHE)=3901.873 E(IMPR)=110.010 E(VDW )=3254.216 E(ELEC)=-43733.956 |
| E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=36.733 |
| 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= 83 ------ stepsize= 0.0002 -----------------------
| Etotal =-34967.498 grad(E)=0.651 E(BOND)=1116.204 E(ANGL)=343.678 |
| E(DIHE)=3901.824 E(IMPR)=109.793 E(VDW )=3256.624 E(ELEC)=-43738.163 |
| E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=36.714 |
| 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= 84 ------ stepsize= 0.0001 -----------------------
| Etotal =-34967.656 grad(E)=0.841 E(BOND)=1116.347 E(ANGL)=343.748 |
| E(DIHE)=3901.810 E(IMPR)=110.057 E(VDW )=3257.518 E(ELEC)=-43739.700 |
| E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=36.708 |
| 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= 85 ------ stepsize= 0.0002 -----------------------
| Etotal =-34969.621 grad(E)=0.920 E(BOND)=1116.727 E(ANGL)=343.322 |
| E(DIHE)=3901.657 E(IMPR)=110.315 E(VDW )=3260.829 E(ELEC)=-43745.008 |
| E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=36.692 |
| 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= 86 ------ stepsize= 0.0000 -----------------------
| Etotal =-34969.642 grad(E)=0.830 E(BOND)=1116.651 E(ANGL)=343.333 |
| E(DIHE)=3901.671 E(IMPR)=110.160 E(VDW )=3260.512 E(ELEC)=-43744.507 |
| E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=36.693 |
| 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= 87 ------ stepsize= 0.0002 -----------------------
| Etotal =-34971.957 grad(E)=0.689 E(BOND)=1116.951 E(ANGL)=342.673 |
| E(DIHE)=3901.498 E(IMPR)=109.942 E(VDW )=3263.487 E(ELEC)=-43748.958 |
| E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=36.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 88 ------ stepsize= 0.0000 -----------------------
| Etotal =-34972.051 grad(E)=0.834 E(BOND)=1117.133 E(ANGL)=342.586 |
| E(DIHE)=3901.459 E(IMPR)=110.159 E(VDW )=3264.235 E(ELEC)=-43750.055 |
| E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=36.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 89 ------ stepsize= 0.0002 -----------------------
| Etotal =-34974.114 grad(E)=0.980 E(BOND)=1118.194 E(ANGL)=341.977 |
| E(DIHE)=3901.295 E(IMPR)=110.367 E(VDW )=3268.121 E(ELEC)=-43756.469 |
| E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=36.697 |
| 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= 90 ------ stepsize= 0.0000 -----------------------
| Etotal =-34974.157 grad(E)=0.851 E(BOND)=1118.003 E(ANGL)=342.013 |
| E(DIHE)=3901.314 E(IMPR)=110.149 E(VDW )=3267.625 E(ELEC)=-43755.665 |
| E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=36.696 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 91 ------ stepsize= 0.0002 -----------------------
| Etotal =-34976.536 grad(E)=0.620 E(BOND)=1119.385 E(ANGL)=341.846 |
| E(DIHE)=3901.376 E(IMPR)=109.458 E(VDW )=3271.245 E(ELEC)=-43762.341 |
| E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=36.714 |
| 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= 92 ------ stepsize= 0.0000 -----------------------
| Etotal =-34976.577 grad(E)=0.701 E(BOND)=1119.668 E(ANGL)=341.872 |
| E(DIHE)=3901.388 E(IMPR)=109.522 E(VDW )=3271.792 E(ELEC)=-43763.331 |
| E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=36.718 |
| 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= 93 ------ stepsize= 0.0002 -----------------------
| Etotal =-34978.844 grad(E)=0.511 E(BOND)=1120.277 E(ANGL)=342.152 |
| E(DIHE)=3901.197 E(IMPR)=109.239 E(VDW )=3274.760 E(ELEC)=-43769.056 |
| E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=36.760 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 94 ------ stepsize= 0.0001 -----------------------
| Etotal =-34979.232 grad(E)=0.704 E(BOND)=1121.014 E(ANGL)=342.535 |
| E(DIHE)=3901.088 E(IMPR)=109.436 E(VDW )=3276.625 E(ELEC)=-43772.585 |
| E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=36.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 95 ------ stepsize= 0.0004 -----------------------
| Etotal =-34980.841 grad(E)=1.195 E(BOND)=1121.181 E(ANGL)=342.807 |
| E(DIHE)=3900.826 E(IMPR)=110.048 E(VDW )=3281.382 E(ELEC)=-43779.721 |
| E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=36.856 |
| 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= 96 ------ stepsize= -0.0001 -----------------------
| Etotal =-34981.136 grad(E)=0.834 E(BOND)=1120.976 E(ANGL)=342.630 |
| E(DIHE)=3900.895 E(IMPR)=109.414 E(VDW )=3280.021 E(ELEC)=-43777.710 |
| E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=36.836 |
| 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= 97 ------ stepsize= 0.0002 -----------------------
| Etotal =-34983.028 grad(E)=0.766 E(BOND)=1120.483 E(ANGL)=342.318 |
| E(DIHE)=3900.775 E(IMPR)=109.348 E(VDW )=3283.321 E(ELEC)=-43781.891 |
| E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=36.878 |
| 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= 98 ------ stepsize= 0.0000 -----------------------
| Etotal =-34983.028 grad(E)=0.761 E(BOND)=1120.484 E(ANGL)=342.318 |
| E(DIHE)=3900.776 E(IMPR)=109.341 E(VDW )=3283.299 E(ELEC)=-43781.864 |
| E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=36.877 |
| 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= 99 ------ stepsize= 0.0002 -----------------------
| Etotal =-34985.036 grad(E)=0.618 E(BOND)=1119.750 E(ANGL)=341.967 |
| E(DIHE)=3900.696 E(IMPR)=109.178 E(VDW )=3286.095 E(ELEC)=-43785.389 |
| E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=36.915 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0001 -----------------------
| Etotal =-34985.199 grad(E)=0.802 E(BOND)=1119.611 E(ANGL)=341.919 |
| E(DIHE)=3900.669 E(IMPR)=109.460 E(VDW )=3287.167 E(ELEC)=-43786.716 |
| E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=36.930 |
| 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= 101 ------ stepsize= 0.0002 -----------------------
| Etotal =-34986.792 grad(E)=1.012 E(BOND)=1119.308 E(ANGL)=342.004 |
| E(DIHE)=3900.520 E(IMPR)=110.006 E(VDW )=3291.168 E(ELEC)=-43792.604 |
| E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=37.011 |
| 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= 102 ------ stepsize= -0.0001 -----------------------
| Etotal =-34986.914 grad(E)=0.782 E(BOND)=1119.287 E(ANGL)=341.927 |
| E(DIHE)=3900.549 E(IMPR)=109.597 E(VDW )=3290.317 E(ELEC)=-43791.370 |
| E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=36.993 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 103 ------ stepsize= 0.0002 -----------------------
| Etotal =-34988.784 grad(E)=0.597 E(BOND)=1119.351 E(ANGL)=342.105 |
| E(DIHE)=3900.341 E(IMPR)=109.567 E(VDW )=3293.339 E(ELEC)=-43796.327 |
| E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=37.069 |
| 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= 104 ------ stepsize= 0.0000 -----------------------
| Etotal =-34988.826 grad(E)=0.687 E(BOND)=1119.428 E(ANGL)=342.180 |
| E(DIHE)=3900.308 E(IMPR)=109.719 E(VDW )=3293.867 E(ELEC)=-43797.180 |
| E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=37.082 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 105 ------ stepsize= 0.0002 -----------------------
| Etotal =-34990.313 grad(E)=0.742 E(BOND)=1119.391 E(ANGL)=342.084 |
| E(DIHE)=3900.261 E(IMPR)=109.719 E(VDW )=3296.723 E(ELEC)=-43801.325 |
| E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=37.144 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 106 ------ stepsize= 0.0000 -----------------------
| Etotal =-34990.313 grad(E)=0.749 E(BOND)=1119.394 E(ANGL)=342.084 |
| E(DIHE)=3900.261 E(IMPR)=109.728 E(VDW )=3296.749 E(ELEC)=-43801.364 |
| E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=37.145 |
| 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= 107 ------ stepsize= 0.0002 -----------------------
| Etotal =-34992.018 grad(E)=0.523 E(BOND)=1119.320 E(ANGL)=341.743 |
| E(DIHE)=3900.416 E(IMPR)=109.149 E(VDW )=3299.706 E(ELEC)=-43805.178 |
| E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=37.196 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 108 ------ stepsize= 0.0000 -----------------------
| Etotal =-34992.055 grad(E)=0.599 E(BOND)=1119.372 E(ANGL)=341.731 |
| E(DIHE)=3900.444 E(IMPR)=109.183 E(VDW )=3300.217 E(ELEC)=-43805.829 |
| E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=37.205 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 109 ------ stepsize= 0.0002 -----------------------
| Etotal =-34993.743 grad(E)=0.441 E(BOND)=1119.116 E(ANGL)=341.198 |
| E(DIHE)=3900.427 E(IMPR)=108.960 E(VDW )=3302.521 E(ELEC)=-43808.846 |
| E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=37.245 |
| 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= 110 ------ stepsize= 0.0002 -----------------------
| Etotal =-34994.350 grad(E)=0.647 E(BOND)=1119.318 E(ANGL)=340.928 |
| E(DIHE)=3900.419 E(IMPR)=109.052 E(VDW )=3304.991 E(ELEC)=-43812.024 |
| E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=37.289 |
| 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= 111 ------ stepsize= 0.0004 -----------------------
| Etotal =-34995.314 grad(E)=1.311 E(BOND)=1121.094 E(ANGL)=340.821 |
| E(DIHE)=3900.414 E(IMPR)=109.971 E(VDW )=3309.789 E(ELEC)=-43820.493 |
| E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=37.427 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 112 ------ stepsize= -0.0001 -----------------------
| Etotal =-34995.803 grad(E)=0.795 E(BOND)=1120.289 E(ANGL)=340.760 |
| E(DIHE)=3900.410 E(IMPR)=109.080 E(VDW )=3308.013 E(ELEC)=-43817.393 |
| E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=37.376 |
| 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= 113 ------ stepsize= 0.0002 -----------------------
| Etotal =-34997.428 grad(E)=0.590 E(BOND)=1121.709 E(ANGL)=340.759 |
| E(DIHE)=3900.371 E(IMPR)=108.729 E(VDW )=3311.014 E(ELEC)=-43823.135 |
| E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=37.466 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 114 ------ stepsize= 0.0000 -----------------------
| Etotal =-34997.451 grad(E)=0.660 E(BOND)=1121.949 E(ANGL)=340.791 |
| E(DIHE)=3900.367 E(IMPR)=108.787 E(VDW )=3311.422 E(ELEC)=-43823.906 |
| E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=37.478 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 115 ------ stepsize= 0.0002 -----------------------
| Etotal =-34998.936 grad(E)=0.542 E(BOND)=1122.455 E(ANGL)=340.403 |
| E(DIHE)=3900.344 E(IMPR)=108.697 E(VDW )=3313.677 E(ELEC)=-43827.705 |
| E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=37.518 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 116 ------ stepsize= 0.0001 -----------------------
| Etotal =-34999.089 grad(E)=0.723 E(BOND)=1122.787 E(ANGL)=340.302 |
| E(DIHE)=3900.341 E(IMPR)=108.954 E(VDW )=3314.682 E(ELEC)=-43829.375 |
| E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=37.536 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 117 ------ stepsize= 0.0002 -----------------------
| Etotal =-35000.504 grad(E)=0.778 E(BOND)=1122.796 E(ANGL)=339.695 |
| E(DIHE)=3900.394 E(IMPR)=109.170 E(VDW )=3317.942 E(ELEC)=-43833.785 |
| E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=37.546 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 118 ------ stepsize= 0.0000 -----------------------
| Etotal =-35000.531 grad(E)=0.679 E(BOND)=1122.756 E(ANGL)=339.740 |
| E(DIHE)=3900.387 E(IMPR)=109.024 E(VDW )=3317.548 E(ELEC)=-43833.258 |
| E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=37.544 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 119 ------ stepsize= 0.0002 -----------------------
| Etotal =-35002.012 grad(E)=0.537 E(BOND)=1122.330 E(ANGL)=339.396 |
| E(DIHE)=3900.369 E(IMPR)=108.945 E(VDW )=3320.063 E(ELEC)=-43836.365 |
| E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=37.515 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 120 ------ stepsize= 0.0000 -----------------------
| Etotal =-35002.055 grad(E)=0.630 E(BOND)=1122.305 E(ANGL)=339.362 |
| E(DIHE)=3900.369 E(IMPR)=109.075 E(VDW )=3320.577 E(ELEC)=-43836.991 |
| E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=37.509 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 121 ------ stepsize= 0.0002 -----------------------
| Etotal =-35003.493 grad(E)=0.639 E(BOND)=1122.296 E(ANGL)=339.579 |
| E(DIHE)=3900.267 E(IMPR)=109.190 E(VDW )=3323.147 E(ELEC)=-43841.095 |
| E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=37.442 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 122 ------ stepsize= 0.0000 -----------------------
| Etotal =-35003.506 grad(E)=0.700 E(BOND)=1122.326 E(ANGL)=339.621 |
| E(DIHE)=3900.258 E(IMPR)=109.278 E(VDW )=3323.410 E(ELEC)=-43841.510 |
| E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=37.436 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 123 ------ stepsize= 0.0002 -----------------------
| Etotal =-35005.057 grad(E)=0.567 E(BOND)=1122.659 E(ANGL)=340.294 |
| E(DIHE)=3900.055 E(IMPR)=109.387 E(VDW )=3326.172 E(ELEC)=-43846.575 |
| E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=37.340 |
| 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= 124 ------ stepsize= 0.0000 -----------------------
| Etotal =-35005.064 grad(E)=0.607 E(BOND)=1122.709 E(ANGL)=340.361 |
| E(DIHE)=3900.041 E(IMPR)=109.456 E(VDW )=3326.380 E(ELEC)=-43846.949 |
| E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=37.333 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 125 ------ stepsize= 0.0002 -----------------------
| Etotal =-35006.690 grad(E)=0.444 E(BOND)=1122.272 E(ANGL)=340.423 |
| E(DIHE)=3900.005 E(IMPR)=109.424 E(VDW )=3328.632 E(ELEC)=-43850.295 |
| E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=37.248 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 126 ------ stepsize= 0.0001 -----------------------
| Etotal =-35006.982 grad(E)=0.614 E(BOND)=1122.243 E(ANGL)=340.626 |
| E(DIHE)=3899.992 E(IMPR)=109.674 E(VDW )=3330.093 E(ELEC)=-43852.425 |
| E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=37.195 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 127 ------ stepsize= 0.0004 -----------------------
| Etotal =-35007.662 grad(E)=1.232 E(BOND)=1121.258 E(ANGL)=340.209 |
| E(DIHE)=3900.169 E(IMPR)=110.452 E(VDW )=3333.895 E(ELEC)=-43856.383 |
| E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=37.071 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 128 ------ stepsize= -0.0001 -----------------------
| Etotal =-35008.148 grad(E)=0.709 E(BOND)=1121.508 E(ANGL)=340.281 |
| E(DIHE)=3900.096 E(IMPR)=109.653 E(VDW )=3332.392 E(ELEC)=-43854.838 |
| E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=37.119 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 129 ------ stepsize= 0.0002 -----------------------
| Etotal =-35009.407 grad(E)=0.524 E(BOND)=1120.995 E(ANGL)=339.945 |
| E(DIHE)=3900.213 E(IMPR)=109.255 E(VDW )=3334.715 E(ELEC)=-43857.258 |
| E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=37.054 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 130 ------ stepsize= 0.0000 -----------------------
| Etotal =-35009.415 grad(E)=0.566 E(BOND)=1120.974 E(ANGL)=339.931 |
| E(DIHE)=3900.224 E(IMPR)=109.276 E(VDW )=3334.919 E(ELEC)=-43857.468 |
| E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=37.049 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 131 ------ stepsize= 0.0002 -----------------------
| Etotal =-35010.533 grad(E)=0.455 E(BOND)=1121.159 E(ANGL)=339.893 |
| E(DIHE)=3900.199 E(IMPR)=109.071 E(VDW )=3336.513 E(ELEC)=-43860.028 |
| E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=37.015 |
| 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= 132 ------ stepsize= 0.0001 -----------------------
| Etotal =-35010.726 grad(E)=0.648 E(BOND)=1121.397 E(ANGL)=339.953 |
| E(DIHE)=3900.187 E(IMPR)=109.217 E(VDW )=3337.515 E(ELEC)=-43861.617 |
| E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=36.995 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 133 ------ stepsize= 0.0002 -----------------------
| Etotal =-35011.722 grad(E)=0.756 E(BOND)=1122.512 E(ANGL)=340.288 |
| E(DIHE)=3900.041 E(IMPR)=109.269 E(VDW )=3340.077 E(ELEC)=-43866.428 |
| E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=36.938 |
| 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= 134 ------ stepsize= 0.0000 -----------------------
| Etotal =-35011.783 grad(E)=0.595 E(BOND)=1122.250 E(ANGL)=340.190 |
| E(DIHE)=3900.068 E(IMPR)=109.094 E(VDW )=3339.576 E(ELEC)=-43865.497 |
| E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=36.948 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 135 ------ stepsize= 0.0002 -----------------------
| Etotal =-35013.006 grad(E)=0.416 E(BOND)=1122.851 E(ANGL)=340.303 |
| E(DIHE)=3899.984 E(IMPR)=108.754 E(VDW )=3341.319 E(ELEC)=-43868.710 |
| E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=36.908 |
| 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= 136 ------ stepsize= 0.0001 -----------------------
| Etotal =-35013.222 grad(E)=0.563 E(BOND)=1123.391 E(ANGL)=340.471 |
| E(DIHE)=3899.934 E(IMPR)=108.815 E(VDW )=3342.436 E(ELEC)=-43870.739 |
| E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=36.883 |
| 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= 137 ------ stepsize= 0.0003 -----------------------
| Etotal =-35014.489 grad(E)=0.624 E(BOND)=1123.963 E(ANGL)=340.199 |
| E(DIHE)=3899.942 E(IMPR)=108.888 E(VDW )=3344.911 E(ELEC)=-43874.867 |
| E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=36.846 |
| 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= 138 ------ stepsize= 0.0000 -----------------------
| Etotal =-35014.490 grad(E)=0.612 E(BOND)=1123.945 E(ANGL)=340.201 |
| E(DIHE)=3899.942 E(IMPR)=108.874 E(VDW )=3344.863 E(ELEC)=-43874.788 |
| E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=36.847 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 139 ------ stepsize= 0.0002 -----------------------
| Etotal =-35015.569 grad(E)=0.667 E(BOND)=1124.269 E(ANGL)=339.854 |
| E(DIHE)=3899.859 E(IMPR)=109.155 E(VDW )=3347.319 E(ELEC)=-43878.484 |
| E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=36.829 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 140 ------ stepsize= 0.0000 -----------------------
| Etotal =-35015.594 grad(E)=0.575 E(BOND)=1124.195 E(ANGL)=339.878 |
| E(DIHE)=3899.869 E(IMPR)=109.014 E(VDW )=3346.999 E(ELEC)=-43878.008 |
| E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=36.831 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 141 ------ stepsize= 0.0002 -----------------------
| Etotal =-35016.828 grad(E)=0.450 E(BOND)=1124.203 E(ANGL)=339.848 |
| E(DIHE)=3899.862 E(IMPR)=108.872 E(VDW )=3348.952 E(ELEC)=-43880.983 |
| E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=36.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 142 ------ stepsize= 0.0001 -----------------------
| Etotal =-35016.929 grad(E)=0.580 E(BOND)=1124.310 E(ANGL)=339.905 |
| E(DIHE)=3899.863 E(IMPR)=108.988 E(VDW )=3349.700 E(ELEC)=-43882.105 |
| E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=36.815 |
| 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= 143 ------ stepsize= 0.0003 -----------------------
| Etotal =-35017.577 grad(E)=0.967 E(BOND)=1124.569 E(ANGL)=340.572 |
| E(DIHE)=3899.834 E(IMPR)=109.330 E(VDW )=3352.336 E(ELEC)=-43886.608 |
| E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=36.787 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 144 ------ stepsize= -0.0001 -----------------------
| Etotal =-35017.811 grad(E)=0.607 E(BOND)=1124.413 E(ANGL)=340.297 |
| E(DIHE)=3899.842 E(IMPR)=108.891 E(VDW )=3351.433 E(ELEC)=-43885.082 |
| E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=36.796 |
| 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= 145 ------ stepsize= 0.0002 -----------------------
| Etotal =-35018.954 grad(E)=0.418 E(BOND)=1124.449 E(ANGL)=340.640 |
| E(DIHE)=3899.756 E(IMPR)=108.641 E(VDW )=3353.060 E(ELEC)=-43887.896 |
| E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=36.777 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 146 ------ stepsize= 0.0001 -----------------------
| Etotal =-35019.064 grad(E)=0.536 E(BOND)=1124.573 E(ANGL)=340.853 |
| E(DIHE)=3899.723 E(IMPR)=108.706 E(VDW )=3353.753 E(ELEC)=-43889.078 |
| E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=36.769 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 147 ------ stepsize= 0.0002 -----------------------
| Etotal =-35020.015 grad(E)=0.637 E(BOND)=1124.168 E(ANGL)=340.635 |
| E(DIHE)=3899.677 E(IMPR)=108.808 E(VDW )=3355.401 E(ELEC)=-43891.098 |
| E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=36.770 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 148 ------ stepsize= 0.0000 -----------------------
| Etotal =-35020.016 grad(E)=0.622 E(BOND)=1124.173 E(ANGL)=340.638 |
| E(DIHE)=3899.678 E(IMPR)=108.791 E(VDW )=3355.362 E(ELEC)=-43891.051 |
| E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=36.770 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 149 ------ stepsize= 0.0002 -----------------------
| Etotal =-35021.073 grad(E)=0.450 E(BOND)=1123.620 E(ANGL)=340.399 |
| E(DIHE)=3899.655 E(IMPR)=108.468 E(VDW )=3356.953 E(ELEC)=-43892.569 |
| E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=36.795 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0000 -----------------------
| Etotal =-35021.086 grad(E)=0.501 E(BOND)=1123.580 E(ANGL)=340.389 |
| E(DIHE)=3899.653 E(IMPR)=108.492 E(VDW )=3357.155 E(ELEC)=-43892.759 |
| E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=36.798 |
| 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= 151 ------ stepsize= 0.0002 -----------------------
| Etotal =-35022.059 grad(E)=0.368 E(BOND)=1123.112 E(ANGL)=340.261 |
| E(DIHE)=3899.608 E(IMPR)=108.254 E(VDW )=3358.227 E(ELEC)=-43893.989 |
| E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=36.845 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 152 ------ stepsize= 0.0001 -----------------------
| Etotal =-35022.262 grad(E)=0.517 E(BOND)=1122.922 E(ANGL)=340.257 |
| E(DIHE)=3899.582 E(IMPR)=108.317 E(VDW )=3358.999 E(ELEC)=-43894.856 |
| E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=36.880 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 153 ------ stepsize= 0.0003 -----------------------
| Etotal =-35023.135 grad(E)=0.697 E(BOND)=1123.173 E(ANGL)=340.644 |
| E(DIHE)=3899.494 E(IMPR)=108.288 E(VDW )=3360.731 E(ELEC)=-43898.159 |
| E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=36.988 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 154 ------ stepsize= -0.0001 -----------------------
| Etotal =-35023.197 grad(E)=0.544 E(BOND)=1123.066 E(ANGL)=340.531 |
| E(DIHE)=3899.510 E(IMPR)=108.154 E(VDW )=3360.373 E(ELEC)=-43897.486 |
| E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=36.965 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 155 ------ stepsize= 0.0002 -----------------------
| Etotal =-35024.068 grad(E)=0.555 E(BOND)=1123.572 E(ANGL)=340.825 |
| E(DIHE)=3899.410 E(IMPR)=108.151 E(VDW )=3361.753 E(ELEC)=-43900.537 |
| E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=37.059 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 156 ------ stepsize= 0.0000 -----------------------
| Etotal =-35024.072 grad(E)=0.518 E(BOND)=1123.526 E(ANGL)=340.798 |
| E(DIHE)=3899.416 E(IMPR)=108.114 E(VDW )=3361.664 E(ELEC)=-43900.342 |
| E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=37.053 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 157 ------ stepsize= 0.0002 -----------------------
| Etotal =-35024.967 grad(E)=0.489 E(BOND)=1123.878 E(ANGL)=340.718 |
| E(DIHE)=3899.389 E(IMPR)=108.071 E(VDW )=3362.773 E(ELEC)=-43902.574 |
| E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=37.126 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 158 ------ stepsize= 0.0000 -----------------------
| Etotal =-35024.981 grad(E)=0.553 E(BOND)=1123.956 E(ANGL)=340.724 |
| E(DIHE)=3899.386 E(IMPR)=108.127 E(VDW )=3362.934 E(ELEC)=-43902.891 |
| E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=37.137 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 159 ------ stepsize= 0.0002 -----------------------
| Etotal =-35025.721 grad(E)=0.607 E(BOND)=1124.316 E(ANGL)=340.476 |
| E(DIHE)=3899.444 E(IMPR)=108.157 E(VDW )=3364.114 E(ELEC)=-43905.032 |
| E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=37.210 |
| 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= 160 ------ stepsize= 0.0000 -----------------------
| Etotal =-35025.747 grad(E)=0.504 E(BOND)=1124.233 E(ANGL)=340.498 |
| E(DIHE)=3899.434 E(IMPR)=108.056 E(VDW )=3363.926 E(ELEC)=-43904.696 |
| E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=37.198 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 161 ------ stepsize= 0.0002 -----------------------
| Etotal =-35026.629 grad(E)=0.364 E(BOND)=1124.296 E(ANGL)=340.268 |
| E(DIHE)=3899.425 E(IMPR)=107.962 E(VDW )=3364.702 E(ELEC)=-43906.126 |
| E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=37.244 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 162 ------ stepsize= 0.0001 -----------------------
| Etotal =-35026.805 grad(E)=0.503 E(BOND)=1124.477 E(ANGL)=340.192 |
| E(DIHE)=3899.424 E(IMPR)=108.080 E(VDW )=3365.246 E(ELEC)=-43907.108 |
| E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=37.276 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 163 ------ stepsize= 0.0003 -----------------------
| Etotal =-35027.320 grad(E)=0.843 E(BOND)=1125.010 E(ANGL)=340.400 |
| E(DIHE)=3899.360 E(IMPR)=108.578 E(VDW )=3366.459 E(ELEC)=-43910.136 |
| E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=37.359 |
| 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= 164 ------ stepsize= -0.0001 -----------------------
| Etotal =-35027.504 grad(E)=0.531 E(BOND)=1124.769 E(ANGL)=340.290 |
| E(DIHE)=3899.380 E(IMPR)=108.161 E(VDW )=3366.042 E(ELEC)=-43909.112 |
| E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=37.330 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 165 ------ stepsize= 0.0002 -----------------------
| Etotal =-35028.396 grad(E)=0.354 E(BOND)=1125.176 E(ANGL)=340.539 |
| E(DIHE)=3899.456 E(IMPR)=107.956 E(VDW )=3366.747 E(ELEC)=-43911.309 |
| E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=37.386 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 166 ------ stepsize= 0.0001 -----------------------
| Etotal =-35028.469 grad(E)=0.445 E(BOND)=1125.410 E(ANGL)=340.684 |
| E(DIHE)=3899.487 E(IMPR)=107.998 E(VDW )=3367.020 E(ELEC)=-43912.141 |
| E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=37.407 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 167 ------ stepsize= 0.0002 -----------------------
| Etotal =-35029.387 grad(E)=0.333 E(BOND)=1125.420 E(ANGL)=340.760 |
| E(DIHE)=3899.576 E(IMPR)=107.754 E(VDW )=3367.610 E(ELEC)=-43913.600 |
| E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=37.454 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 168 ------ stepsize= 0.0001 -----------------------
| Etotal =-35029.532 grad(E)=0.456 E(BOND)=1125.550 E(ANGL)=340.883 |
| E(DIHE)=3899.632 E(IMPR)=107.778 E(VDW )=3367.965 E(ELEC)=-43914.451 |
| E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=37.482 |
| 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= 169 ------ stepsize= 0.0004 -----------------------
| Etotal =-35030.266 grad(E)=0.693 E(BOND)=1124.914 E(ANGL)=340.532 |
| E(DIHE)=3899.505 E(IMPR)=107.947 E(VDW )=3369.048 E(ELEC)=-43915.342 |
| E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=37.521 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 170 ------ stepsize= -0.0001 -----------------------
| Etotal =-35030.344 grad(E)=0.518 E(BOND)=1125.005 E(ANGL)=340.579 |
| E(DIHE)=3899.534 E(IMPR)=107.763 E(VDW )=3368.787 E(ELEC)=-43915.133 |
| E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=37.512 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 171 ------ stepsize= 0.0002 -----------------------
| Etotal =-35031.013 grad(E)=0.552 E(BOND)=1124.438 E(ANGL)=340.171 |
| E(DIHE)=3899.535 E(IMPR)=107.795 E(VDW )=3369.682 E(ELEC)=-43915.760 |
| E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=37.517 |
| 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= 172 ------ stepsize= 0.0000 -----------------------
| Etotal =-35031.035 grad(E)=0.464 E(BOND)=1124.498 E(ANGL)=340.218 |
| E(DIHE)=3899.534 E(IMPR)=107.712 E(VDW )=3369.547 E(ELEC)=-43915.668 |
| E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=37.516 |
| 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= 173 ------ stepsize= 0.0002 -----------------------
| Etotal =-35031.758 grad(E)=0.367 E(BOND)=1124.265 E(ANGL)=340.127 |
| E(DIHE)=3899.537 E(IMPR)=107.703 E(VDW )=3370.100 E(ELEC)=-43916.610 |
| E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=37.505 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 174 ------ stepsize= 0.0001 -----------------------
| Etotal =-35031.828 grad(E)=0.483 E(BOND)=1124.228 E(ANGL)=340.129 |
| E(DIHE)=3899.540 E(IMPR)=107.822 E(VDW )=3370.339 E(ELEC)=-43917.007 |
| E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=37.501 |
| 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= 175 ------ stepsize= 0.0002 -----------------------
| Etotal =-35032.364 grad(E)=0.637 E(BOND)=1124.209 E(ANGL)=340.448 |
| E(DIHE)=3899.498 E(IMPR)=108.077 E(VDW )=3370.989 E(ELEC)=-43918.701 |
| E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=37.490 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 176 ------ stepsize= -0.0001 -----------------------
| Etotal =-35032.427 grad(E)=0.467 E(BOND)=1124.181 E(ANGL)=340.349 |
| E(DIHE)=3899.508 E(IMPR)=107.879 E(VDW )=3370.827 E(ELEC)=-43918.288 |
| E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=37.492 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 177 ------ stepsize= 0.0002 -----------------------
| Etotal =-35033.177 grad(E)=0.340 E(BOND)=1124.065 E(ANGL)=340.545 |
| E(DIHE)=3899.513 E(IMPR)=107.683 E(VDW )=3371.226 E(ELEC)=-43919.323 |
| E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=37.491 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 178 ------ stepsize= 0.0001 -----------------------
| Etotal =-35033.271 grad(E)=0.453 E(BOND)=1124.094 E(ANGL)=340.698 |
| E(DIHE)=3899.518 E(IMPR)=107.709 E(VDW )=3371.432 E(ELEC)=-43919.838 |
| E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=37.490 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 179 ------ stepsize= 0.0003 -----------------------
| Etotal =-35033.724 grad(E)=0.691 E(BOND)=1123.824 E(ANGL)=340.551 |
| E(DIHE)=3899.501 E(IMPR)=107.864 E(VDW )=3372.050 E(ELEC)=-43920.620 |
| E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=37.485 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 180 ------ stepsize= -0.0001 -----------------------
| Etotal =-35033.824 grad(E)=0.466 E(BOND)=1123.866 E(ANGL)=340.570 |
| E(DIHE)=3899.505 E(IMPR)=107.653 E(VDW )=3371.862 E(ELEC)=-43920.388 |
| E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=37.486 |
| 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= 181 ------ stepsize= 0.0002 -----------------------
| Etotal =-35034.548 grad(E)=0.308 E(BOND)=1123.706 E(ANGL)=340.223 |
| E(DIHE)=3899.453 E(IMPR)=107.575 E(VDW )=3372.285 E(ELEC)=-43920.875 |
| E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=37.475 |
| 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= 182 ------ stepsize= 0.0001 -----------------------
| Etotal =-35034.623 grad(E)=0.393 E(BOND)=1123.715 E(ANGL)=340.118 |
| E(DIHE)=3899.431 E(IMPR)=107.642 E(VDW )=3372.477 E(ELEC)=-43921.088 |
| E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=37.470 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 183 ------ stepsize= 0.0003 -----------------------
| Etotal =-35035.370 grad(E)=0.317 E(BOND)=1124.183 E(ANGL)=339.940 |
| E(DIHE)=3899.496 E(IMPR)=107.582 E(VDW )=3372.906 E(ELEC)=-43922.519 |
| E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=37.447 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 184 ------ stepsize= 0.0001 -----------------------
| Etotal =-35035.454 grad(E)=0.426 E(BOND)=1124.485 E(ANGL)=339.911 |
| E(DIHE)=3899.529 E(IMPR)=107.666 E(VDW )=3373.111 E(ELEC)=-43923.181 |
| E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=37.438 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 185 ------ stepsize= 0.0003 -----------------------
| Etotal =-35035.878 grad(E)=0.730 E(BOND)=1125.587 E(ANGL)=339.888 |
| E(DIHE)=3899.630 E(IMPR)=108.025 E(VDW )=3373.835 E(ELEC)=-43925.843 |
| E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=37.400 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 186 ------ stepsize= -0.0001 -----------------------
| Etotal =-35036.012 grad(E)=0.470 E(BOND)=1125.173 E(ANGL)=339.861 |
| E(DIHE)=3899.595 E(IMPR)=107.729 E(VDW )=3373.593 E(ELEC)=-43924.970 |
| E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=37.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 187 ------ stepsize= 0.0002 -----------------------
| Etotal =-35036.557 grad(E)=0.417 E(BOND)=1125.652 E(ANGL)=339.762 |
| E(DIHE)=3899.599 E(IMPR)=107.806 E(VDW )=3374.076 E(ELEC)=-43926.462 |
| E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=37.390 |
| 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= 188 ------ stepsize= 0.0000 -----------------------
| Etotal =-35036.557 grad(E)=0.407 E(BOND)=1125.639 E(ANGL)=339.763 |
| E(DIHE)=3899.599 E(IMPR)=107.796 E(VDW )=3374.065 E(ELEC)=-43926.428 |
| E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=37.390 |
| 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= 189 ------ stepsize= 0.0002 -----------------------
| Etotal =-35037.123 grad(E)=0.301 E(BOND)=1125.520 E(ANGL)=339.581 |
| E(DIHE)=3899.572 E(IMPR)=107.689 E(VDW )=3374.398 E(ELEC)=-43926.912 |
| E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=37.381 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 190 ------ stepsize= 0.0001 -----------------------
| Etotal =-35037.222 grad(E)=0.417 E(BOND)=1125.517 E(ANGL)=339.512 |
| E(DIHE)=3899.558 E(IMPR)=107.748 E(VDW )=3374.612 E(ELEC)=-43927.212 |
| E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=37.375 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 191 ------ stepsize= 0.0003 -----------------------
| Etotal =-35037.687 grad(E)=0.593 E(BOND)=1125.041 E(ANGL)=339.366 |
| E(DIHE)=3899.539 E(IMPR)=107.848 E(VDW )=3375.162 E(ELEC)=-43927.685 |
| E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=37.364 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 192 ------ stepsize= -0.0001 -----------------------
| Etotal =-35037.734 grad(E)=0.446 E(BOND)=1125.125 E(ANGL)=339.383 |
| E(DIHE)=3899.543 E(IMPR)=107.719 E(VDW )=3375.032 E(ELEC)=-43927.577 |
| E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=37.366 |
| 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= 193 ------ stepsize= 0.0002 -----------------------
| Etotal =-35038.382 grad(E)=0.307 E(BOND)=1124.805 E(ANGL)=339.312 |
| E(DIHE)=3899.554 E(IMPR)=107.610 E(VDW )=3375.370 E(ELEC)=-43928.050 |
| E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=37.357 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 194 ------ stepsize= 0.0001 -----------------------
| Etotal =-35038.433 grad(E)=0.385 E(BOND)=1124.744 E(ANGL)=339.320 |
| E(DIHE)=3899.561 E(IMPR)=107.656 E(VDW )=3375.498 E(ELEC)=-43928.221 |
| E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=37.354 |
| 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= 195 ------ stepsize= 0.0003 -----------------------
| Etotal =-35039.019 grad(E)=0.403 E(BOND)=1124.841 E(ANGL)=339.273 |
| E(DIHE)=3899.628 E(IMPR)=107.769 E(VDW )=3375.720 E(ELEC)=-43929.213 |
| E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=37.345 |
| 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= 196 ------ stepsize= 0.0000 -----------------------
| Etotal =-35039.027 grad(E)=0.453 E(BOND)=1124.870 E(ANGL)=339.278 |
| E(DIHE)=3899.637 E(IMPR)=107.821 E(VDW )=3375.749 E(ELEC)=-43929.341 |
| E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=37.344 |
| 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= 197 ------ stepsize= 0.0002 -----------------------
| Etotal =-35039.587 grad(E)=0.382 E(BOND)=1124.952 E(ANGL)=339.307 |
| E(DIHE)=3899.586 E(IMPR)=107.982 E(VDW )=3375.951 E(ELEC)=-43930.303 |
| E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=37.346 |
| 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= 198 ------ stepsize= 0.0000 -----------------------
| Etotal =-35039.589 grad(E)=0.360 E(BOND)=1124.939 E(ANGL)=339.300 |
| E(DIHE)=3899.588 E(IMPR)=107.954 E(VDW )=3375.939 E(ELEC)=-43930.250 |
| E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=37.346 |
| 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= 199 ------ stepsize= 0.0002 -----------------------
| Etotal =-35040.115 grad(E)=0.265 E(BOND)=1124.495 E(ANGL)=339.140 |
| E(DIHE)=3899.556 E(IMPR)=107.847 E(VDW )=3376.050 E(ELEC)=-43930.146 |
| E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=37.355 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0002 -----------------------
| Etotal =-35040.268 grad(E)=0.383 E(BOND)=1124.206 E(ANGL)=339.066 |
| E(DIHE)=3899.529 E(IMPR)=107.871 E(VDW )=3376.156 E(ELEC)=-43930.048 |
| E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=37.364 |
| 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 |
-------------------------------------------------------------------------------
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. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe = $violations)
EVALUATE: symbol $V_NOE set to 0.000000E+00 (real)
X-PLOR> print threshold=0.5 noe
NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.5 = $violations)
EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.4 noe
NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.4 = $violations)
EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.3 noe
NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.3 = $violations)
EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 337 ==========
set-i-atoms
168 VAL HB
set-j-atoms
169 LEU HN
R<average>= 4.121 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.221 E(NOE)= 2.449
NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.2 = $violations)
EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real)
X-PLOR> print threshold=0.1 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 1 ==========
set-i-atoms
15 LEU HN
set-j-atoms
15 LEU HB1
R<average>= 3.508 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.128 E(NOE)= 0.821
========== spectrum 1 restraint 100 ==========
set-i-atoms
64 VAL HA
set-j-atoms
117 MET HG2
R<average>= 5.093 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.193 E(NOE)= 1.862
========== spectrum 1 restraint 169 ==========
set-i-atoms
80 THR HN
set-j-atoms
80 THR HG21
80 THR HG22
80 THR HG23
R<average>= 3.479 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.119 E(NOE)= 0.703
========== spectrum 1 restraint 180 ==========
set-i-atoms
35 MET HE1
35 MET HE2
35 MET HE3
set-j-atoms
86 ASN HB2
R<average>= 4.712 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.102 E(NOE)= 0.520
========== spectrum 1 restraint 235 ==========
set-i-atoms
75 VAL HN
set-j-atoms
102 ILE HD11
102 ILE HD12
102 ILE HD13
R<average>= 5.275 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.125 E(NOE)= 0.777
========== spectrum 1 restraint 337 ==========
set-i-atoms
168 VAL HB
set-j-atoms
169 LEU HN
R<average>= 4.121 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.221 E(NOE)= 2.449
========== spectrum 1 restraint 344 ==========
set-i-atoms
103 VAL HB
set-j-atoms
110 LYS HA
R<average>= 4.703 NOE= 0.00 (- 0.00/+ 4.60) Delta= -0.103 E(NOE)= 0.527
========== spectrum 1 restraint 424 ==========
set-i-atoms
87 LEU HN
set-j-atoms
89 ALA HB1
89 ALA HB2
89 ALA HB3
R<average>= 4.632 NOE= 0.00 (- 0.00/+ 4.52) Delta= -0.112 E(NOE)= 0.624
========== spectrum 1 restraint 546 ==========
set-i-atoms
77 MET HN
set-j-atoms
77 MET HE1
77 MET HE2
77 MET HE3
R<average>= 4.278 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.128 E(NOE)= 0.821
========== spectrum 1 restraint 618 ==========
set-i-atoms
77 MET HG1
set-j-atoms
78 GLY HN
R<average>= 5.071 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.151 E(NOE)= 1.133
========== spectrum 1 restraint 635 ==========
set-i-atoms
111 MET HG1
set-j-atoms
112 ALA HN
R<average>= 4.534 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.164 E(NOE)= 1.339
========== spectrum 1 restraint 1074 ==========
set-i-atoms
86 ASN HD21
set-j-atoms
90 VAL HB
R<average>= 5.080 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.170 E(NOE)= 1.438
========== spectrum 1 restraint 1094 ==========
set-i-atoms
83 GLU HA
set-j-atoms
86 ASN HD22
R<average>= 5.087 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.167 E(NOE)= 1.402
========== spectrum 1 restraint 1173 ==========
set-i-atoms
59 LEU HD21
59 LEU HD22
59 LEU HD23
set-j-atoms
60 TYR HD1
60 TYR HD2
R<average>= 4.966 NOE= 0.00 (- 0.00/+ 4.86) Delta= -0.106 E(NOE)= 0.566
========== spectrum 1 restraint 1302 ==========
set-i-atoms
26 PHE HD1
26 PHE HD2
set-j-atoms
35 MET HG1
35 MET HG2
R<average>= 4.545 NOE= 0.00 (- 0.00/+ 4.44) Delta= -0.105 E(NOE)= 0.555
========== spectrum 1 restraint 1362 ==========
set-i-atoms
35 MET HG1
35 MET HG2
set-j-atoms
87 LEU HD11
87 LEU HD12
87 LEU HD13
87 LEU HD21
87 LEU HD22
87 LEU HD23
R<average>= 4.214 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.154 E(NOE)= 1.186
========== spectrum 1 restraint 1396 ==========
set-i-atoms
42 ILE HA
set-j-atoms
75 VAL HG11
75 VAL HG12
75 VAL HG13
75 VAL HG21
75 VAL HG22
75 VAL HG23
R<average>= 4.147 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.157 E(NOE)= 1.234
========== spectrum 1 restraint 1428 ==========
set-i-atoms
46 THR HN
set-j-atoms
75 VAL HG11
75 VAL HG12
75 VAL HG13
75 VAL HG21
75 VAL HG22
75 VAL HG23
R<average>= 4.883 NOE= 0.00 (- 0.00/+ 4.78) Delta= -0.103 E(NOE)= 0.526
========== spectrum 1 restraint 1800 ==========
set-i-atoms
110 LYS HG1
110 LYS HG2
set-j-atoms
111 MET HN
R<average>= 4.226 NOE= 0.00 (- 0.00/+ 4.05) Delta= -0.176 E(NOE)= 1.555
========== spectrum 1 restraint 1893 ==========
set-i-atoms
137 ARG HG1
137 ARG HG2
set-j-atoms
138 LEU HB1
138 LEU HB2
R<average>= 4.257 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.117 E(NOE)= 0.688
========== spectrum 1 restraint 1908 ==========
set-i-atoms
140 LYS HG1
140 LYS HG2
set-j-atoms
144 ILE HG21
144 ILE HG22
144 ILE HG23
R<average>= 4.154 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.114 E(NOE)= 0.651
========== spectrum 1 restraint 1969 ==========
set-i-atoms
154 LYS HA
set-j-atoms
154 LYS HD1
154 LYS HD2
R<average>= 3.861 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.131 E(NOE)= 0.861
========== spectrum 1 restraint 1980 ==========
set-i-atoms
167 HIS HD2
set-j-atoms
168 VAL HG11
168 VAL HG12
168 VAL HG13
168 VAL HG21
168 VAL HG22
168 VAL HG23
R<average>= 4.483 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.143 E(NOE)= 1.022
NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 23 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 23 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.1 = $violations)
EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real)
X-PLOR> evaluate ($rms_noe = $result)
EVALUATE: symbol $RMS_NOE set to 0.193832E-01 (real)
X-PLOR>
X-PLOR> print threshold=$accept.cdih cdih
Total number of dihedral angle restraints= 189
overall scale = 200.0000
Number of dihedral angle restraints= 189
Number of violations greater than 5.000: 0
RMS deviation= 0.697
X-PLOR> evaluate ($rms_cdih=$result)
EVALUATE: symbol $RMS_CDIH set to 0.696528 (real)
X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
( 52 C | 53 N ) 1.277 1.329 -0.052 0.678 250.000
( 86 CG | 86 ND2 ) 1.266 1.328 -0.062 0.947 250.000
( 168 C | 169 N ) 1.250 1.329 -0.079 1.548 250.000
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.050: 3
RMS deviation= 0.019
X-PLOR> evaluate ($rms_bonds=$result)
EVALUATE: symbol $RMS_BONDS set to 0.191283E-01 (real)
X-PLOR> evaluate ($v_bonds = $violations)
EVALUATE: symbol $V_BONDS set to 3.00000 (real)
X-PLOR> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 38 HH11| 38 NH1 | 38 HH12) 114.517 120.002 -5.485 0.458 50.000
( 52 HH11| 52 NH1 | 52 HH12) 114.714 120.002 -5.288 0.426 50.000
( 52 CZ | 52 NH2 | 52 HH21) 125.153 119.999 5.154 0.405 50.000
( 52 HH21| 52 NH2 | 52 HH22) 114.537 120.002 -5.465 0.455 50.000
( 54 CD | 54 NE | 54 HE ) 112.377 118.099 -5.721 0.499 50.000
( 54 HE | 54 NE | 54 CZ ) 125.230 119.249 5.981 0.545 50.000
( 54 HH11| 54 NH1 | 54 HH12) 112.639 120.002 -7.363 0.826 50.000
( 72 HE2 | 72 NE2 | 72 CE1 ) 119.386 125.190 -5.804 0.513 50.000
( 80 HN | 80 N | 80 CA ) 114.041 119.237 -5.196 0.411 50.000
( 80 CB | 80 OG1 | 80 HG1 ) 102.758 109.500 -6.742 0.692 50.000
( 97 HH11| 97 NH1 | 97 HH12) 112.702 120.002 -7.299 0.811 50.000
( 121 N | 121 CA | 121 HA ) 101.544 108.051 -6.507 0.645 50.000
( 121 N | 121 CA | 121 CB ) 116.597 110.476 6.120 2.853 250.000
( 121 HA | 121 CA | 121 C ) 102.137 108.991 -6.855 0.716 50.000
( 168 CA | 168 CB | 168 HB ) 101.430 108.278 -6.847 0.714 50.000
( 168 C | 169 N | 169 HN ) 113.274 119.249 -5.975 0.544 50.000
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 16
RMS deviation= 1.001
X-PLOR> evaluate ($rms_angles=$result)
EVALUATE: symbol $RMS_ANGLES set to 1.00078 (real)
X-PLOR> evaluate ($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
( 5 CA | 5 C | 6 N | 6 CA ) 174.045 180.000 5.955 1.080 100.000 0
( 6 CA | 6 C | 7 N | 7 CA ) -174.784 180.000 -5.216 0.829 100.000 0
( 7 CA | 7 C | 8 N | 8 CA ) 172.767 180.000 7.233 1.594 100.000 0
( 8 CA | 8 C | 9 N | 9 CA ) -174.764 180.000 -5.236 0.835 100.000 0
( 17 CA | 17 C | 18 N | 18 CA ) -172.204 180.000 -7.796 1.851 100.000 0
( 18 CA | 18 C | 19 N | 19 CA ) 174.476 180.000 5.524 0.930 100.000 0
( 22 CA | 22 C | 23 N | 23 CA ) -169.401 180.000 -10.599 3.422 100.000 0
( 24 CA | 24 C | 25 N | 25 CA ) -174.626 180.000 -5.374 0.880 100.000 0
( 36 CA | 36 C | 37 N | 37 CA ) -170.268 180.000 -9.732 2.885 100.000 0
( 41 CA | 41 C | 42 N | 42 CA ) -174.118 180.000 -5.882 1.054 100.000 0
( 42 CA | 42 C | 43 N | 43 CA ) 172.845 180.000 7.155 1.560 100.000 0
( 54 NE | 54 CD | 54 CZ | 54 HE ) 7.410 0.005 -7.404 5.010 300.000 0
( 54 CZ | 54 NH2 | 54 HE | 54 NE ) 7.035 -0.012 -7.047 4.538 300.000 0
( 53 CA | 53 C | 54 N | 54 CA ) -174.127 180.000 -5.873 1.051 100.000 0
( 56 CA | 56 C | 57 N | 57 CA ) 174.802 180.000 5.198 0.823 100.000 0
( 57 CA | 57 C | 58 N | 58 CA ) -174.737 180.000 -5.263 0.844 100.000 0
( 63 CA | 63 C | 64 N | 64 CA ) 173.365 180.000 6.635 1.341 100.000 0
( 71 CA | 71 C | 72 N | 72 CA ) 174.061 180.000 5.939 1.074 100.000 0
( 73 CA | 73 C | 74 N | 74 CA ) -174.487 180.000 -5.513 0.926 100.000 0
( 74 CA | 74 C | 75 N | 75 CA ) 174.751 180.000 5.249 0.839 100.000 0
( 83 CA | 83 C | 84 N | 84 CA ) 174.763 180.000 5.237 0.835 100.000 0
( 85 CA | 85 C | 86 N | 86 CA ) 174.374 180.000 5.626 0.964 100.000 0
( 118 CA | 118 C | 119 N | 119 CA ) -170.088 180.000 -9.912 2.993 100.000 0
( 120 CA | 120 C | 121 N | 121 CA ) -173.171 180.000 -6.829 1.420 100.000 0
( 156 CA | 156 C | 157 N | 157 CA ) 170.677 180.000 9.323 2.648 100.000 0
( 167 CA | 167 C | 168 N | 168 CA ) 174.704 180.000 5.296 0.855 100.000 0
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
Number of violations greater 5.000: 26
RMS deviation= 1.289
X-PLOR> evaluate ($rms_impropers=$result)
EVALUATE: symbol $RMS_IMPROPERS set to 1.28885 (real)
X-PLOR> evaluate ($v_impropers = $violations)
EVALUATE: symbol $V_IMPROPERS set to 26.0000 (real)
X-PLOR>
X-PLOR> if ($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: 2794 atoms have been selected out of 9304
SELRPN> (not resname TIP* and not resname ANI)
SELRPN: 2794 atoms have been selected out of 9304
CONS>end
X-PLOR>
X-PLOR>energy end
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 15666 exclusions, 7197 interactions(1-4) and 8469 GB exclusions
NBONDS: found 264514 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =-5800.423 grad(E)=2.648 E(BOND)=80.345 E(ANGL)=254.920 |
| E(DIHE)=779.906 E(IMPR)=107.871 E(VDW )=-683.153 E(ELEC)=-6383.263 |
| E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=37.364 |
| 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 |
-------------------------------------------------------------------------------
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: 2794 atoms have been selected out of 9304
ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_6.pdb opened.
CWRITE: using atom subset.
X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end
X-PLOR>
X-PLOR>stop
CSTACK: size= 40000 used= 9304 current= 0
HEAP: maximum use= 3268797 current use= 822672
X-PLOR: total CPU time= 1810.8300 s
X-PLOR: entry time at 11:31:20 4-Feb-06
X-PLOR: exit time at 12:01:33 4-Feb-06