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 11:38:29
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_13.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.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_13.pdb"
COOR>REMARK Structure NOT ACCEPTED
COOR>REMARK E-overall: -4414.56
COOR>REMARK E-NOE_restraints: 89.9571
COOR>REMARK E-CDIH_restraints: 5.42608
COOR>REMARK E-COUP_restraints: 0
COOR>REMARK E-SANI_restraints: 0
COOR>REMARK E-VEAN_restraints: 0
COOR>REMARK RMS-NOE_restraints: 3.017646E-02
COOR>REMARK RMS-CDIH_restraints: 0.686467
COOR>REMARK RMS-COUP_restraints: 0
COOR>REMARK RMS-SANI_restraints: 0
COOR>REMARK RMS-VEAN_restraints: 0
COOR>REMARK NOE Acceptance criterium: 0.5
COOR>REMARK NOE violations > 0.5: 1
COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 1 17
COOR>REMARK CDIH Acceptance criterium: 5
COOR>REMARK CDIH violations > 5: 0
COOR>REMARK COUP Acceptance criterium: 1
COOR>REMARK COUP violations > 1: 0
COOR>REMARK SANI Acceptance criterium: 0
COOR>REMARK SANI violations > 0: 0
COOR>REMARK VEAN Acceptance criterium: 5
COOR>REMARK VEAN violations > 5: 0
COOR>REMARK DATE: 4-Feb-06 11:32:49 created by user:
COOR>ATOM 1 HA1 GLY 1 47.133 41.060 -14.671 1.00 37.16
COOR>ATOM 2 HA2 GLY 1 48.192 39.873 -13.924 1.00 37.16
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($dyncount))
X-PLOR>
X-PLOR>!--------------------------------------------------
X-PLOR>! read in the same box of water several times, and move it around
X-PLOR>! so as to cover all the space around the site of interest.
X-PLOR>! take into account box offset
X-PLOR>
X-PLOR>vector show max (x) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 48.469000
X-PLOR>evaluate ($xmax = $result)
X-PLOR>vector show min (x) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -48.362000
X-PLOR>evaluate ($xmin = $result)
X-PLOR>
X-PLOR>vector show max (y) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 42.270000
X-PLOR>evaluate ($ymax = $result)
X-PLOR>vector show min (y) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -27.064000
X-PLOR>evaluate ($ymin = $result)
X-PLOR>
X-PLOR>vector show max (z) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 10.167000
X-PLOR>evaluate ($zmax = $result)
X-PLOR>vector show min (z) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -33.069000
X-PLOR>evaluate ($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= 2812(MAXA= 36000) NBOND= 2840(MAXB= 36000)
NTHETA= 5119(MAXT= 36000) NGRP= 181(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= 3460(MAXA= 36000) NBOND= 3272(MAXB= 36000)
NTHETA= 5335(MAXT= 36000) NGRP= 397(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= 2998(MAXA= 36000) NBOND= 2964(MAXB= 36000)
NTHETA= 5181(MAXT= 36000) NGRP= 243(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= 3646(MAXA= 36000) NBOND= 3396(MAXB= 36000)
NTHETA= 5397(MAXT= 36000) NGRP= 459(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= 3022(MAXA= 36000) NBOND= 2980(MAXB= 36000)
NTHETA= 5189(MAXT= 36000) NGRP= 251(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= 3670(MAXA= 36000) NBOND= 3412(MAXB= 36000)
NTHETA= 5405(MAXT= 36000) NGRP= 467(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= 3022(MAXA= 36000) NBOND= 2980(MAXB= 36000)
NTHETA= 5189(MAXT= 36000) NGRP= 251(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= 3670(MAXA= 36000) NBOND= 3412(MAXB= 36000)
NTHETA= 5405(MAXT= 36000) NGRP= 467(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= 3025(MAXA= 36000) NBOND= 2982(MAXB= 36000)
NTHETA= 5190(MAXT= 36000) NGRP= 252(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= 3673(MAXA= 36000) NBOND= 3414(MAXB= 36000)
NTHETA= 5406(MAXT= 36000) NGRP= 468(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= 3151(MAXA= 36000) NBOND= 3066(MAXB= 36000)
NTHETA= 5232(MAXT= 36000) NGRP= 294(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= 3799(MAXA= 36000) NBOND= 3498(MAXB= 36000)
NTHETA= 5448(MAXT= 36000) NGRP= 510(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= 3163(MAXA= 36000) NBOND= 3074(MAXB= 36000)
NTHETA= 5236(MAXT= 36000) NGRP= 298(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= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000)
NTHETA= 5452(MAXT= 36000) NGRP= 514(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= 3163(MAXA= 36000) NBOND= 3074(MAXB= 36000)
NTHETA= 5236(MAXT= 36000) NGRP= 298(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= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000)
NTHETA= 5452(MAXT= 36000) NGRP= 514(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= 3163(MAXA= 36000) NBOND= 3074(MAXB= 36000)
NTHETA= 5236(MAXT= 36000) NGRP= 298(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= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000)
NTHETA= 5452(MAXT= 36000) NGRP= 514(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= 3163(MAXA= 36000) NBOND= 3074(MAXB= 36000)
NTHETA= 5236(MAXT= 36000) NGRP= 298(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= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000)
NTHETA= 5452(MAXT= 36000) NGRP= 514(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= 3163(MAXA= 36000) NBOND= 3074(MAXB= 36000)
NTHETA= 5236(MAXT= 36000) NGRP= 298(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= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000)
NTHETA= 5452(MAXT= 36000) NGRP= 514(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= 3163(MAXA= 36000) NBOND= 3074(MAXB= 36000)
NTHETA= 5236(MAXT= 36000) NGRP= 298(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= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000)
NTHETA= 5452(MAXT= 36000) NGRP= 514(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= 3163(MAXA= 36000) NBOND= 3074(MAXB= 36000)
NTHETA= 5236(MAXT= 36000) NGRP= 298(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= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000)
NTHETA= 5452(MAXT= 36000) NGRP= 514(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= 3163(MAXA= 36000) NBOND= 3074(MAXB= 36000)
NTHETA= 5236(MAXT= 36000) NGRP= 298(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= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000)
NTHETA= 5452(MAXT= 36000) NGRP= 514(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= 3166(MAXA= 36000) NBOND= 3076(MAXB= 36000)
NTHETA= 5237(MAXT= 36000) NGRP= 299(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= 3814(MAXA= 36000) NBOND= 3508(MAXB= 36000)
NTHETA= 5453(MAXT= 36000) NGRP= 515(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= 3166(MAXA= 36000) NBOND= 3076(MAXB= 36000)
NTHETA= 5237(MAXT= 36000) NGRP= 299(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= 3814(MAXA= 36000) NBOND= 3508(MAXB= 36000)
NTHETA= 5453(MAXT= 36000) NGRP= 515(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= 3166(MAXA= 36000) NBOND= 3076(MAXB= 36000)
NTHETA= 5237(MAXT= 36000) NGRP= 299(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= 3814(MAXA= 36000) NBOND= 3508(MAXB= 36000)
NTHETA= 5453(MAXT= 36000) NGRP= 515(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= 3220(MAXA= 36000) NBOND= 3112(MAXB= 36000)
NTHETA= 5255(MAXT= 36000) NGRP= 317(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= 3868(MAXA= 36000) NBOND= 3544(MAXB= 36000)
NTHETA= 5471(MAXT= 36000) NGRP= 533(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= 3358(MAXA= 36000) NBOND= 3204(MAXB= 36000)
NTHETA= 5301(MAXT= 36000) NGRP= 363(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= 4006(MAXA= 36000) NBOND= 3636(MAXB= 36000)
NTHETA= 5517(MAXT= 36000) NGRP= 579(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= 3382(MAXA= 36000) NBOND= 3220(MAXB= 36000)
NTHETA= 5309(MAXT= 36000) NGRP= 371(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= 4030(MAXA= 36000) NBOND= 3652(MAXB= 36000)
NTHETA= 5525(MAXT= 36000) NGRP= 587(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= 3439(MAXA= 36000) NBOND= 3258(MAXB= 36000)
NTHETA= 5328(MAXT= 36000) NGRP= 390(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= 4087(MAXA= 36000) NBOND= 3690(MAXB= 36000)
NTHETA= 5544(MAXT= 36000) NGRP= 606(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= 3745(MAXA= 36000) NBOND= 3462(MAXB= 36000)
NTHETA= 5430(MAXT= 36000) NGRP= 492(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= 4393(MAXA= 36000) NBOND= 3894(MAXB= 36000)
NTHETA= 5646(MAXT= 36000) NGRP= 708(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= 3934(MAXA= 36000) NBOND= 3588(MAXB= 36000)
NTHETA= 5493(MAXT= 36000) NGRP= 555(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= 4582(MAXA= 36000) NBOND= 4020(MAXB= 36000)
NTHETA= 5709(MAXT= 36000) NGRP= 771(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= 3946(MAXA= 36000) NBOND= 3596(MAXB= 36000)
NTHETA= 5497(MAXT= 36000) NGRP= 559(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= 4594(MAXA= 36000) NBOND= 4028(MAXB= 36000)
NTHETA= 5713(MAXT= 36000) NGRP= 775(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= 3955(MAXA= 36000) NBOND= 3602(MAXB= 36000)
NTHETA= 5500(MAXT= 36000) NGRP= 562(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= 4603(MAXA= 36000) NBOND= 4034(MAXB= 36000)
NTHETA= 5716(MAXT= 36000) NGRP= 778(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4720(MAXA= 36000) NBOND= 4112(MAXB= 36000)
NTHETA= 5755(MAXT= 36000) NGRP= 817(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= 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= 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= 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= 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= 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= 4144(MAXA= 36000) NBOND= 3728(MAXB= 36000)
NTHETA= 5563(MAXT= 36000) NGRP= 625(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= 4792(MAXA= 36000) NBOND= 4160(MAXB= 36000)
NTHETA= 5779(MAXT= 36000) NGRP= 841(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= 4285(MAXA= 36000) NBOND= 3822(MAXB= 36000)
NTHETA= 5610(MAXT= 36000) NGRP= 672(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= 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)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4411(MAXA= 36000) NBOND= 3906(MAXB= 36000)
NTHETA= 5652(MAXT= 36000) NGRP= 714(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= 5059(MAXA= 36000) NBOND= 4338(MAXB= 36000)
NTHETA= 5868(MAXT= 36000) NGRP= 930(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= 4423(MAXA= 36000) NBOND= 3914(MAXB= 36000)
NTHETA= 5656(MAXT= 36000) NGRP= 718(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= 5071(MAXA= 36000) NBOND= 4346(MAXB= 36000)
NTHETA= 5872(MAXT= 36000) NGRP= 934(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= 4558(MAXA= 36000) NBOND= 4004(MAXB= 36000)
NTHETA= 5701(MAXT= 36000) NGRP= 763(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= 5206(MAXA= 36000) NBOND= 4436(MAXB= 36000)
NTHETA= 5917(MAXT= 36000) NGRP= 979(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= 4804(MAXA= 36000) NBOND= 4168(MAXB= 36000)
NTHETA= 5783(MAXT= 36000) NGRP= 845(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= 5452(MAXA= 36000) NBOND= 4600(MAXB= 36000)
NTHETA= 5999(MAXT= 36000) NGRP= 1061(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= 5014(MAXA= 36000) NBOND= 4308(MAXB= 36000)
NTHETA= 5853(MAXT= 36000) NGRP= 915(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= 5662(MAXA= 36000) NBOND= 4740(MAXB= 36000)
NTHETA= 6069(MAXT= 36000) NGRP= 1131(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= 5092(MAXA= 36000) NBOND= 4360(MAXB= 36000)
NTHETA= 5879(MAXT= 36000) NGRP= 941(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= 5740(MAXA= 36000) NBOND= 4792(MAXB= 36000)
NTHETA= 6095(MAXT= 36000) NGRP= 1157(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= 5107(MAXA= 36000) NBOND= 4370(MAXB= 36000)
NTHETA= 5884(MAXT= 36000) NGRP= 946(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= 5755(MAXA= 36000) NBOND= 4802(MAXB= 36000)
NTHETA= 6100(MAXT= 36000) NGRP= 1162(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= 5332(MAXA= 36000) NBOND= 4520(MAXB= 36000)
NTHETA= 5959(MAXT= 36000) NGRP= 1021(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= 5980(MAXA= 36000) NBOND= 4952(MAXB= 36000)
NTHETA= 6175(MAXT= 36000) NGRP= 1237(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= 5599(MAXA= 36000) NBOND= 4698(MAXB= 36000)
NTHETA= 6048(MAXT= 36000) NGRP= 1110(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= 6247(MAXA= 36000) NBOND= 5130(MAXB= 36000)
NTHETA= 6264(MAXT= 36000) NGRP= 1326(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= 5626(MAXA= 36000) NBOND= 4716(MAXB= 36000)
NTHETA= 6057(MAXT= 36000) NGRP= 1119(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= 6274(MAXA= 36000) NBOND= 5148(MAXB= 36000)
NTHETA= 6273(MAXT= 36000) NGRP= 1335(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= 5626(MAXA= 36000) NBOND= 4716(MAXB= 36000)
NTHETA= 6057(MAXT= 36000) NGRP= 1119(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= 6274(MAXA= 36000) NBOND= 5148(MAXB= 36000)
NTHETA= 6273(MAXT= 36000) NGRP= 1335(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= 5638(MAXA= 36000) NBOND= 4724(MAXB= 36000)
NTHETA= 6061(MAXT= 36000) NGRP= 1123(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= 6286(MAXA= 36000) NBOND= 5156(MAXB= 36000)
NTHETA= 6277(MAXT= 36000) NGRP= 1339(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= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000)
NTHETA= 6068(MAXT= 36000) NGRP= 1130(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= 6307(MAXA= 36000) NBOND= 5170(MAXB= 36000)
NTHETA= 6284(MAXT= 36000) NGRP= 1346(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= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000)
NTHETA= 6068(MAXT= 36000) NGRP= 1130(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= 6307(MAXA= 36000) NBOND= 5170(MAXB= 36000)
NTHETA= 6284(MAXT= 36000) NGRP= 1346(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= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000)
NTHETA= 6068(MAXT= 36000) NGRP= 1130(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= 6307(MAXA= 36000) NBOND= 5170(MAXB= 36000)
NTHETA= 6284(MAXT= 36000) NGRP= 1346(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= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000)
NTHETA= 6068(MAXT= 36000) NGRP= 1130(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= 6307(MAXA= 36000) NBOND= 5170(MAXB= 36000)
NTHETA= 6284(MAXT= 36000) NGRP= 1346(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= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000)
NTHETA= 6068(MAXT= 36000) NGRP= 1130(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= 6307(MAXA= 36000) NBOND= 5170(MAXB= 36000)
NTHETA= 6284(MAXT= 36000) NGRP= 1346(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= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000)
NTHETA= 6068(MAXT= 36000) NGRP= 1130(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= 6307(MAXA= 36000) NBOND= 5170(MAXB= 36000)
NTHETA= 6284(MAXT= 36000) NGRP= 1346(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= 5788(MAXA= 36000) NBOND= 4824(MAXB= 36000)
NTHETA= 6111(MAXT= 36000) NGRP= 1173(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= 6436(MAXA= 36000) NBOND= 5256(MAXB= 36000)
NTHETA= 6327(MAXT= 36000) NGRP= 1389(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= 5998(MAXA= 36000) NBOND= 4964(MAXB= 36000)
NTHETA= 6181(MAXT= 36000) NGRP= 1243(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= 6646(MAXA= 36000) NBOND= 5396(MAXB= 36000)
NTHETA= 6397(MAXT= 36000) NGRP= 1459(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= 6079(MAXA= 36000) NBOND= 5018(MAXB= 36000)
NTHETA= 6208(MAXT= 36000) NGRP= 1270(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= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000)
NTHETA= 6424(MAXT= 36000) NGRP= 1486(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= 6079(MAXA= 36000) NBOND= 5018(MAXB= 36000)
NTHETA= 6208(MAXT= 36000) NGRP= 1270(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= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000)
NTHETA= 6424(MAXT= 36000) NGRP= 1486(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= 6292(MAXA= 36000) NBOND= 5160(MAXB= 36000)
NTHETA= 6279(MAXT= 36000) NGRP= 1341(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= 6940(MAXA= 36000) NBOND= 5592(MAXB= 36000)
NTHETA= 6495(MAXT= 36000) NGRP= 1557(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= 6298(MAXA= 36000) NBOND= 5164(MAXB= 36000)
NTHETA= 6281(MAXT= 36000) NGRP= 1343(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= 6946(MAXA= 36000) NBOND= 5596(MAXB= 36000)
NTHETA= 6497(MAXT= 36000) NGRP= 1559(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= 6517(MAXA= 36000) NBOND= 5310(MAXB= 36000)
NTHETA= 6354(MAXT= 36000) NGRP= 1416(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= 7165(MAXA= 36000) NBOND= 5742(MAXB= 36000)
NTHETA= 6570(MAXT= 36000) NGRP= 1632(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= 6517(MAXA= 36000) NBOND= 5310(MAXB= 36000)
NTHETA= 6354(MAXT= 36000) NGRP= 1416(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= 7165(MAXA= 36000) NBOND= 5742(MAXB= 36000)
NTHETA= 6570(MAXT= 36000) NGRP= 1632(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= 6592(MAXA= 36000) NBOND= 5360(MAXB= 36000)
NTHETA= 6379(MAXT= 36000) NGRP= 1441(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= 7240(MAXA= 36000) NBOND= 5792(MAXB= 36000)
NTHETA= 6595(MAXT= 36000) NGRP= 1657(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= 6766(MAXA= 36000) NBOND= 5476(MAXB= 36000)
NTHETA= 6437(MAXT= 36000) NGRP= 1499(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= 7414(MAXA= 36000) NBOND= 5908(MAXB= 36000)
NTHETA= 6653(MAXT= 36000) NGRP= 1715(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000)
NTHETA= 6685(MAXT= 36000) NGRP= 1747(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= 6973(MAXA= 36000) NBOND= 5614(MAXB= 36000)
NTHETA= 6506(MAXT= 36000) NGRP= 1568(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= 7621(MAXA= 36000) NBOND= 6046(MAXB= 36000)
NTHETA= 6722(MAXT= 36000) NGRP= 1784(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= 7135(MAXA= 36000) NBOND= 5722(MAXB= 36000)
NTHETA= 6560(MAXT= 36000) NGRP= 1622(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= 7783(MAXA= 36000) NBOND= 6154(MAXB= 36000)
NTHETA= 6776(MAXT= 36000) NGRP= 1838(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= 7162(MAXA= 36000) NBOND= 5740(MAXB= 36000)
NTHETA= 6569(MAXT= 36000) NGRP= 1631(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= 7810(MAXA= 36000) NBOND= 6172(MAXB= 36000)
NTHETA= 6785(MAXT= 36000) NGRP= 1847(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= 7162(MAXA= 36000) NBOND= 5740(MAXB= 36000)
NTHETA= 6569(MAXT= 36000) NGRP= 1631(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= 7810(MAXA= 36000) NBOND= 6172(MAXB= 36000)
NTHETA= 6785(MAXT= 36000) NGRP= 1847(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= 7378(MAXA= 36000) NBOND= 5884(MAXB= 36000)
NTHETA= 6641(MAXT= 36000) NGRP= 1703(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= 8026(MAXA= 36000) NBOND= 6316(MAXB= 36000)
NTHETA= 6857(MAXT= 36000) NGRP= 1919(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= 7522(MAXA= 36000) NBOND= 5980(MAXB= 36000)
NTHETA= 6689(MAXT= 36000) NGRP= 1751(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= 8170(MAXA= 36000) NBOND= 6412(MAXB= 36000)
NTHETA= 6905(MAXT= 36000) NGRP= 1967(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= 7696(MAXA= 36000) NBOND= 6096(MAXB= 36000)
NTHETA= 6747(MAXT= 36000) NGRP= 1809(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= 8344(MAXA= 36000) NBOND= 6528(MAXB= 36000)
NTHETA= 6963(MAXT= 36000) NGRP= 2025(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= 7696(MAXA= 36000) NBOND= 6096(MAXB= 36000)
NTHETA= 6747(MAXT= 36000) NGRP= 1809(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= 8344(MAXA= 36000) NBOND= 6528(MAXB= 36000)
NTHETA= 6963(MAXT= 36000) NGRP= 2025(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= 7849(MAXA= 36000) NBOND= 6198(MAXB= 36000)
NTHETA= 6798(MAXT= 36000) NGRP= 1860(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= 8497(MAXA= 36000) NBOND= 6630(MAXB= 36000)
NTHETA= 7014(MAXT= 36000) NGRP= 2076(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= 8080(MAXA= 36000) NBOND= 6352(MAXB= 36000)
NTHETA= 6875(MAXT= 36000) NGRP= 1937(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000)
NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 8125(MAXA= 36000) NBOND= 6382(MAXB= 36000)
NTHETA= 6890(MAXT= 36000) NGRP= 1952(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= 8773(MAXA= 36000) NBOND= 6814(MAXB= 36000)
NTHETA= 7106(MAXT= 36000) NGRP= 2168(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= 8125(MAXA= 36000) NBOND= 6382(MAXB= 36000)
NTHETA= 6890(MAXT= 36000) NGRP= 1952(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= 8773(MAXA= 36000) NBOND= 6814(MAXB= 36000)
NTHETA= 7106(MAXT= 36000) NGRP= 2168(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= 8146(MAXA= 36000) NBOND= 6396(MAXB= 36000)
NTHETA= 6897(MAXT= 36000) NGRP= 1959(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= 8794(MAXA= 36000) NBOND= 6828(MAXB= 36000)
NTHETA= 7113(MAXT= 36000) NGRP= 2175(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= 8233(MAXA= 36000) NBOND= 6454(MAXB= 36000)
NTHETA= 6926(MAXT= 36000) NGRP= 1988(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= 8881(MAXA= 36000) NBOND= 6886(MAXB= 36000)
NTHETA= 7142(MAXT= 36000) NGRP= 2204(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= 8233(MAXA= 36000) NBOND= 6454(MAXB= 36000)
NTHETA= 6926(MAXT= 36000) NGRP= 1988(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= 8881(MAXA= 36000) NBOND= 6886(MAXB= 36000)
NTHETA= 7142(MAXT= 36000) NGRP= 2204(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= 8233(MAXA= 36000) NBOND= 6454(MAXB= 36000)
NTHETA= 6926(MAXT= 36000) NGRP= 1988(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= 8881(MAXA= 36000) NBOND= 6886(MAXB= 36000)
NTHETA= 7142(MAXT= 36000) NGRP= 2204(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= 8233(MAXA= 36000) NBOND= 6454(MAXB= 36000)
NTHETA= 6926(MAXT= 36000) NGRP= 1988(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= 8881(MAXA= 36000) NBOND= 6886(MAXB= 36000)
NTHETA= 7142(MAXT= 36000) NGRP= 2204(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= 8242(MAXA= 36000) NBOND= 6460(MAXB= 36000)
NTHETA= 6929(MAXT= 36000) NGRP= 1991(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= 8890(MAXA= 36000) NBOND= 6892(MAXB= 36000)
NTHETA= 7145(MAXT= 36000) NGRP= 2207(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= 8242(MAXA= 36000) NBOND= 6460(MAXB= 36000)
NTHETA= 6929(MAXT= 36000) NGRP= 1991(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= 8890(MAXA= 36000) NBOND= 6892(MAXB= 36000)
NTHETA= 7145(MAXT= 36000) NGRP= 2207(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= 8242(MAXA= 36000) NBOND= 6460(MAXB= 36000)
NTHETA= 6929(MAXT= 36000) NGRP= 1991(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= 8890(MAXA= 36000) NBOND= 6892(MAXB= 36000)
NTHETA= 7145(MAXT= 36000) NGRP= 2207(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= 8245(MAXA= 36000) NBOND= 6462(MAXB= 36000)
NTHETA= 6930(MAXT= 36000) NGRP= 1992(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= 8893(MAXA= 36000) NBOND= 6894(MAXB= 36000)
NTHETA= 7146(MAXT= 36000) NGRP= 2208(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= 8254(MAXA= 36000) NBOND= 6468(MAXB= 36000)
NTHETA= 6933(MAXT= 36000) NGRP= 1995(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= 8902(MAXA= 36000) NBOND= 6900(MAXB= 36000)
NTHETA= 7149(MAXT= 36000) NGRP= 2211(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= 8254(MAXA= 36000) NBOND= 6468(MAXB= 36000)
NTHETA= 6933(MAXT= 36000) NGRP= 1995(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= 8902(MAXA= 36000) NBOND= 6900(MAXB= 36000)
NTHETA= 7149(MAXT= 36000) NGRP= 2211(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= 8254(MAXA= 36000) NBOND= 6468(MAXB= 36000)
NTHETA= 6933(MAXT= 36000) NGRP= 1995(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= 8902(MAXA= 36000) NBOND= 6900(MAXB= 36000)
NTHETA= 7149(MAXT= 36000) NGRP= 2211(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= 8281(MAXA= 36000) NBOND= 6486(MAXB= 36000)
NTHETA= 6942(MAXT= 36000) NGRP= 2004(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= 8929(MAXA= 36000) NBOND= 6918(MAXB= 36000)
NTHETA= 7158(MAXT= 36000) NGRP= 2220(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= 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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
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)
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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
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)
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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
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)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8407(MAXA= 36000) NBOND= 6570(MAXB= 36000)
NTHETA= 6984(MAXT= 36000) NGRP= 2046(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= 9055(MAXA= 36000) NBOND= 7002(MAXB= 36000)
NTHETA= 7200(MAXT= 36000) NGRP= 2262(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= 8536(MAXA= 36000) NBOND= 6656(MAXB= 36000)
NTHETA= 7027(MAXT= 36000) NGRP= 2089(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= 9184(MAXA= 36000) NBOND= 7088(MAXB= 36000)
NTHETA= 7243(MAXT= 36000) NGRP= 2305(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= 8536(MAXA= 36000) NBOND= 6656(MAXB= 36000)
NTHETA= 7027(MAXT= 36000) NGRP= 2089(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= 9184(MAXA= 36000) NBOND= 7088(MAXB= 36000)
NTHETA= 7243(MAXT= 36000) NGRP= 2305(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= 8536(MAXA= 36000) NBOND= 6656(MAXB= 36000)
NTHETA= 7027(MAXT= 36000) NGRP= 2089(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= 9184(MAXA= 36000) NBOND= 7088(MAXB= 36000)
NTHETA= 7243(MAXT= 36000) NGRP= 2305(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= 8629(MAXA= 36000) NBOND= 6718(MAXB= 36000)
NTHETA= 7058(MAXT= 36000) NGRP= 2120(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= 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)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8926(MAXA= 36000) NBOND= 6916(MAXB= 36000)
NTHETA= 7157(MAXT= 36000) NGRP= 2219(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= 9574(MAXA= 36000) NBOND= 7348(MAXB= 36000)
NTHETA= 7373(MAXT= 36000) NGRP= 2435(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= 8968(MAXA= 36000) NBOND= 6944(MAXB= 36000)
NTHETA= 7171(MAXT= 36000) NGRP= 2233(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= 9616(MAXA= 36000) NBOND= 7376(MAXB= 36000)
NTHETA= 7387(MAXT= 36000) NGRP= 2449(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= 8968(MAXA= 36000) NBOND= 6944(MAXB= 36000)
NTHETA= 7171(MAXT= 36000) NGRP= 2233(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= 9616(MAXA= 36000) NBOND= 7376(MAXB= 36000)
NTHETA= 7387(MAXT= 36000) NGRP= 2449(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= 8977(MAXA= 36000) NBOND= 6950(MAXB= 36000)
NTHETA= 7174(MAXT= 36000) NGRP= 2236(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= 9625(MAXA= 36000) NBOND= 7382(MAXB= 36000)
NTHETA= 7390(MAXT= 36000) NGRP= 2452(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9178(MAXA= 36000) NBOND= 7084(MAXB= 36000)
NTHETA= 7241(MAXT= 36000) NGRP= 2303(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= 9826(MAXA= 36000) NBOND= 7516(MAXB= 36000)
NTHETA= 7457(MAXT= 36000) NGRP= 2519(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= 9181(MAXA= 36000) NBOND= 7086(MAXB= 36000)
NTHETA= 7242(MAXT= 36000) NGRP= 2304(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= 9829(MAXA= 36000) NBOND= 7518(MAXB= 36000)
NTHETA= 7458(MAXT= 36000) NGRP= 2520(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= 9181(MAXA= 36000) NBOND= 7086(MAXB= 36000)
NTHETA= 7242(MAXT= 36000) NGRP= 2304(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= 9829(MAXA= 36000) NBOND= 7518(MAXB= 36000)
NTHETA= 7458(MAXT= 36000) NGRP= 2520(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= 9181(MAXA= 36000) NBOND= 7086(MAXB= 36000)
NTHETA= 7242(MAXT= 36000) NGRP= 2304(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= 9829(MAXA= 36000) NBOND= 7518(MAXB= 36000)
NTHETA= 7458(MAXT= 36000) NGRP= 2520(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= 9181(MAXA= 36000) NBOND= 7086(MAXB= 36000)
NTHETA= 7242(MAXT= 36000) NGRP= 2304(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= 9829(MAXA= 36000) NBOND= 7518(MAXB= 36000)
NTHETA= 7458(MAXT= 36000) NGRP= 2520(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= 9187(MAXA= 36000) NBOND= 7090(MAXB= 36000)
NTHETA= 7244(MAXT= 36000) NGRP= 2306(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= 9835(MAXA= 36000) NBOND= 7522(MAXB= 36000)
NTHETA= 7460(MAXT= 36000) NGRP= 2522(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= 9187(MAXA= 36000) NBOND= 7090(MAXB= 36000)
NTHETA= 7244(MAXT= 36000) NGRP= 2306(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= 9835(MAXA= 36000) NBOND= 7522(MAXB= 36000)
NTHETA= 7460(MAXT= 36000) NGRP= 2522(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= 9187(MAXA= 36000) NBOND= 7090(MAXB= 36000)
NTHETA= 7244(MAXT= 36000) NGRP= 2306(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= 9187(MAXA= 36000) NBOND= 7090(MAXB= 36000)
NTHETA= 7244(MAXT= 36000) NGRP= 2306(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 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 3 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 1 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN: 2 atoms have been selected out of 9187
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 9187
SELRPN> (segi " " and resi 12 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 12 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 12 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -71 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 12 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 12 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 12 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 13 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -33 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 16 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -101 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 138 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -128 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 149 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -118 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 141 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -122 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 134 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 21 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 21 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -112 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 21 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 21 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 22 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 136 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -70 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 26 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -22 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -31 6 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -42 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -45 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -71 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 35 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 35 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 35 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 35 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 36 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -25 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 40 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 133 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -83 26 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 120 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -113 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -120 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 133 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -96 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 146 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -113 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 128 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -115 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 119 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 48 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 48 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 49 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 142 9 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 49 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 50 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 50 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -127 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 50 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 159 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 51 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -153 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 51 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 154 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 52 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 52 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -116 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 52 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 52 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 53 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 138 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 52 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 53 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 53 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 53 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -127 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 53 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 53 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 53 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 54 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 152 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 53 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 54 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 54 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 54 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -124 34 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 54 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 54 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 54 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 55 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 146 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 58 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 59 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 59 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 59 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -132 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 59 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 59 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 59 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 60 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 145 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 63 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 64 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 64 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 64 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -136 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 64 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 64 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 64 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 65 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 156 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 65 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 66 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 66 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -100 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 66 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 66 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 123 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 67 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 67 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 67 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 67 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 68 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -25 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 69 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 70 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 70 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -135 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 70 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 146 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 71 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -129 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 71 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 131 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 72 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 72 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -101 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 72 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 72 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 73 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 141 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 73 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 74 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 74 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 74 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -134 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 74 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 74 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 74 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 75 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 155 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 74 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 75 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 75 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -124 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 75 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 75 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 133 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 76 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -106 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 76 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 116 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 77 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 77 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -100 28 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 77 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 77 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 78 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 149 29 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 79 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 80 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 80 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -90 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 80 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 170 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 81 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 81 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -37 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 82 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 82 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 83 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 83 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 84 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 84 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 85 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 85 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 86 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 86 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 87 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 87 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 88 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 88 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 89 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 89 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 89 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 89 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 90 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 89 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 90 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 90 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 90 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 90 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 90 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 90 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 91 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -45 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 90 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 91 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 91 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 91 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 91 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 91 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 91 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 92 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -34 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 91 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 92 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 92 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 92 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -75 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 92 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 92 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 92 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 93 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -33 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 92 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 93 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 93 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 93 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -72 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 93 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 93 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 93 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 94 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -35 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 94 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 95 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 95 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 95 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -123 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 95 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 95 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 95 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 96 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 155 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 95 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 96 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 96 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 96 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -141 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 96 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 96 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 96 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 97 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 146 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 96 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 97 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 97 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 97 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -100 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 97 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 97 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 97 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 98 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 125 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 97 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 98 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 98 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 98 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -122 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 98 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 98 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 98 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 99 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 145 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 98 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 99 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 99 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 99 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -99 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 99 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 99 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 99 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 100 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 99 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 100 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 100 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 100 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -135 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 100 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 100 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 100 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 101 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 161 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 101 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 102 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 102 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 102 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -126 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 102 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 102 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 102 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 103 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 154 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 102 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 103 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 103 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 103 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -107 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 103 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 103 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 103 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 104 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 130 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 109 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 110 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 110 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 110 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -88 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 110 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 110 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 110 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 111 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 136 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 110 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 111 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 111 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 111 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -125 32 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 111 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 111 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 111 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 112 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 147 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 111 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 112 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 112 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 112 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -103 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 112 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 112 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 112 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 113 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 131 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 112 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 113 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 113 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 113 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -136 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 113 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 113 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 113 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 114 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 160 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 113 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 114 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 114 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 114 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -118 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 114 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 114 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 114 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 115 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 149 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 114 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 115 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 115 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 115 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -134 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 115 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 115 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 115 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 116 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 147 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 115 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 116 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 116 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 116 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -111 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 116 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 116 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 116 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 117 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 124 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 116 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 117 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 117 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 117 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -123 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 117 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 117 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 117 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 118 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 135 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 117 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 118 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 118 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 118 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -99 30 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 118 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 118 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 118 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 119 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 136 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 118 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 119 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 119 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 119 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 119 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 119 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 119 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 120 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -31 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 128 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 129 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 129 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 129 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -102 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 129 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 129 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 129 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 130 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 139 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 129 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 130 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 130 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 130 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -98 29 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 130 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 130 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 130 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 131 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 140 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 131 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 132 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 132 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 132 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 132 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 132 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 132 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 133 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 132 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 133 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 133 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 133 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 133 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 133 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 133 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 134 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 133 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 134 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 134 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 134 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -69 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 134 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 134 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 134 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 135 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -44 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 134 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 135 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 135 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 135 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 135 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 135 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 135 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 136 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 135 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 136 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 136 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 136 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 136 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 136 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 136 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 137 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 136 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 137 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 137 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 137 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 137 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 137 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 137 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 138 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 137 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 138 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 138 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 138 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -80 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 138 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 138 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 138 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 139 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -27 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 138 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 139 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 139 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 139 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -85 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 139 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 139 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 139 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 140 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -23 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 139 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 140 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 140 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 140 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 140 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 140 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 140 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 141 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -45 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 140 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 141 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 141 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 141 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 141 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 141 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 141 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 142 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 141 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 142 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 142 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 142 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 142 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 142 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 142 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 143 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 142 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 143 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 143 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 143 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 143 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 143 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 143 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 144 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 143 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 144 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 144 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 144 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 144 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 144 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 144 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 145 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -44 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 144 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 145 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 145 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 145 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 145 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 145 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 145 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 146 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 145 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 146 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 146 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 146 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -70 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 146 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 146 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 146 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 147 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -37 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 146 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 147 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 147 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 147 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 147 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 147 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 147 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 148 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 147 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 148 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 148 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 148 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 148 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 148 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 148 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 149 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 148 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 149 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 149 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 149 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 149 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 149 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 149 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 150 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 149 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 150 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 150 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 150 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 150 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 150 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 150 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 151 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 150 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 151 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 151 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 151 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 151 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 151 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 151 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 152 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 151 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 152 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 152 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 152 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 152 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 152 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 152 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 153 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 152 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 153 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 153 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 153 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 153 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 153 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 153 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 154 and name n )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 153 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 154 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 154 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 154 and name c )
SELRPN: 1 atoms have been selected out of 9187
force-constant= 1 -71 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 154 and name n )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 154 and name ca )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 154 and name c )
SELRPN: 1 atoms have been selected out of 9187
SELRPN> (segi " " and resi 155 and name n )
SELRPN: 1 atoms have been selected out of 9187
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 $ACCEPT set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant
X-PLOR> parameter
PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN
SELRPN: 6393 atoms have been selected out of 9187
SELRPN: 6393 atoms have been selected out of 9187
SELRPN: 6393 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> ! reduce improper and angle force constant for some atoms
X-PLOR> evaluate ($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 9187
SELRPN: 2794 atoms have been selected out of 9187
SELRPN: 2794 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
X-PLOR> minimize powell nstep=40 drop=100 end
POWELL: number of degrees of freedom= 19179
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 22059 exclusions, 7197 interactions(1-4) and 14862 GB exclusions
NBONDS: found 878165 intra-atom interactions
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-18661.101 grad(E)=10.381 E(BOND)=2.989 E(ANGL)=5.006 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1462.972 E(ELEC)=-21416.716 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-18755.021 grad(E)=9.341 E(BOND)=5.425 E(ANGL)=8.539 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1454.459 E(ELEC)=-21508.092 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 3 ------ stepsize= 0.0003 -----------------------
| Etotal =-19074.354 grad(E)=7.687 E(BOND)=173.031 E(ANGL)=246.506 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1395.471 E(ELEC)=-22174.010 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-19379.194 grad(E)=5.810 E(BOND)=400.931 E(ANGL)=106.441 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1356.332 E(ELEC)=-22527.546 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-19511.558 grad(E)=6.407 E(BOND)=827.247 E(ANGL)=20.963 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1313.461 E(ELEC)=-22957.878 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 6 ------ stepsize= 0.0007 -----------------------
| Etotal =-19936.486 grad(E)=5.693 E(BOND)=903.102 E(ANGL)=25.838 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1318.279 E(ELEC)=-23468.354 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 7 ------ stepsize= 0.0013 -----------------------
| Etotal =-20206.778 grad(E)=8.527 E(BOND)=1456.849 E(ANGL)=65.706 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1355.118 E(ELEC)=-24369.099 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 8 ------ stepsize= 0.0010 -----------------------
| Etotal =-20870.953 grad(E)=11.988 E(BOND)=1197.325 E(ANGL)=183.540 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1453.062 E(ELEC)=-24989.528 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-20872.650 grad(E)=11.479 E(BOND)=1197.719 E(ANGL)=159.690 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1445.756 E(ELEC)=-24960.463 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 10 ------ stepsize= 0.0004 -----------------------
| Etotal =-21597.615 grad(E)=8.931 E(BOND)=1117.385 E(ANGL)=140.150 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1535.739 E(ELEC)=-25675.537 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-21598.044 grad(E)=8.762 E(BOND)=1113.621 E(ANGL)=130.567 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1532.347 E(ELEC)=-25659.227 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 12 ------ stepsize= 0.0004 -----------------------
| Etotal =-21867.493 grad(E)=7.076 E(BOND)=665.955 E(ANGL)=91.893 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1511.048 E(ELEC)=-25421.038 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 13 ------ stepsize= -0.0001 -----------------------
| Etotal =-21883.428 grad(E)=5.755 E(BOND)=727.578 E(ANGL)=56.944 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1514.342 E(ELEC)=-25466.940 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0003 -----------------------
| Etotal =-22009.454 grad(E)=4.782 E(BOND)=572.292 E(ANGL)=27.691 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1508.912 E(ELEC)=-25402.998 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 15 ------ stepsize= 0.0003 -----------------------
| Etotal =-22042.759 grad(E)=5.566 E(BOND)=478.192 E(ANGL)=38.274 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1505.211 E(ELEC)=-25349.084 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 878559 intra-atom interactions
--------------- cycle= 16 ------ stepsize= 0.0006 -----------------------
| Etotal =-22152.377 grad(E)=6.301 E(BOND)=355.800 E(ANGL)=191.742 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1479.243 E(ELEC)=-25463.809 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 17 ------ stepsize= -0.0001 -----------------------
| Etotal =-22158.532 grad(E)=5.521 E(BOND)=373.785 E(ANGL)=141.868 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1483.516 E(ELEC)=-25442.349 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 18 ------ stepsize= 0.0005 -----------------------
| Etotal =-22336.436 grad(E)=5.205 E(BOND)=298.121 E(ANGL)=133.755 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1470.768 E(ELEC)=-25523.728 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 19 ------ stepsize= 0.0011 -----------------------
| Etotal =-22498.329 grad(E)=7.038 E(BOND)=316.246 E(ANGL)=138.635 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1463.714 E(ELEC)=-25701.571 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0008 -----------------------
| Etotal =-22825.797 grad(E)=8.049 E(BOND)=614.442 E(ANGL)=99.662 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1418.880 E(ELEC)=-26243.429 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0000 -----------------------
| Etotal =-22826.169 grad(E)=7.896 E(BOND)=599.905 E(ANGL)=95.618 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1419.460 E(ELEC)=-26225.799 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-23007.964 grad(E)=6.618 E(BOND)=1071.204 E(ANGL)=76.106 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1357.182 E(ELEC)=-26797.104 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 23 ------ stepsize= -0.0002 -----------------------
| Etotal =-23053.778 grad(E)=4.874 E(BOND)=877.291 E(ANGL)=31.564 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1373.101 E(ELEC)=-26620.383 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 24 ------ stepsize= 0.0003 -----------------------
| Etotal =-23126.304 grad(E)=4.415 E(BOND)=792.476 E(ANGL)=34.561 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1367.023 E(ELEC)=-26605.012 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 25 ------ stepsize= 0.0006 -----------------------
| Etotal =-23170.968 grad(E)=5.048 E(BOND)=711.939 E(ANGL)=54.730 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1358.110 E(ELEC)=-26580.395 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 26 ------ stepsize= 0.0007 -----------------------
| Etotal =-23277.173 grad(E)=6.163 E(BOND)=522.679 E(ANGL)=85.812 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1373.104 E(ELEC)=-26543.416 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 27 ------ stepsize= -0.0001 -----------------------
| Etotal =-23278.406 grad(E)=5.787 E(BOND)=537.479 E(ANGL)=75.188 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1371.242 E(ELEC)=-26546.963 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 28 ------ stepsize= 0.0004 -----------------------
| Etotal =-23435.408 grad(E)=5.042 E(BOND)=470.319 E(ANGL)=78.446 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1412.265 E(ELEC)=-26681.086 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 29 ------ stepsize= 0.0004 -----------------------
| Etotal =-23475.563 grad(E)=5.698 E(BOND)=471.415 E(ANGL)=107.828 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1460.178 E(ELEC)=-26799.632 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 0.0008 -----------------------
| Etotal =-23500.600 grad(E)=9.024 E(BOND)=484.825 E(ANGL)=154.749 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1495.826 E(ELEC)=-26920.648 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 31 ------ stepsize= -0.0004 -----------------------
| Etotal =-23573.865 grad(E)=5.252 E(BOND)=464.772 E(ANGL)=62.231 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1477.316 E(ELEC)=-26862.833 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 32 ------ stepsize= 0.0004 -----------------------
| Etotal =-23702.942 grad(E)=4.362 E(BOND)=537.722 E(ANGL)=45.991 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1501.491 E(ELEC)=-27072.794 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 879020 intra-atom interactions
--------------- cycle= 33 ------ stepsize= 0.0006 -----------------------
| Etotal =-23767.353 grad(E)=5.467 E(BOND)=737.253 E(ANGL)=68.205 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1549.088 E(ELEC)=-27406.547 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 34 ------ stepsize= 0.0010 -----------------------
| Etotal =-23873.470 grad(E)=6.073 E(BOND)=1033.118 E(ANGL)=67.740 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1676.988 E(ELEC)=-27935.964 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 35 ------ stepsize= -0.0003 -----------------------
| Etotal =-23890.446 grad(E)=5.288 E(BOND)=920.288 E(ANGL)=52.037 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1633.547 E(ELEC)=-27780.966 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 36 ------ stepsize= 0.0007 -----------------------
| Etotal =-24060.340 grad(E)=5.120 E(BOND)=713.778 E(ANGL)=41.818 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1704.244 E(ELEC)=-27804.827 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 37 ------ stepsize= 0.0002 -----------------------
| Etotal =-24072.504 grad(E)=5.985 E(BOND)=665.573 E(ANGL)=58.049 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1732.809 E(ELEC)=-27813.583 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0006 -----------------------
| Etotal =-24198.382 grad(E)=5.496 E(BOND)=406.618 E(ANGL)=106.004 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1735.315 E(ELEC)=-27730.967 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 39 ------ stepsize= -0.0001 -----------------------
| Etotal =-24210.859 grad(E)=4.830 E(BOND)=445.015 E(ANGL)=75.589 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1733.971 E(ELEC)=-27750.082 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 40 ------ stepsize= 0.0005 -----------------------
| Etotal =-24290.096 grad(E)=4.683 E(BOND)=446.477 E(ANGL)=86.108 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1714.830 E(ELEC)=-27822.160 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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 |
-------------------------------------------------------------------------------
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 9187
X-PLOR> vector do (refx=x) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refy=y) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refz=z) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> restraints harmonic
HARMonic> exponent = 2
HARMonic> end
X-PLOR> vector do (harmonic = 0) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (harmonic = 10) (not name h*)
SELRPN: 3544 atoms have been selected out of 9187
X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO)
SELRPN: 0 atoms have been selected out of 9187
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z )
SELRPN: 0 atoms have been selected out of 9187
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X )
SELRPN: 0 atoms have been selected out of 9187
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y )
SELRPN: 0 atoms have been selected out of 9187
X-PLOR>
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
CONS> interaction ( resname ANI) ( resname ANI)
SELRPN: 0 atoms have been selected out of 9187
SELRPN: 0 atoms have been selected out of 9187
CONS> end
X-PLOR>
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 27561
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 22059 exclusions, 7197 interactions(1-4) and 14862 GB exclusions
NBONDS: found 879351 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 =-24290.096 grad(E)=4.683 E(BOND)=446.477 E(ANGL)=86.108 |
| E(DIHE)=1189.246 E(IMPR)=0.019 E(VDW )=1714.830 E(ELEC)=-27822.160 |
| E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=89.957 |
| 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= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-24299.886 grad(E)=4.490 E(BOND)=446.887 E(ANGL)=83.942 |
| E(DIHE)=1188.999 E(IMPR)=0.019 E(VDW )=1712.054 E(ELEC)=-27826.670 |
| E(HARM)=0.001 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=89.609 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0001 -----------------------
| Etotal =-24369.068 grad(E)=3.308 E(BOND)=461.766 E(ANGL)=71.150 |
| E(DIHE)=1186.783 E(IMPR)=0.077 E(VDW )=1687.593 E(ELEC)=-27867.232 |
| E(HARM)=0.114 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=86.492 |
| 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= 4 ------ stepsize= 0.0002 -----------------------
| Etotal =-24409.238 grad(E)=4.503 E(BOND)=523.852 E(ANGL)=74.954 |
| E(DIHE)=1183.395 E(IMPR)=0.356 E(VDW )=1651.784 E(ELEC)=-27929.410 |
| E(HARM)=0.645 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=81.760 |
| 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= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-24593.953 grad(E)=3.447 E(BOND)=601.830 E(ANGL)=74.675 |
| E(DIHE)=1178.325 E(IMPR)=2.576 E(VDW )=1585.623 E(ELEC)=-28112.393 |
| E(HARM)=2.647 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=68.231 |
| 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= 6 ------ stepsize= 0.0008 -----------------------
| Etotal =-24748.092 grad(E)=5.225 E(BOND)=893.183 E(ANGL)=122.661 |
| E(DIHE)=1168.428 E(IMPR)=13.727 E(VDW )=1472.464 E(ELEC)=-28490.145 |
| E(HARM)=12.921 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=44.482 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0009 -----------------------
| Etotal =-24772.467 grad(E)=10.462 E(BOND)=1188.391 E(ANGL)=294.361 |
| E(DIHE)=1157.403 E(IMPR)=48.554 E(VDW )=1357.867 E(ELEC)=-28901.207 |
| E(HARM)=47.856 E(CDIH)=16.003 E(NCS )=0.000 E(NOE )=18.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= -0.0004 -----------------------
| Etotal =-24925.030 grad(E)=4.873 E(BOND)=927.499 E(ANGL)=187.009 |
| E(DIHE)=1162.157 E(IMPR)=29.420 E(VDW )=1405.695 E(ELEC)=-28705.794 |
| E(HARM)=27.867 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=28.401 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 879405 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 9 ------ stepsize= 0.0005 -----------------------
| Etotal =-25115.631 grad(E)=3.737 E(BOND)=756.956 E(ANGL)=234.770 |
| E(DIHE)=1155.992 E(IMPR)=45.322 E(VDW )=1359.599 E(ELEC)=-28740.553 |
| E(HARM)=47.033 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=17.687 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0001 -----------------------
| Etotal =-25127.223 grad(E)=4.643 E(BOND)=734.716 E(ANGL)=259.376 |
| E(DIHE)=1154.273 E(IMPR)=51.113 E(VDW )=1347.371 E(ELEC)=-28751.246 |
| E(HARM)=54.398 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=15.356 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0006 -----------------------
| Etotal =-25260.998 grad(E)=4.604 E(BOND)=564.714 E(ANGL)=352.559 |
| E(DIHE)=1147.825 E(IMPR)=68.702 E(VDW )=1299.084 E(ELEC)=-28793.868 |
| E(HARM)=85.629 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=10.778 |
| 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= 12 ------ stepsize= -0.0001 -----------------------
| Etotal =-25271.347 grad(E)=3.503 E(BOND)=571.285 E(ANGL)=327.511 |
| E(DIHE)=1149.080 E(IMPR)=64.663 E(VDW )=1308.080 E(ELEC)=-28785.042 |
| E(HARM)=78.224 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=11.110 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0005 -----------------------
| Etotal =-25358.250 grad(E)=3.116 E(BOND)=526.347 E(ANGL)=328.225 |
| E(DIHE)=1147.472 E(IMPR)=67.787 E(VDW )=1284.084 E(ELEC)=-28817.794 |
| E(HARM)=92.868 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=10.916 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0000 -----------------------
| Etotal =-25358.556 grad(E)=3.305 E(BOND)=527.698 E(ANGL)=328.883 |
| E(DIHE)=1147.374 E(IMPR)=68.012 E(VDW )=1282.675 E(ELEC)=-28819.831 |
| E(HARM)=93.874 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=10.918 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0005 -----------------------
| Etotal =-25452.860 grad(E)=2.992 E(BOND)=525.837 E(ANGL)=305.648 |
| E(DIHE)=1145.925 E(IMPR)=67.816 E(VDW )=1267.631 E(ELEC)=-28889.464 |
| E(HARM)=109.840 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=11.275 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0001 -----------------------
| Etotal =-25457.261 grad(E)=3.690 E(BOND)=540.018 E(ANGL)=303.550 |
| E(DIHE)=1145.573 E(IMPR)=67.978 E(VDW )=1264.109 E(ELEC)=-28908.054 |
| E(HARM)=114.629 E(CDIH)=3.522 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 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0005 -----------------------
| Etotal =-25580.846 grad(E)=3.162 E(BOND)=578.543 E(ANGL)=288.222 |
| E(DIHE)=1144.176 E(IMPR)=67.809 E(VDW )=1260.706 E(ELEC)=-29078.738 |
| E(HARM)=139.508 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=12.477 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0002 -----------------------
| Etotal =-25588.766 grad(E)=4.004 E(BOND)=611.810 E(ANGL)=291.316 |
| E(DIHE)=1143.834 E(IMPR)=68.284 E(VDW )=1260.692 E(ELEC)=-29134.542 |
| E(HARM)=148.818 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=12.929 |
| 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 879653 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 19 ------ stepsize= 0.0006 -----------------------
| Etotal =-25688.849 grad(E)=3.838 E(BOND)=679.871 E(ANGL)=272.152 |
| E(DIHE)=1143.959 E(IMPR)=70.870 E(VDW )=1273.772 E(ELEC)=-29342.440 |
| E(HARM)=190.162 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=15.438 |
| 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= 20 ------ stepsize= -0.0001 -----------------------
| Etotal =-25694.967 grad(E)=3.017 E(BOND)=648.105 E(ANGL)=271.204 |
| E(DIHE)=1143.845 E(IMPR)=70.056 E(VDW )=1270.510 E(ELEC)=-29302.204 |
| E(HARM)=181.383 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=14.875 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0005 -----------------------
| Etotal =-25757.806 grad(E)=2.806 E(BOND)=659.915 E(ANGL)=259.803 |
| E(DIHE)=1142.613 E(IMPR)=70.822 E(VDW )=1277.707 E(ELEC)=-29389.208 |
| E(HARM)=201.467 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=15.646 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0000 -----------------------
| Etotal =-25757.939 grad(E)=2.936 E(BOND)=662.762 E(ANGL)=259.651 |
| E(DIHE)=1142.558 E(IMPR)=70.873 E(VDW )=1278.108 E(ELEC)=-29393.401 |
| E(HARM)=202.495 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=15.687 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0005 -----------------------
| Etotal =-25835.302 grad(E)=2.560 E(BOND)=678.105 E(ANGL)=259.293 |
| E(DIHE)=1140.497 E(IMPR)=72.170 E(VDW )=1280.624 E(ELEC)=-29508.600 |
| E(HARM)=224.608 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=15.874 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0002 -----------------------
| Etotal =-25843.435 grad(E)=3.449 E(BOND)=703.762 E(ANGL)=263.936 |
| E(DIHE)=1139.648 E(IMPR)=72.937 E(VDW )=1282.491 E(ELEC)=-29560.191 |
| E(HARM)=235.381 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=16.028 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0005 -----------------------
| Etotal =-25943.309 grad(E)=2.884 E(BOND)=690.293 E(ANGL)=275.406 |
| E(DIHE)=1137.482 E(IMPR)=76.403 E(VDW )=1285.501 E(ELEC)=-29700.747 |
| E(HARM)=273.283 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=16.379 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0001 -----------------------
| Etotal =-25946.040 grad(E)=3.369 E(BOND)=698.583 E(ANGL)=281.624 |
| E(DIHE)=1137.131 E(IMPR)=77.253 E(VDW )=1286.630 E(ELEC)=-29728.219 |
| E(HARM)=281.396 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=16.529 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0006 -----------------------
| Etotal =-26012.656 grad(E)=3.917 E(BOND)=662.910 E(ANGL)=315.315 |
| E(DIHE)=1133.801 E(IMPR)=82.717 E(VDW )=1292.302 E(ELEC)=-29852.716 |
| E(HARM)=332.373 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=17.100 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= -0.0002 -----------------------
| Etotal =-26020.304 grad(E)=2.866 E(BOND)=654.135 E(ANGL)=302.835 |
| E(DIHE)=1134.517 E(IMPR)=81.187 E(VDW )=1290.315 E(ELEC)=-29822.448 |
| E(HARM)=319.204 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=16.892 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0005 -----------------------
| Etotal =-26083.145 grad(E)=2.348 E(BOND)=615.169 E(ANGL)=322.379 |
| E(DIHE)=1132.476 E(IMPR)=83.982 E(VDW )=1296.581 E(ELEC)=-29900.885 |
| E(HARM)=347.063 E(CDIH)=3.013 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 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0001 -----------------------
| Etotal =-26084.957 grad(E)=2.757 E(BOND)=615.479 E(ANGL)=328.114 |
| E(DIHE)=1132.087 E(IMPR)=84.638 E(VDW )=1298.097 E(ELEC)=-29916.724 |
| E(HARM)=353.021 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=17.138 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0006 -----------------------
| Etotal =-26146.529 grad(E)=2.801 E(BOND)=590.264 E(ANGL)=330.561 |
| E(DIHE)=1131.127 E(IMPR)=86.753 E(VDW )=1312.483 E(ELEC)=-30002.276 |
| E(HARM)=383.320 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=17.371 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0000 -----------------------
| Etotal =-26146.556 grad(E)=2.860 E(BOND)=590.696 E(ANGL)=330.800 |
| E(DIHE)=1131.108 E(IMPR)=86.809 E(VDW )=1312.818 E(ELEC)=-30004.116 |
| E(HARM)=384.009 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=17.379 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0005 -----------------------
| Etotal =-26219.265 grad(E)=2.589 E(BOND)=587.430 E(ANGL)=317.691 |
| E(DIHE)=1129.159 E(IMPR)=87.389 E(VDW )=1326.578 E(ELEC)=-30104.746 |
| E(HARM)=414.318 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=17.466 |
| 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= 34 ------ stepsize= 0.0001 -----------------------
| Etotal =-26221.729 grad(E)=3.095 E(BOND)=595.998 E(ANGL)=317.620 |
| E(DIHE)=1128.752 E(IMPR)=87.654 E(VDW )=1330.031 E(ELEC)=-30127.136 |
| E(HARM)=421.567 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=17.531 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0006 -----------------------
| Etotal =-26300.053 grad(E)=2.758 E(BOND)=626.534 E(ANGL)=320.135 |
| E(DIHE)=1126.243 E(IMPR)=87.514 E(VDW )=1348.594 E(ELEC)=-30292.056 |
| E(HARM)=459.715 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=18.113 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0000 -----------------------
| Etotal =-26300.180 grad(E)=2.867 E(BOND)=629.939 E(ANGL)=320.937 |
| E(DIHE)=1126.143 E(IMPR)=87.542 E(VDW )=1349.480 E(ELEC)=-30299.009 |
| E(HARM)=461.451 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=18.148 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0006 -----------------------
| Etotal =-26352.157 grad(E)=3.132 E(BOND)=659.277 E(ANGL)=313.828 |
| E(DIHE)=1125.441 E(IMPR)=86.583 E(VDW )=1372.428 E(ELEC)=-30426.004 |
| E(HARM)=493.722 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=19.048 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= -0.0001 -----------------------
| Etotal =-26354.912 grad(E)=2.521 E(BOND)=644.916 E(ANGL)=312.949 |
| E(DIHE)=1125.549 E(IMPR)=86.664 E(VDW )=1367.931 E(ELEC)=-30402.640 |
| E(HARM)=487.436 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=18.846 |
| 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= 39 ------ stepsize= 0.0005 -----------------------
| Etotal =-26405.894 grad(E)=2.133 E(BOND)=643.459 E(ANGL)=301.959 |
| E(DIHE)=1124.278 E(IMPR)=85.395 E(VDW )=1383.849 E(ELEC)=-30471.139 |
| E(HARM)=505.228 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=19.063 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 880410 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-26408.324 grad(E)=2.606 E(BOND)=651.562 E(ANGL)=300.744 |
| E(DIHE)=1123.950 E(IMPR)=85.157 E(VDW )=1388.450 E(ELEC)=-30489.825 |
| E(HARM)=510.416 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=19.162 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 27561
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-26918.740 grad(E)=2.674 E(BOND)=651.562 E(ANGL)=300.744 |
| E(DIHE)=1123.950 E(IMPR)=85.157 E(VDW )=1388.450 E(ELEC)=-30489.825 |
| E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=19.162 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0001 -----------------------
| Etotal =-26927.914 grad(E)=2.254 E(BOND)=645.586 E(ANGL)=300.336 |
| E(DIHE)=1123.806 E(IMPR)=85.253 E(VDW )=1388.152 E(ELEC)=-30492.051 |
| E(HARM)=0.004 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=19.108 |
| 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= 3 ------ stepsize= 0.0003 -----------------------
| Etotal =-26948.967 grad(E)=1.931 E(BOND)=637.327 E(ANGL)=300.973 |
| E(DIHE)=1123.090 E(IMPR)=85.764 E(VDW )=1386.735 E(ELEC)=-30503.292 |
| E(HARM)=0.138 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=18.845 |
| 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= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-26973.241 grad(E)=1.425 E(BOND)=626.076 E(ANGL)=298.652 |
| E(DIHE)=1122.522 E(IMPR)=86.526 E(VDW )=1386.438 E(ELEC)=-30513.728 |
| E(HARM)=0.334 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=18.439 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-26983.261 grad(E)=2.098 E(BOND)=626.383 E(ANGL)=299.295 |
| E(DIHE)=1121.888 E(IMPR)=87.513 E(VDW )=1386.305 E(ELEC)=-30525.949 |
| E(HARM)=0.791 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=18.006 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0006 -----------------------
| Etotal =-27024.342 grad(E)=1.883 E(BOND)=615.519 E(ANGL)=303.530 |
| E(DIHE)=1121.221 E(IMPR)=90.069 E(VDW )=1387.189 E(ELEC)=-30566.432 |
| E(HARM)=2.399 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=17.056 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0001 -----------------------
| Etotal =-27025.996 grad(E)=2.288 E(BOND)=617.959 E(ANGL)=306.876 |
| E(DIHE)=1121.081 E(IMPR)=90.772 E(VDW )=1387.590 E(ELEC)=-30576.318 |
| E(HARM)=2.975 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=16.856 |
| 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= 8 ------ stepsize= 0.0006 -----------------------
| Etotal =-27066.495 grad(E)=2.328 E(BOND)=628.918 E(ANGL)=335.522 |
| E(DIHE)=1119.544 E(IMPR)=94.647 E(VDW )=1387.238 E(ELEC)=-30661.444 |
| E(HARM)=7.111 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=15.972 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-27066.594 grad(E)=2.217 E(BOND)=627.140 E(ANGL)=333.633 |
| E(DIHE)=1119.611 E(IMPR)=94.447 E(VDW )=1387.206 E(ELEC)=-30657.434 |
| E(HARM)=6.864 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=16.007 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0006 -----------------------
| Etotal =-27108.329 grad(E)=2.105 E(BOND)=634.611 E(ANGL)=349.974 |
| E(DIHE)=1118.814 E(IMPR)=97.637 E(VDW )=1394.582 E(ELEC)=-30735.163 |
| E(HARM)=12.165 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=15.428 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0001 -----------------------
| Etotal =-27108.701 grad(E)=2.309 E(BOND)=638.145 E(ANGL)=352.336 |
| E(DIHE)=1118.739 E(IMPR)=98.001 E(VDW )=1395.447 E(ELEC)=-30743.203 |
| E(HARM)=12.833 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=15.379 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0006 -----------------------
| Etotal =-27154.209 grad(E)=2.315 E(BOND)=651.346 E(ANGL)=357.790 |
| E(DIHE)=1118.734 E(IMPR)=101.147 E(VDW )=1410.756 E(ELEC)=-30831.541 |
| E(HARM)=21.061 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=14.782 |
| 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= 13 ------ stepsize= 0.0001 -----------------------
| Etotal =-27154.553 grad(E)=2.520 E(BOND)=655.467 E(ANGL)=358.927 |
| E(DIHE)=1118.740 E(IMPR)=101.474 E(VDW )=1412.320 E(ELEC)=-30839.930 |
| E(HARM)=21.987 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=14.736 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0005 -----------------------
| Etotal =-27207.024 grad(E)=2.276 E(BOND)=667.502 E(ANGL)=362.740 |
| E(DIHE)=1117.673 E(IMPR)=104.669 E(VDW )=1432.964 E(ELEC)=-30942.855 |
| E(HARM)=34.425 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=13.988 |
| 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= 15 ------ stepsize= 0.0001 -----------------------
| Etotal =-27208.086 grad(E)=2.617 E(BOND)=674.729 E(ANGL)=364.960 |
| E(DIHE)=1117.513 E(IMPR)=105.246 E(VDW )=1436.629 E(ELEC)=-30959.904 |
| E(HARM)=36.837 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=13.890 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0006 -----------------------
| Etotal =-27266.980 grad(E)=2.332 E(BOND)=665.549 E(ANGL)=367.365 |
| E(DIHE)=1116.139 E(IMPR)=107.864 E(VDW )=1464.413 E(ELEC)=-31060.052 |
| E(HARM)=55.912 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=13.350 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0001 -----------------------
| Etotal =-27267.516 grad(E)=2.561 E(BOND)=668.197 E(ANGL)=368.979 |
| E(DIHE)=1116.009 E(IMPR)=108.174 E(VDW )=1467.553 E(ELEC)=-31070.660 |
| E(HARM)=58.220 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=13.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0006 -----------------------
| Etotal =-27312.595 grad(E)=2.791 E(BOND)=664.340 E(ANGL)=378.532 |
| E(DIHE)=1115.546 E(IMPR)=110.317 E(VDW )=1495.405 E(ELEC)=-31176.564 |
| E(HARM)=83.192 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=13.075 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= -0.0001 -----------------------
| Etotal =-27314.603 grad(E)=2.279 E(BOND)=657.836 E(ANGL)=375.260 |
| E(DIHE)=1115.609 E(IMPR)=109.907 E(VDW )=1490.314 E(ELEC)=-31158.277 |
| E(HARM)=78.499 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=13.092 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0005 -----------------------
| Etotal =-27356.652 grad(E)=2.173 E(BOND)=657.595 E(ANGL)=379.429 |
| E(DIHE)=1114.403 E(IMPR)=110.417 E(VDW )=1505.430 E(ELEC)=-31236.917 |
| E(HARM)=96.162 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=12.735 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0001 -----------------------
| Etotal =-27357.342 grad(E)=2.463 E(BOND)=661.593 E(ANGL)=380.788 |
| E(DIHE)=1114.236 E(IMPR)=110.519 E(VDW )=1507.785 E(ELEC)=-31248.458 |
| E(HARM)=98.952 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=12.694 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-27415.739 grad(E)=2.228 E(BOND)=651.413 E(ANGL)=376.056 |
| E(DIHE)=1112.404 E(IMPR)=109.734 E(VDW )=1526.886 E(ELEC)=-31329.852 |
| E(HARM)=120.834 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=12.319 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0003 -----------------------
| Etotal =-27425.035 grad(E)=3.215 E(BOND)=662.913 E(ANGL)=377.690 |
| E(DIHE)=1111.392 E(IMPR)=109.510 E(VDW )=1539.067 E(ELEC)=-31378.340 |
| E(HARM)=135.257 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=12.185 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 881525 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 24 ------ stepsize= 0.0005 -----------------------
| Etotal =-27505.514 grad(E)=2.517 E(BOND)=647.014 E(ANGL)=369.769 |
| E(DIHE)=1110.043 E(IMPR)=108.972 E(VDW )=1575.057 E(ELEC)=-31511.465 |
| E(HARM)=177.732 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=12.276 |
| 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= 25 ------ stepsize= 0.0001 -----------------------
| Etotal =-27508.463 grad(E)=3.006 E(BOND)=653.688 E(ANGL)=371.075 |
| E(DIHE)=1109.768 E(IMPR)=109.040 E(VDW )=1584.137 E(ELEC)=-31542.804 |
| E(HARM)=188.783 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=12.366 |
| 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= 26 ------ stepsize= 0.0006 -----------------------
| Etotal =-27569.731 grad(E)=2.955 E(BOND)=665.659 E(ANGL)=375.687 |
| E(DIHE)=1107.281 E(IMPR)=109.487 E(VDW )=1623.063 E(ELEC)=-31710.114 |
| E(HARM)=243.340 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=12.977 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= -0.0001 -----------------------
| Etotal =-27571.392 grad(E)=2.514 E(BOND)=657.044 E(ANGL)=373.249 |
| E(DIHE)=1107.615 E(IMPR)=109.334 E(VDW )=1617.265 E(ELEC)=-31686.523 |
| E(HARM)=235.124 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=12.851 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0005 -----------------------
| Etotal =-27613.317 grad(E)=2.338 E(BOND)=669.948 E(ANGL)=365.970 |
| E(DIHE)=1106.014 E(IMPR)=109.622 E(VDW )=1635.239 E(ELEC)=-31784.038 |
| E(HARM)=268.040 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=13.349 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0000 -----------------------
| Etotal =-27613.400 grad(E)=2.238 E(BOND)=667.972 E(ANGL)=366.019 |
| E(DIHE)=1106.081 E(IMPR)=109.600 E(VDW )=1634.428 E(ELEC)=-31779.867 |
| E(HARM)=266.571 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=13.315 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0005 -----------------------
| Etotal =-27654.769 grad(E)=1.791 E(BOND)=681.044 E(ANGL)=356.059 |
| E(DIHE)=1105.453 E(IMPR)=109.565 E(VDW )=1640.190 E(ELEC)=-31853.870 |
| E(HARM)=290.330 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=14.144 |
| 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= 31 ------ stepsize= 0.0002 -----------------------
| Etotal =-27657.592 grad(E)=2.265 E(BOND)=693.518 E(ANGL)=354.652 |
| E(DIHE)=1105.252 E(IMPR)=109.638 E(VDW )=1642.547 E(ELEC)=-31879.183 |
| E(HARM)=298.852 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=14.514 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0006 -----------------------
| Etotal =-27696.865 grad(E)=2.475 E(BOND)=710.176 E(ANGL)=351.365 |
| E(DIHE)=1103.329 E(IMPR)=109.556 E(VDW )=1647.510 E(ELEC)=-31969.926 |
| E(HARM)=331.257 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=15.701 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= -0.0001 -----------------------
| Etotal =-27697.418 grad(E)=2.203 E(BOND)=705.231 E(ANGL)=350.802 |
| E(DIHE)=1103.522 E(IMPR)=109.523 E(VDW )=1646.837 E(ELEC)=-31960.337 |
| E(HARM)=327.679 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=15.551 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0006 -----------------------
| Etotal =-27731.531 grad(E)=2.325 E(BOND)=692.693 E(ANGL)=345.842 |
| E(DIHE)=1101.949 E(IMPR)=110.002 E(VDW )=1652.431 E(ELEC)=-32010.189 |
| E(HARM)=354.832 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=16.161 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0000 -----------------------
| Etotal =-27731.836 grad(E)=2.115 E(BOND)=691.477 E(ANGL)=345.662 |
| E(DIHE)=1102.075 E(IMPR)=109.931 E(VDW )=1651.863 E(ELEC)=-32005.876 |
| E(HARM)=352.389 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=16.098 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0005 -----------------------
| Etotal =-27768.693 grad(E)=1.754 E(BOND)=663.457 E(ANGL)=344.523 |
| E(DIHE)=1101.250 E(IMPR)=110.993 E(VDW )=1659.014 E(ELEC)=-32043.583 |
| E(HARM)=375.227 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=16.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0001 -----------------------
| Etotal =-27769.635 grad(E)=2.035 E(BOND)=662.340 E(ANGL)=345.421 |
| E(DIHE)=1101.116 E(IMPR)=111.257 E(VDW )=1660.528 E(ELEC)=-32050.650 |
| E(HARM)=379.705 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=16.592 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0006 -----------------------
| Etotal =-27795.756 grad(E)=2.470 E(BOND)=654.476 E(ANGL)=347.164 |
| E(DIHE)=1100.189 E(IMPR)=113.606 E(VDW )=1667.924 E(ELEC)=-32103.496 |
| E(HARM)=404.380 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=16.686 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= -0.0001 -----------------------
| Etotal =-27797.611 grad(E)=1.922 E(BOND)=650.921 E(ANGL)=345.521 |
| E(DIHE)=1100.364 E(IMPR)=113.070 E(VDW )=1666.255 E(ELEC)=-32092.681 |
| E(HARM)=399.148 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=16.649 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0005 -----------------------
| Etotal =-27829.220 grad(E)=1.582 E(BOND)=654.269 E(ANGL)=345.119 |
| E(DIHE)=1098.961 E(IMPR)=115.546 E(VDW )=1666.339 E(ELEC)=-32144.023 |
| E(HARM)=415.218 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=16.159 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR>
X-PLOR> vector do (mass =50) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (mass=1000) (resname ani)
SELRPN: 0 atoms have been selected out of 9187
X-PLOR> vector do (fbeta = 0) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani)
SELRPN: 9187 atoms have been selected out of 9187
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3544 atoms have been selected out of 9187
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.64621 -0.60642 -13.01627
velocity [A/ps] : 0.00206 0.01659 0.00364
ang. mom. [amu A/ps] : 54860.79676 30914.40221 -62342.58007
kin. ener. [Kcal/mol] : 0.16071
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.64621 -0.60642 -13.01627
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-25539.162 E(kin)=2705.276 temperature=98.789 |
| Etotal =-28244.438 grad(E)=1.669 E(BOND)=654.269 E(ANGL)=345.119 |
| E(DIHE)=1098.961 E(IMPR)=115.546 E(VDW )=1666.339 E(ELEC)=-32144.023 |
| E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=16.159 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 883152 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 883992 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-22982.540 E(kin)=2415.199 temperature=88.196 |
| Etotal =-25397.739 grad(E)=16.183 E(BOND)=1529.658 E(ANGL)=934.008 |
| E(DIHE)=1103.015 E(IMPR)=156.925 E(VDW )=1587.209 E(ELEC)=-31624.823 |
| E(HARM)=892.875 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=19.228 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23946.618 E(kin)=2326.100 temperature=84.942 |
| Etotal =-26272.718 grad(E)=13.205 E(BOND)=1191.175 E(ANGL)=767.877 |
| E(DIHE)=1100.266 E(IMPR)=137.390 E(VDW )=1722.865 E(ELEC)=-31905.727 |
| E(HARM)=689.968 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=18.585 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=812.222 E(kin)=281.641 temperature=10.285 |
| Etotal =665.169 grad(E)=2.341 E(BOND)=156.570 E(ANGL)=140.015 |
| E(DIHE)=0.954 E(IMPR)=12.543 E(VDW )=84.326 E(ELEC)=214.255 |
| E(HARM)=308.382 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=1.550 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884310 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884387 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884199 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-23335.082 E(kin)=2765.070 temperature=100.972 |
| Etotal =-26100.152 grad(E)=15.251 E(BOND)=1194.393 E(ANGL)=927.645 |
| E(DIHE)=1100.934 E(IMPR)=159.778 E(VDW )=1831.962 E(ELEC)=-32162.768 |
| E(HARM)=821.666 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=19.764 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23112.841 E(kin)=2809.139 temperature=102.581 |
| Etotal =-25921.980 grad(E)=14.421 E(BOND)=1264.507 E(ANGL)=862.865 |
| E(DIHE)=1105.478 E(IMPR)=164.434 E(VDW )=1722.230 E(ELEC)=-31961.275 |
| E(HARM)=893.097 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=20.895 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=122.514 E(kin)=195.464 temperature=7.138 |
| Etotal =229.635 grad(E)=1.603 E(BOND)=140.484 E(ANGL)=98.190 |
| E(DIHE)=2.727 E(IMPR)=5.041 E(VDW )=64.372 E(ELEC)=183.451 |
| E(HARM)=40.394 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=1.499 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-23529.730 E(kin)=2567.620 temperature=93.762 |
| Etotal =-26097.349 grad(E)=13.813 E(BOND)=1227.841 E(ANGL)=815.371 |
| E(DIHE)=1102.872 E(IMPR)=150.912 E(VDW )=1722.548 E(ELEC)=-31933.501 |
| E(HARM)=791.532 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=19.740 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=714.949 E(kin)=342.192 temperature=12.496 |
| Etotal =527.584 grad(E)=2.096 E(BOND)=153.197 E(ANGL)=129.917 |
| E(DIHE)=3.311 E(IMPR)=16.559 E(VDW )=75.016 E(ELEC)=201.373 |
| E(HARM)=242.241 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=1.913 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 883466 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 883358 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-23293.063 E(kin)=2873.378 temperature=104.927 |
| Etotal =-26166.441 grad(E)=13.195 E(BOND)=1148.262 E(ANGL)=773.181 |
| E(DIHE)=1108.094 E(IMPR)=153.690 E(VDW )=1695.651 E(ELEC)=-31921.411 |
| E(HARM)=853.605 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=18.615 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23338.624 E(kin)=2735.099 temperature=99.878 |
| Etotal =-26073.723 grad(E)=14.027 E(BOND)=1232.685 E(ANGL)=851.918 |
| E(DIHE)=1106.549 E(IMPR)=161.006 E(VDW )=1750.398 E(ELEC)=-32030.681 |
| E(HARM)=826.042 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=22.888 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.440 E(kin)=164.134 temperature=5.994 |
| Etotal =159.418 grad(E)=1.349 E(BOND)=128.371 E(ANGL)=69.928 |
| E(DIHE)=3.362 E(IMPR)=5.805 E(VDW )=47.728 E(ELEC)=75.367 |
| E(HARM)=30.703 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=2.974 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-23466.028 E(kin)=2623.446 temperature=95.800 |
| Etotal =-26089.474 grad(E)=13.884 E(BOND)=1229.455 E(ANGL)=827.553 |
| E(DIHE)=1104.098 E(IMPR)=154.277 E(VDW )=1731.831 E(ELEC)=-31965.894 |
| E(HARM)=803.036 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=20.790 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=590.943 E(kin)=305.413 temperature=11.153 |
| Etotal =440.635 grad(E)=1.883 E(BOND)=145.411 E(ANGL)=114.800 |
| E(DIHE)=3.753 E(IMPR)=14.720 E(VDW )=68.435 E(ELEC)=176.142 |
| E(HARM)=199.247 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=2.755 |
| 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 883515 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 883934 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-23456.301 E(kin)=2639.358 temperature=96.382 |
| Etotal =-26095.659 grad(E)=14.425 E(BOND)=1256.194 E(ANGL)=801.606 |
| E(DIHE)=1108.811 E(IMPR)=147.994 E(VDW )=1743.440 E(ELEC)=-31991.460 |
| E(HARM)=816.212 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=16.913 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23393.468 E(kin)=2763.290 temperature=100.907 |
| Etotal =-26156.759 grad(E)=13.994 E(BOND)=1209.681 E(ANGL)=815.660 |
| E(DIHE)=1110.443 E(IMPR)=155.003 E(VDW )=1712.966 E(ELEC)=-32007.592 |
| E(HARM)=821.792 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=19.724 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=37.172 E(kin)=116.590 temperature=4.258 |
| Etotal =110.650 grad(E)=0.824 E(BOND)=98.653 E(ANGL)=46.238 |
| E(DIHE)=0.845 E(IMPR)=4.464 E(VDW )=21.080 E(ELEC)=52.831 |
| E(HARM)=8.104 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=1.573 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-23447.888 E(kin)=2658.407 temperature=97.077 |
| Etotal =-26106.295 grad(E)=13.912 E(BOND)=1224.512 E(ANGL)=824.580 |
| E(DIHE)=1105.684 E(IMPR)=154.458 E(VDW )=1727.115 E(ELEC)=-31976.319 |
| E(HARM)=807.725 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=20.523 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=513.072 E(kin)=277.530 temperature=10.135 |
| Etotal =386.690 grad(E)=1.683 E(BOND)=135.516 E(ANGL)=102.203 |
| E(DIHE)=4.277 E(IMPR)=12.946 E(VDW )=60.748 E(ELEC)=155.863 |
| E(HARM)=172.792 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=2.554 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.64418 -0.60712 -13.01976
velocity [A/ps] : 0.01586 0.00203 0.00050
ang. mom. [amu A/ps] :-155515.91749 -77043.21896-215567.94295
kin. ener. [Kcal/mol] : 0.14044
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: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3544 atoms have been selected out of 9187
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.64418 -0.60712 -13.01976
velocity [A/ps] : -0.00577 0.00007 0.01656
ang. mom. [amu A/ps] : 73348.20354-228761.82171 -98271.72746
kin. ener. [Kcal/mol] : 0.16889
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.64418 -0.60712 -13.01976
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-21406.974 E(kin)=5504.897 temperature=201.022 |
| Etotal =-26911.871 grad(E)=14.139 E(BOND)=1256.194 E(ANGL)=801.606 |
| E(DIHE)=1108.811 E(IMPR)=147.994 E(VDW )=1743.440 E(ELEC)=-31991.460 |
| E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=16.913 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884252 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884370 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884953 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-17765.757 E(kin)=5143.931 temperature=187.841 |
| Etotal =-22909.689 grad(E)=23.373 E(BOND)=2363.760 E(ANGL)=1532.360 |
| E(DIHE)=1110.451 E(IMPR)=189.096 E(VDW )=1655.955 E(ELEC)=-31415.340 |
| E(HARM)=1619.701 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=24.939 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-19198.643 E(kin)=4881.495 temperature=178.258 |
| Etotal =-24080.138 grad(E)=21.217 E(BOND)=2009.995 E(ANGL)=1316.028 |
| E(DIHE)=1113.604 E(IMPR)=165.663 E(VDW )=1797.619 E(ELEC)=-31788.224 |
| E(HARM)=1269.142 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=28.471 |
| 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)=1175.728 E(kin)=344.399 temperature=12.576 |
| Etotal =984.311 grad(E)=1.882 E(BOND)=203.158 E(ANGL)=172.306 |
| E(DIHE)=2.837 E(IMPR)=12.032 E(VDW )=107.775 E(ELEC)=245.546 |
| E(HARM)=549.901 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=5.450 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884909 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884394 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-17879.324 E(kin)=5474.474 temperature=199.912 |
| Etotal =-23353.798 grad(E)=23.640 E(BOND)=2155.526 E(ANGL)=1552.685 |
| E(DIHE)=1098.155 E(IMPR)=175.754 E(VDW )=1893.867 E(ELEC)=-31680.285 |
| E(HARM)=1420.635 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=21.926 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17750.112 E(kin)=5507.730 temperature=201.126 |
| Etotal =-23257.842 grad(E)=22.767 E(BOND)=2191.479 E(ANGL)=1480.453 |
| E(DIHE)=1102.326 E(IMPR)=182.994 E(VDW )=1770.902 E(ELEC)=-31531.295 |
| E(HARM)=1510.085 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=26.581 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=60.692 E(kin)=197.647 temperature=7.217 |
| Etotal =206.137 grad(E)=1.108 E(BOND)=140.497 E(ANGL)=112.872 |
| E(DIHE)=2.206 E(IMPR)=5.905 E(VDW )=69.386 E(ELEC)=104.917 |
| E(HARM)=45.539 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=3.533 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-18474.378 E(kin)=5194.613 temperature=189.692 |
| Etotal =-23668.990 grad(E)=21.992 E(BOND)=2100.737 E(ANGL)=1398.241 |
| E(DIHE)=1107.965 E(IMPR)=174.328 E(VDW )=1784.261 E(ELEC)=-31659.759 |
| E(HARM)=1389.614 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=27.526 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=1103.436 E(kin)=420.571 temperature=15.358 |
| Etotal =821.415 grad(E)=1.728 E(BOND)=196.826 E(ANGL)=167.253 |
| E(DIHE)=6.185 E(IMPR)=12.841 E(VDW )=91.615 E(ELEC)=228.371 |
| E(HARM)=408.345 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=4.689 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884449 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884584 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-17843.700 E(kin)=5517.340 temperature=201.477 |
| Etotal =-23361.040 grad(E)=22.330 E(BOND)=2131.254 E(ANGL)=1413.857 |
| E(DIHE)=1090.054 E(IMPR)=170.193 E(VDW )=1740.422 E(ELEC)=-31435.020 |
| E(HARM)=1498.689 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=22.541 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17893.976 E(kin)=5470.139 temperature=199.753 |
| Etotal =-23364.115 grad(E)=22.580 E(BOND)=2167.772 E(ANGL)=1443.502 |
| E(DIHE)=1092.671 E(IMPR)=174.335 E(VDW )=1825.687 E(ELEC)=-31542.662 |
| E(HARM)=1438.212 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=26.765 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.071 E(kin)=160.024 temperature=5.844 |
| Etotal =157.525 grad(E)=0.906 E(BOND)=132.523 E(ANGL)=84.952 |
| E(DIHE)=1.691 E(IMPR)=3.043 E(VDW )=53.577 E(ELEC)=76.211 |
| E(HARM)=39.265 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=2.951 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-18280.910 E(kin)=5286.455 temperature=193.046 |
| Etotal =-23567.365 grad(E)=22.188 E(BOND)=2123.082 E(ANGL)=1413.328 |
| E(DIHE)=1102.867 E(IMPR)=174.331 E(VDW )=1798.070 E(ELEC)=-31620.727 |
| E(HARM)=1405.813 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=27.272 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=941.710 E(kin)=378.584 temperature=13.825 |
| Etotal =691.912 grad(E)=1.530 E(BOND)=180.775 E(ANGL)=146.663 |
| E(DIHE)=8.856 E(IMPR)=10.631 E(VDW )=83.269 E(ELEC)=199.379 |
| E(HARM)=334.967 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=4.206 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884799 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884797 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884359 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-17974.713 E(kin)=5579.109 temperature=203.732 |
| Etotal =-23553.822 grad(E)=21.757 E(BOND)=2066.909 E(ANGL)=1348.074 |
| E(DIHE)=1113.815 E(IMPR)=162.824 E(VDW )=1807.323 E(ELEC)=-31504.769 |
| E(HARM)=1416.757 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=29.989 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17911.140 E(kin)=5501.020 temperature=200.881 |
| Etotal =-23412.160 grad(E)=22.549 E(BOND)=2153.806 E(ANGL)=1432.016 |
| E(DIHE)=1100.422 E(IMPR)=167.918 E(VDW )=1773.775 E(ELEC)=-31542.203 |
| E(HARM)=1467.283 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=26.681 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=49.779 E(kin)=117.940 temperature=4.307 |
| Etotal =121.496 grad(E)=0.594 E(BOND)=108.761 E(ANGL)=61.646 |
| E(DIHE)=7.226 E(IMPR)=2.842 E(VDW )=19.237 E(ELEC)=75.094 |
| E(HARM)=37.276 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=4.100 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-18188.468 E(kin)=5340.096 temperature=195.004 |
| Etotal =-23528.564 grad(E)=22.278 E(BOND)=2130.763 E(ANGL)=1418.000 |
| E(DIHE)=1102.256 E(IMPR)=172.728 E(VDW )=1791.996 E(ELEC)=-31601.096 |
| E(HARM)=1421.181 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=27.124 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=831.486 E(kin)=345.838 temperature=12.629 |
| Etotal =606.023 grad(E)=1.367 E(BOND)=166.265 E(ANGL)=130.950 |
| E(DIHE)=8.544 E(IMPR)=9.721 E(VDW )=73.508 E(ELEC)=179.944 |
| E(HARM)=291.904 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=4.187 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.64311 -0.60352 -13.01902
velocity [A/ps] : -0.00301 0.00494 -0.01870
ang. mom. [amu A/ps] : 93680.98834 122074.68402-131007.87339
kin. ener. [Kcal/mol] : 0.21037
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: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3544 atoms have been selected out of 9187
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.64311 -0.60352 -13.01902
velocity [A/ps] : -0.00992 -0.02669 -0.01402
ang. mom. [amu A/ps] : 58714.87505-137258.21796-487752.47641
kin. ener. [Kcal/mol] : 0.55291
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.64311 -0.60352 -13.01902
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-16801.739 E(kin)=8168.841 temperature=298.302 |
| Etotal =-24970.579 grad(E)=21.334 E(BOND)=2066.909 E(ANGL)=1348.074 |
| E(DIHE)=1113.815 E(IMPR)=162.824 E(VDW )=1807.323 E(ELEC)=-31504.769 |
| E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=29.989 |
| 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 884433 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884788 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-12080.978 E(kin)=7892.015 temperature=288.193 |
| Etotal =-19972.993 grad(E)=29.168 E(BOND)=3229.883 E(ANGL)=2129.430 |
| E(DIHE)=1109.090 E(IMPR)=211.683 E(VDW )=1548.336 E(ELEC)=-30588.023 |
| E(HARM)=2338.809 E(CDIH)=14.294 E(NCS )=0.000 E(NOE )=33.506 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14069.069 E(kin)=7442.135 temperature=271.765 |
| Etotal =-21511.204 grad(E)=26.979 E(BOND)=2837.114 E(ANGL)=1904.455 |
| E(DIHE)=1108.586 E(IMPR)=184.216 E(VDW )=1807.705 E(ELEC)=-31202.613 |
| E(HARM)=1801.980 E(CDIH)=11.136 E(NCS )=0.000 E(NOE )=36.218 |
| 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)=1551.699 E(kin)=374.683 temperature=13.682 |
| Etotal =1360.641 grad(E)=1.754 E(BOND)=239.212 E(ANGL)=191.068 |
| E(DIHE)=3.444 E(IMPR)=12.397 E(VDW )=157.644 E(ELEC)=394.094 |
| E(HARM)=788.780 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=3.317 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884679 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884940 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885288 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-12201.361 E(kin)=8231.601 temperature=300.594 |
| Etotal =-20432.962 grad(E)=29.700 E(BOND)=3184.939 E(ANGL)=2225.053 |
| E(DIHE)=1106.396 E(IMPR)=205.567 E(VDW )=1936.658 E(ELEC)=-31182.680 |
| E(HARM)=2054.783 E(CDIH)=11.726 E(NCS )=0.000 E(NOE )=24.596 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12056.473 E(kin)=8247.429 temperature=301.172 |
| Etotal =-20303.902 grad(E)=28.789 E(BOND)=3126.533 E(ANGL)=2118.286 |
| E(DIHE)=1111.242 E(IMPR)=211.886 E(VDW )=1758.008 E(ELEC)=-30824.727 |
| E(HARM)=2149.689 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=31.530 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.863 E(kin)=178.112 temperature=6.504 |
| Etotal =193.184 grad(E)=0.931 E(BOND)=139.976 E(ANGL)=118.307 |
| E(DIHE)=4.991 E(IMPR)=3.594 E(VDW )=131.820 E(ELEC)=196.800 |
| E(HARM)=52.437 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=3.227 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13062.771 E(kin)=7844.782 temperature=286.468 |
| Etotal =-20907.553 grad(E)=27.884 E(BOND)=2981.823 E(ANGL)=2011.370 |
| E(DIHE)=1109.914 E(IMPR)=198.051 E(VDW )=1782.856 E(ELEC)=-31013.670 |
| E(HARM)=1975.834 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=33.874 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=1489.268 E(kin)=498.177 temperature=18.192 |
| Etotal =1143.996 grad(E)=1.670 E(BOND)=243.616 E(ANGL)=191.527 |
| E(DIHE)=4.489 E(IMPR)=16.574 E(VDW )=147.416 E(ELEC)=364.307 |
| E(HARM)=585.395 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=4.025 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 885281 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884933 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-12218.115 E(kin)=8205.667 temperature=299.647 |
| Etotal =-20423.781 grad(E)=28.409 E(BOND)=3082.054 E(ANGL)=2078.886 |
| E(DIHE)=1114.680 E(IMPR)=189.401 E(VDW )=1696.998 E(ELEC)=-30796.313 |
| E(HARM)=2154.452 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=42.060 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12309.490 E(kin)=8213.839 temperature=299.945 |
| Etotal =-20523.330 grad(E)=28.493 E(BOND)=3071.191 E(ANGL)=2084.696 |
| E(DIHE)=1112.864 E(IMPR)=189.475 E(VDW )=1832.553 E(ELEC)=-30924.605 |
| E(HARM)=2060.091 E(CDIH)=13.074 E(NCS )=0.000 E(NOE )=37.332 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=48.464 E(kin)=155.488 temperature=5.678 |
| Etotal =162.035 grad(E)=0.849 E(BOND)=126.862 E(ANGL)=99.668 |
| E(DIHE)=2.535 E(IMPR)=4.469 E(VDW )=75.582 E(ELEC)=105.138 |
| E(HARM)=50.295 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=5.900 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12811.677 E(kin)=7967.801 temperature=290.960 |
| Etotal =-20779.478 grad(E)=28.087 E(BOND)=3011.612 E(ANGL)=2035.812 |
| E(DIHE)=1110.897 E(IMPR)=195.192 E(VDW )=1799.422 E(ELEC)=-30983.981 |
| E(HARM)=2003.920 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=35.026 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=1267.080 E(kin)=451.420 temperature=16.485 |
| Etotal =956.056 grad(E)=1.477 E(BOND)=216.114 E(ANGL)=170.180 |
| E(DIHE)=4.184 E(IMPR)=14.358 E(VDW )=130.156 E(ELEC)=306.476 |
| E(HARM)=480.499 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=5.006 |
| 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 884364 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884267 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884460 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12468.243 E(kin)=8484.943 temperature=309.845 |
| Etotal =-20953.186 grad(E)=27.365 E(BOND)=2867.025 E(ANGL)=1963.768 |
| E(DIHE)=1118.141 E(IMPR)=187.951 E(VDW )=1829.064 E(ELEC)=-30966.443 |
| E(HARM)=2002.598 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=30.781 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12327.970 E(kin)=8263.897 temperature=301.773 |
| Etotal =-20591.867 grad(E)=28.441 E(BOND)=3063.526 E(ANGL)=2049.706 |
| E(DIHE)=1121.396 E(IMPR)=194.243 E(VDW )=1747.607 E(ELEC)=-30912.626 |
| E(HARM)=2099.366 E(CDIH)=13.222 E(NCS )=0.000 E(NOE )=31.694 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=69.673 E(kin)=114.390 temperature=4.177 |
| Etotal =139.350 grad(E)=0.652 E(BOND)=126.095 E(ANGL)=75.300 |
| E(DIHE)=3.528 E(IMPR)=3.728 E(VDW )=53.098 E(ELEC)=118.615 |
| E(HARM)=37.009 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=4.007 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-12690.750 E(kin)=8041.825 temperature=293.664 |
| Etotal =-20732.576 grad(E)=28.176 E(BOND)=3024.591 E(ANGL)=2039.286 |
| E(DIHE)=1113.522 E(IMPR)=194.955 E(VDW )=1786.468 E(ELEC)=-30966.143 |
| E(HARM)=2027.781 E(CDIH)=12.771 E(NCS )=0.000 E(NOE )=34.193 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=1117.677 E(kin)=415.385 temperature=15.169 |
| Etotal =834.857 grad(E)=1.329 E(BOND)=198.769 E(ANGL)=152.232 |
| E(DIHE)=6.075 E(IMPR)=12.580 E(VDW )=117.957 E(ELEC)=273.711 |
| E(HARM)=418.581 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=4.989 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.64051 -0.60283 -13.02192
velocity [A/ps] : 0.00190 0.00762 0.02351
ang. mom. [amu A/ps] :-321483.31857 448553.86870-102208.26141
kin. ener. [Kcal/mol] : 0.33715
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: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3544 atoms have been selected out of 9187
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.64051 -0.60283 -13.02192
velocity [A/ps] : 0.01586 -0.00102 0.02009
ang. mom. [amu A/ps] : 227427.83420-288138.70884 335809.24177
kin. ener. [Kcal/mol] : 0.36019
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.64051 -0.60283 -13.02192
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-11864.504 E(kin)=11091.280 temperature=405.021 |
| Etotal =-22955.784 grad(E)=26.933 E(BOND)=2867.025 E(ANGL)=1963.768 |
| E(DIHE)=1118.141 E(IMPR)=187.951 E(VDW )=1829.064 E(ELEC)=-30966.443 |
| E(HARM)=0.000 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=30.781 |
| 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 884978 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885238 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885673 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-6499.274 E(kin)=10585.004 temperature=386.533 |
| Etotal =-17084.278 grad(E)=34.073 E(BOND)=4322.680 E(ANGL)=2780.955 |
| E(DIHE)=1108.545 E(IMPR)=226.534 E(VDW )=1523.133 E(ELEC)=-30087.551 |
| E(HARM)=2985.787 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=42.514 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8820.485 E(kin)=10068.551 temperature=367.674 |
| Etotal =-18889.037 grad(E)=31.973 E(BOND)=3714.409 E(ANGL)=2515.518 |
| E(DIHE)=1116.001 E(IMPR)=200.271 E(VDW )=1735.859 E(ELEC)=-30528.905 |
| E(HARM)=2300.009 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=43.688 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1797.303 E(kin)=422.289 temperature=15.421 |
| Etotal =1610.601 grad(E)=1.624 E(BOND)=279.366 E(ANGL)=216.976 |
| E(DIHE)=4.191 E(IMPR)=12.851 E(VDW )=177.614 E(ELEC)=397.055 |
| E(HARM)=1011.095 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=3.959 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 885990 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885764 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885430 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-6565.657 E(kin)=10935.279 temperature=399.324 |
| Etotal =-17500.936 grad(E)=34.496 E(BOND)=4152.428 E(ANGL)=2873.752 |
| E(DIHE)=1100.683 E(IMPR)=219.824 E(VDW )=1934.781 E(ELEC)=-30567.915 |
| E(HARM)=2729.852 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=43.534 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6496.503 E(kin)=10976.489 temperature=400.829 |
| Etotal =-17472.992 grad(E)=33.762 E(BOND)=4066.966 E(ANGL)=2776.955 |
| E(DIHE)=1112.643 E(IMPR)=225.046 E(VDW )=1723.694 E(ELEC)=-30157.536 |
| E(HARM)=2722.954 E(CDIH)=15.761 E(NCS )=0.000 E(NOE )=40.524 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=55.744 E(kin)=159.277 temperature=5.816 |
| Etotal =166.193 grad(E)=0.703 E(BOND)=157.471 E(ANGL)=116.167 |
| E(DIHE)=6.157 E(IMPR)=5.242 E(VDW )=115.536 E(ELEC)=169.503 |
| E(HARM)=83.333 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=6.167 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7658.494 E(kin)=10522.520 temperature=384.251 |
| Etotal =-18181.014 grad(E)=32.867 E(BOND)=3890.688 E(ANGL)=2646.237 |
| E(DIHE)=1114.322 E(IMPR)=212.658 E(VDW )=1729.776 E(ELEC)=-30343.220 |
| E(HARM)=2511.482 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=42.106 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=1722.477 E(kin)=554.920 temperature=20.264 |
| Etotal =1346.151 grad(E)=1.539 E(BOND)=287.220 E(ANGL)=217.656 |
| E(DIHE)=5.527 E(IMPR)=15.804 E(VDW )=149.949 E(ELEC)=357.311 |
| E(HARM)=747.896 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=5.418 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 885087 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884826 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 884838 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-6724.397 E(kin)=11007.070 temperature=401.945 |
| Etotal =-17731.467 grad(E)=33.414 E(BOND)=3888.926 E(ANGL)=2731.816 |
| E(DIHE)=1113.677 E(IMPR)=227.006 E(VDW )=1772.787 E(ELEC)=-30207.502 |
| E(HARM)=2683.132 E(CDIH)=20.131 E(NCS )=0.000 E(NOE )=38.560 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6705.198 E(kin)=10978.765 temperature=400.912 |
| Etotal =-17683.963 grad(E)=33.575 E(BOND)=3996.700 E(ANGL)=2737.466 |
| E(DIHE)=1104.993 E(IMPR)=217.740 E(VDW )=1862.704 E(ELEC)=-30272.563 |
| E(HARM)=2609.504 E(CDIH)=15.276 E(NCS )=0.000 E(NOE )=44.217 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=55.787 E(kin)=143.259 temperature=5.231 |
| Etotal =141.721 grad(E)=0.647 E(BOND)=127.250 E(ANGL)=89.633 |
| E(DIHE)=4.451 E(IMPR)=7.712 E(VDW )=76.696 E(ELEC)=103.822 |
| E(HARM)=58.091 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=4.367 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-7340.729 E(kin)=10674.602 temperature=389.805 |
| Etotal =-18015.331 grad(E)=33.103 E(BOND)=3926.025 E(ANGL)=2676.646 |
| E(DIHE)=1111.212 E(IMPR)=214.352 E(VDW )=1774.086 E(ELEC)=-30319.668 |
| E(HARM)=2544.156 E(CDIH)=15.050 E(NCS )=0.000 E(NOE )=42.810 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=1476.800 E(kin)=508.320 temperature=18.562 |
| Etotal =1126.800 grad(E)=1.352 E(BOND)=250.783 E(ANGL)=190.027 |
| E(DIHE)=6.805 E(IMPR)=13.859 E(VDW )=144.489 E(ELEC)=299.694 |
| E(HARM)=613.318 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=5.188 |
| 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 885100 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885488 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885805 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6936.916 E(kin)=11267.618 temperature=411.460 |
| Etotal =-18204.535 grad(E)=32.245 E(BOND)=3817.085 E(ANGL)=2542.401 |
| E(DIHE)=1123.587 E(IMPR)=209.534 E(VDW )=1778.469 E(ELEC)=-30223.611 |
| E(HARM)=2496.377 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=41.815 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6851.598 E(kin)=10993.493 temperature=401.450 |
| Etotal =-17845.091 grad(E)=33.451 E(BOND)=3983.418 E(ANGL)=2709.514 |
| E(DIHE)=1117.184 E(IMPR)=222.917 E(VDW )=1745.348 E(ELEC)=-30309.769 |
| E(HARM)=2630.180 E(CDIH)=16.516 E(NCS )=0.000 E(NOE )=39.603 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=66.916 E(kin)=114.926 temperature=4.197 |
| Etotal =126.525 grad(E)=0.490 E(BOND)=148.916 E(ANGL)=78.854 |
| E(DIHE)=4.591 E(IMPR)=9.901 E(VDW )=22.087 E(ELEC)=111.407 |
| E(HARM)=54.740 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=1.504 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7218.446 E(kin)=10754.324 temperature=392.716 |
| Etotal =-17972.771 grad(E)=33.190 E(BOND)=3940.373 E(ANGL)=2684.863 |
| E(DIHE)=1112.705 E(IMPR)=216.493 E(VDW )=1766.901 E(ELEC)=-30317.193 |
| E(HARM)=2565.662 E(CDIH)=15.416 E(NCS )=0.000 E(NOE )=42.008 |
| 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 200 steps -----------------------
| E(kin)+E(total)=1296.797 E(kin)=464.931 temperature=16.978 |
| Etotal =980.661 grad(E)=1.206 E(BOND)=230.934 E(ANGL)=169.823 |
| E(DIHE)=6.833 E(IMPR)=13.503 E(VDW )=126.233 E(ELEC)=265.487 |
| E(HARM)=533.157 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=4.763 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63949 -0.60368 -13.02212
velocity [A/ps] : -0.01978 0.00718 0.00464
ang. mom. [amu A/ps] :-220981.22878 298879.87674-207965.29094
kin. ener. [Kcal/mol] : 0.25493
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: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3544 atoms have been selected out of 9187
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63949 -0.60368 -13.02212
velocity [A/ps] : -0.03189 0.01835 0.06370
ang. mom. [amu A/ps] : 257350.63977 158779.55825-864835.22120
kin. ener. [Kcal/mol] : 2.97038
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63949 -0.60368 -13.02212
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-7005.993 E(kin)=13694.918 temperature=500.098 |
| Etotal =-20700.912 grad(E)=31.736 E(BOND)=3817.085 E(ANGL)=2542.401 |
| E(DIHE)=1123.587 E(IMPR)=209.534 E(VDW )=1778.469 E(ELEC)=-30223.611 |
| E(HARM)=0.000 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=41.815 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 885835 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885684 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885884 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-591.076 E(kin)=13254.232 temperature=484.005 |
| Etotal =-13845.309 grad(E)=38.526 E(BOND)=5038.830 E(ANGL)=3478.617 |
| E(DIHE)=1124.273 E(IMPR)=276.563 E(VDW )=1431.120 E(ELEC)=-29066.677 |
| E(HARM)=3787.935 E(CDIH)=28.917 E(NCS )=0.000 E(NOE )=55.115 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3490.293 E(kin)=12632.365 temperature=461.296 |
| Etotal =-16122.658 grad(E)=35.998 E(BOND)=4542.291 E(ANGL)=3164.464 |
| E(DIHE)=1118.343 E(IMPR)=236.720 E(VDW )=1718.492 E(ELEC)=-29781.299 |
| E(HARM)=2804.522 E(CDIH)=21.050 E(NCS )=0.000 E(NOE )=52.758 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=2154.189 E(kin)=450.986 temperature=16.469 |
| Etotal =1988.830 grad(E)=1.585 E(BOND)=333.723 E(ANGL)=237.069 |
| E(DIHE)=4.690 E(IMPR)=18.575 E(VDW )=199.075 E(ELEC)=410.341 |
| E(HARM)=1280.483 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=5.239 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 886413 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886464 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886431 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-921.969 E(kin)=13630.412 temperature=497.742 |
| Etotal =-14552.381 grad(E)=38.409 E(BOND)=5012.344 E(ANGL)=3531.368 |
| E(DIHE)=1120.988 E(IMPR)=242.433 E(VDW )=1762.332 E(ELEC)=-29661.272 |
| E(HARM)=3354.324 E(CDIH)=23.154 E(NCS )=0.000 E(NOE )=61.948 |
| 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)=-686.604 E(kin)=13758.575 temperature=502.422 |
| Etotal =-14445.179 grad(E)=37.959 E(BOND)=4958.694 E(ANGL)=3484.644 |
| E(DIHE)=1122.596 E(IMPR)=254.301 E(VDW )=1571.146 E(ELEC)=-29246.036 |
| E(HARM)=3344.144 E(CDIH)=20.885 E(NCS )=0.000 E(NOE )=44.445 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=188.873 E(kin)=164.132 temperature=5.994 |
| Etotal =252.108 grad(E)=0.532 E(BOND)=113.483 E(ANGL)=94.519 |
| E(DIHE)=1.542 E(IMPR)=10.004 E(VDW )=110.315 E(ELEC)=154.269 |
| E(HARM)=166.979 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=5.931 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2088.449 E(kin)=13195.470 temperature=481.859 |
| Etotal =-15283.919 grad(E)=36.978 E(BOND)=4750.492 E(ANGL)=3324.554 |
| E(DIHE)=1120.470 E(IMPR)=245.510 E(VDW )=1644.819 E(ELEC)=-29513.668 |
| E(HARM)=3074.333 E(CDIH)=20.968 E(NCS )=0.000 E(NOE )=48.602 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=2074.433 E(kin)=657.458 temperature=24.008 |
| Etotal =1647.115 grad(E)=1.536 E(BOND)=324.765 E(ANGL)=241.240 |
| E(DIHE)=4.088 E(IMPR)=17.316 E(VDW )=176.996 E(ELEC)=409.531 |
| E(HARM)=952.133 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=6.971 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 886313 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885984 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885797 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885693 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-1118.027 E(kin)=13632.897 temperature=497.833 |
| Etotal =-14750.924 grad(E)=37.503 E(BOND)=4960.299 E(ANGL)=3393.718 |
| E(DIHE)=1125.921 E(IMPR)=239.495 E(VDW )=1714.225 E(ELEC)=-29489.507 |
| E(HARM)=3231.985 E(CDIH)=17.504 E(NCS )=0.000 E(NOE )=55.436 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1109.893 E(kin)=13721.960 temperature=501.085 |
| Etotal =-14831.853 grad(E)=37.625 E(BOND)=4910.326 E(ANGL)=3388.562 |
| E(DIHE)=1123.911 E(IMPR)=243.426 E(VDW )=1774.652 E(ELEC)=-29578.557 |
| E(HARM)=3236.642 E(CDIH)=15.903 E(NCS )=0.000 E(NOE )=53.282 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=82.941 E(kin)=117.588 temperature=4.294 |
| Etotal =116.229 grad(E)=0.383 E(BOND)=112.352 E(ANGL)=81.900 |
| E(DIHE)=2.326 E(IMPR)=3.341 E(VDW )=28.873 E(ELEC)=67.825 |
| E(HARM)=46.197 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=7.360 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-1762.264 E(kin)=13370.966 temperature=488.268 |
| Etotal =-15133.230 grad(E)=37.194 E(BOND)=4803.770 E(ANGL)=3345.890 |
| E(DIHE)=1121.617 E(IMPR)=244.815 E(VDW )=1688.097 E(ELEC)=-29535.297 |
| E(HARM)=3128.436 E(CDIH)=19.280 E(NCS )=0.000 E(NOE )=50.162 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=1756.113 E(kin)=595.294 temperature=21.738 |
| Etotal =1363.296 grad(E)=1.309 E(BOND)=283.196 E(ANGL)=204.802 |
| E(DIHE)=3.946 E(IMPR)=14.303 E(VDW )=157.826 E(ELEC)=338.053 |
| E(HARM)=781.625 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=7.438 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 885534 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885570 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885526 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1138.359 E(kin)=13883.870 temperature=506.998 |
| Etotal =-15022.228 grad(E)=36.700 E(BOND)=4654.080 E(ANGL)=3348.515 |
| E(DIHE)=1127.207 E(IMPR)=239.021 E(VDW )=1604.065 E(ELEC)=-29330.208 |
| E(HARM)=3266.217 E(CDIH)=21.296 E(NCS )=0.000 E(NOE )=47.578 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1117.243 E(kin)=13700.145 temperature=500.289 |
| Etotal =-14817.388 grad(E)=37.565 E(BOND)=4896.485 E(ANGL)=3399.851 |
| E(DIHE)=1130.825 E(IMPR)=236.266 E(VDW )=1649.090 E(ELEC)=-29463.198 |
| E(HARM)=3264.452 E(CDIH)=18.776 E(NCS )=0.000 E(NOE )=50.064 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=53.466 E(kin)=122.873 temperature=4.487 |
| Etotal =129.600 grad(E)=0.433 E(BOND)=102.532 E(ANGL)=76.250 |
| E(DIHE)=2.448 E(IMPR)=10.759 E(VDW )=36.507 E(ELEC)=77.758 |
| E(HARM)=24.486 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=3.077 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1601.009 E(kin)=13453.261 temperature=491.273 |
| Etotal =-15054.270 grad(E)=37.287 E(BOND)=4826.949 E(ANGL)=3359.380 |
| E(DIHE)=1123.919 E(IMPR)=242.678 E(VDW )=1678.345 E(ELEC)=-29517.272 |
| E(HARM)=3162.440 E(CDIH)=19.154 E(NCS )=0.000 E(NOE )=50.137 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=1546.504 E(kin)=538.398 temperature=19.661 |
| Etotal =1190.309 grad(E)=1.166 E(BOND)=253.751 E(ANGL)=182.914 |
| E(DIHE)=5.392 E(IMPR)=14.003 E(VDW )=138.925 E(ELEC)=296.978 |
| E(HARM)=679.575 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=6.622 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.04719 -0.04409 0.00495
ang. mom. [amu A/ps] :-287334.68476 391133.20592 106961.11749
kin. ener. [Kcal/mol] : 2.30296
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: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
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, $kharm - 4))
X-PLOR> vector do (refx=x) (not resname ANI)
X-PLOR> vector do (refy=y) (not resname ANI)
X-PLOR> vector do (refz=z) (not resname ANI)
X-PLOR> end loop heat
X-PLOR>
X-PLOR>
X-PLOR>
X-PLOR> ! refinement at high T:
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 9187
SELRPN: 0 atoms have been selected out of 9187
CONS> end
X-PLOR>
X-PLOR> vector do (harm = 0) (not resname ANI)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.01792 -0.02171 -0.02209
ang. mom. [amu A/ps] :-213209.57296 158483.25797 123852.65819
kin. ener. [Kcal/mol] : 0.70268
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 22059 exclusions, 7197 interactions(1-4) and 14862 GB exclusions
NBONDS: found 885459 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)=-2316.997 E(kin)=13717.034 temperature=500.905 |
| Etotal =-16034.031 grad(E)=36.250 E(BOND)=4654.080 E(ANGL)=3348.515 |
| E(DIHE)=3381.622 E(IMPR)=239.021 E(VDW )=1604.065 E(ELEC)=-29330.208 |
| E(HARM)=0.000 E(CDIH)=21.296 E(NCS )=0.000 E(NOE )=47.578 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 885261 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 885694 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886087 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-1980.273 E(kin)=13643.547 temperature=498.222 |
| Etotal =-15623.820 grad(E)=36.620 E(BOND)=4568.438 E(ANGL)=3679.257 |
| E(DIHE)=2889.154 E(IMPR)=269.671 E(VDW )=1238.457 E(ELEC)=-28350.013 |
| E(HARM)=0.000 E(CDIH)=23.954 E(NCS )=0.000 E(NOE )=57.263 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2082.714 E(kin)=13649.465 temperature=498.438 |
| Etotal =-15732.179 grad(E)=36.396 E(BOND)=4654.860 E(ANGL)=3512.047 |
| E(DIHE)=3095.332 E(IMPR)=260.659 E(VDW )=1600.701 E(ELEC)=-28937.010 |
| E(HARM)=0.000 E(CDIH)=22.527 E(NCS )=0.000 E(NOE )=58.705 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=203.036 E(kin)=168.241 temperature=6.144 |
| Etotal =238.265 grad(E)=0.288 E(BOND)=112.329 E(ANGL)=116.689 |
| E(DIHE)=136.064 E(IMPR)=13.748 E(VDW )=216.421 E(ELEC)=362.550 |
| E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=6.661 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 886883 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887748 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888954 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 890026 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 891157 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2255.930 E(kin)=13673.763 temperature=499.325 |
| Etotal =-15929.693 grad(E)=36.738 E(BOND)=4489.644 E(ANGL)=3880.109 |
| E(DIHE)=2702.931 E(IMPR)=324.169 E(VDW )=1081.528 E(ELEC)=-28512.867 |
| E(HARM)=0.000 E(CDIH)=22.539 E(NCS )=0.000 E(NOE )=82.255 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2046.031 E(kin)=13731.166 temperature=501.421 |
| Etotal =-15777.198 grad(E)=36.351 E(BOND)=4581.026 E(ANGL)=3691.041 |
| E(DIHE)=2767.252 E(IMPR)=306.866 E(VDW )=1041.064 E(ELEC)=-28258.954 |
| E(HARM)=0.000 E(CDIH)=25.268 E(NCS )=0.000 E(NOE )=69.240 |
| 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)=129.007 E(kin)=122.098 temperature=4.459 |
| Etotal =186.757 grad(E)=0.347 E(BOND)=108.202 E(ANGL)=73.678 |
| E(DIHE)=52.408 E(IMPR)=13.550 E(VDW )=79.133 E(ELEC)=123.752 |
| E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=9.253 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2064.372 E(kin)=13690.316 temperature=499.930 |
| Etotal =-15754.688 grad(E)=36.374 E(BOND)=4617.943 E(ANGL)=3601.544 |
| E(DIHE)=2931.292 E(IMPR)=283.762 E(VDW )=1320.883 E(ELEC)=-28597.982 |
| E(HARM)=0.000 E(CDIH)=23.898 E(NCS )=0.000 E(NOE )=63.973 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=171.084 E(kin)=152.563 temperature=5.571 |
| Etotal =215.246 grad(E)=0.320 E(BOND)=116.300 E(ANGL)=132.409 |
| E(DIHE)=193.750 E(IMPR)=26.834 E(VDW )=323.803 E(ELEC)=433.957 |
| E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=9.630 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 892747 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 894144 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 895661 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 897507 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2666.560 E(kin)=13741.252 temperature=501.790 |
| Etotal =-16407.812 grad(E)=36.244 E(BOND)=4387.752 E(ANGL)=3781.487 |
| E(DIHE)=2670.214 E(IMPR)=381.449 E(VDW )=1175.319 E(ELEC)=-28913.324 |
| E(HARM)=0.000 E(CDIH)=30.111 E(NCS )=0.000 E(NOE )=79.180 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2514.751 E(kin)=13744.103 temperature=501.894 |
| Etotal =-16258.853 grad(E)=36.067 E(BOND)=4522.713 E(ANGL)=3734.694 |
| E(DIHE)=2672.078 E(IMPR)=343.469 E(VDW )=1109.259 E(ELEC)=-28751.601 |
| E(HARM)=0.000 E(CDIH)=28.472 E(NCS )=0.000 E(NOE )=82.063 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=154.044 E(kin)=106.618 temperature=3.893 |
| Etotal =175.001 grad(E)=0.368 E(BOND)=95.848 E(ANGL)=70.711 |
| E(DIHE)=15.520 E(IMPR)=12.922 E(VDW )=40.077 E(ELEC)=128.686 |
| E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=9.258 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2214.498 E(kin)=13708.245 temperature=500.584 |
| Etotal =-15922.743 grad(E)=36.271 E(BOND)=4586.200 E(ANGL)=3645.927 |
| E(DIHE)=2844.887 E(IMPR)=303.664 E(VDW )=1250.341 E(ELEC)=-28649.188 |
| E(HARM)=0.000 E(CDIH)=25.422 E(NCS )=0.000 E(NOE )=70.003 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=269.256 E(kin)=141.241 temperature=5.158 |
| Etotal =312.379 grad(E)=0.366 E(BOND)=118.721 E(ANGL)=131.509 |
| E(DIHE)=200.095 E(IMPR)=36.440 E(VDW )=283.525 E(ELEC)=369.201 |
| E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=12.772 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 899352 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 901130 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 903638 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 905353 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 907465 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3009.730 E(kin)=13813.340 temperature=504.422 |
| Etotal =-16823.070 grad(E)=35.539 E(BOND)=4443.764 E(ANGL)=3611.061 |
| E(DIHE)=2642.219 E(IMPR)=380.059 E(VDW )=1143.624 E(ELEC)=-29140.469 |
| E(HARM)=0.000 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=82.711 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2793.451 E(kin)=13734.591 temperature=501.546 |
| Etotal =-16528.042 grad(E)=35.863 E(BOND)=4495.859 E(ANGL)=3685.314 |
| E(DIHE)=2652.438 E(IMPR)=386.754 E(VDW )=1244.442 E(ELEC)=-29110.185 |
| E(HARM)=0.000 E(CDIH)=27.258 E(NCS )=0.000 E(NOE )=90.078 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=92.259 E(kin)=104.491 temperature=3.816 |
| Etotal =157.244 grad(E)=0.395 E(BOND)=96.043 E(ANGL)=64.400 |
| E(DIHE)=16.027 E(IMPR)=5.665 E(VDW )=77.995 E(ELEC)=81.598 |
| E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=6.358 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2359.237 E(kin)=13714.831 temperature=500.825 |
| Etotal =-16074.068 grad(E)=36.169 E(BOND)=4563.615 E(ANGL)=3655.774 |
| E(DIHE)=2796.775 E(IMPR)=324.437 E(VDW )=1248.867 E(ELEC)=-28764.437 |
| E(HARM)=0.000 E(CDIH)=25.881 E(NCS )=0.000 E(NOE )=75.022 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=345.470 E(kin)=133.497 temperature=4.875 |
| Etotal =384.792 grad(E)=0.413 E(BOND)=120.030 E(ANGL)=119.577 |
| E(DIHE)=192.450 E(IMPR)=47.942 E(VDW )=248.631 E(ELEC)=379.136 |
| E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=14.422 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 909679 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 912336 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 914523 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 916126 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 918722 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 250 at 1.00000 ps --------------------------------
| E(kin)+E(total)=-3204.176 E(kin)=13616.877 temperature=497.248 |
| Etotal =-16821.054 grad(E)=35.757 E(BOND)=4502.208 E(ANGL)=3717.172 |
| E(DIHE)=2635.471 E(IMPR)=362.329 E(VDW )=1374.111 E(ELEC)=-29526.607 |
| E(HARM)=0.000 E(CDIH)=32.149 E(NCS )=0.000 E(NOE )=82.114 |
| 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)=-3130.389 E(kin)=13712.228 temperature=500.730 |
| Etotal =-16842.618 grad(E)=35.626 E(BOND)=4440.505 E(ANGL)=3661.618 |
| E(DIHE)=2635.516 E(IMPR)=368.600 E(VDW )=1192.851 E(ELEC)=-29252.122 |
| E(HARM)=0.000 E(CDIH)=23.253 E(NCS )=0.000 E(NOE )=87.160 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=68.057 E(kin)=65.307 temperature=2.385 |
| Etotal =90.665 grad(E)=0.253 E(BOND)=80.023 E(ANGL)=42.786 |
| E(DIHE)=10.485 E(IMPR)=14.638 E(VDW )=74.890 E(ELEC)=101.417 |
| E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=6.514 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 250 steps -----------------------------
| E(kin)+E(total)=-2513.467 E(kin)=13714.311 temperature=500.806 |
| Etotal =-16227.778 grad(E)=36.061 E(BOND)=4538.993 E(ANGL)=3656.943 |
| E(DIHE)=2764.523 E(IMPR)=333.269 E(VDW )=1237.664 E(ELEC)=-28861.974 |
| E(HARM)=0.000 E(CDIH)=25.356 E(NCS )=0.000 E(NOE )=77.449 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 250 steps -----------------------
| E(kin)+E(total)=437.669 E(kin)=122.928 temperature=4.489 |
| Etotal =463.252 grad(E)=0.444 E(BOND)=123.416 E(ANGL)=108.676 |
| E(DIHE)=183.881 E(IMPR)=46.836 E(VDW )=226.003 E(ELEC)=393.835 |
| E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=14.088 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 921255 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 923842 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 926320 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 928377 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 930358 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 300 at 1.20000 ps --------------------------------
| E(kin)+E(total)=-3419.548 E(kin)=13643.428 temperature=498.217 |
| Etotal =-17062.975 grad(E)=35.697 E(BOND)=4502.303 E(ANGL)=3666.051 |
| E(DIHE)=2575.788 E(IMPR)=392.437 E(VDW )=1273.816 E(ELEC)=-29614.389 |
| E(HARM)=0.000 E(CDIH)=36.385 E(NCS )=0.000 E(NOE )=104.634 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3312.091 E(kin)=13718.886 temperature=500.973 |
| Etotal =-17030.976 grad(E)=35.514 E(BOND)=4416.779 E(ANGL)=3713.225 |
| E(DIHE)=2582.802 E(IMPR)=379.171 E(VDW )=1315.146 E(ELEC)=-29548.832 |
| E(HARM)=0.000 E(CDIH)=25.073 E(NCS )=0.000 E(NOE )=85.660 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=81.918 E(kin)=66.960 temperature=2.445 |
| Etotal =100.578 grad(E)=0.180 E(BOND)=73.267 E(ANGL)=33.801 |
| E(DIHE)=21.497 E(IMPR)=18.092 E(VDW )=63.105 E(ELEC)=55.221 |
| E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=11.419 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 300 steps -----------------------------
| E(kin)+E(total)=-2646.571 E(kin)=13715.073 temperature=500.834 |
| Etotal =-16361.644 grad(E)=35.970 E(BOND)=4518.624 E(ANGL)=3666.323 |
| E(DIHE)=2734.236 E(IMPR)=340.920 E(VDW )=1250.577 E(ELEC)=-28976.451 |
| E(HARM)=0.000 E(CDIH)=25.308 E(NCS )=0.000 E(NOE )=78.818 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 300 steps -----------------------
| E(kin)+E(total)=499.330 E(kin)=115.511 temperature=4.218 |
| Etotal =519.733 grad(E)=0.459 E(BOND)=125.148 E(ANGL)=102.335 |
| E(DIHE)=181.219 E(IMPR)=46.639 E(VDW )=209.910 E(ELEC)=441.913 |
| E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=14.017 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 932390 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 934774 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 937190 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 939673 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 942256 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 350 at 1.40000 ps --------------------------------
| E(kin)+E(total)=-3684.801 E(kin)=13652.100 temperature=498.534 |
| Etotal =-17336.901 grad(E)=35.355 E(BOND)=4424.913 E(ANGL)=3675.974 |
| E(DIHE)=2586.579 E(IMPR)=402.913 E(VDW )=1298.805 E(ELEC)=-29827.773 |
| E(HARM)=0.000 E(CDIH)=21.563 E(NCS )=0.000 E(NOE )=80.124 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3538.911 E(kin)=13724.014 temperature=501.160 |
| Etotal =-17262.925 grad(E)=35.383 E(BOND)=4394.474 E(ANGL)=3696.479 |
| E(DIHE)=2579.863 E(IMPR)=394.935 E(VDW )=1262.565 E(ELEC)=-29700.823 |
| E(HARM)=0.000 E(CDIH)=22.776 E(NCS )=0.000 E(NOE )=86.808 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=96.983 E(kin)=59.635 temperature=2.178 |
| Etotal =112.818 grad(E)=0.192 E(BOND)=76.587 E(ANGL)=40.221 |
| E(DIHE)=11.565 E(IMPR)=6.063 E(VDW )=24.426 E(ELEC)=89.205 |
| E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=9.461 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 350 steps -----------------------------
| E(kin)+E(total)=-2774.048 E(kin)=13716.350 temperature=500.880 |
| Etotal =-16490.399 grad(E)=35.886 E(BOND)=4500.888 E(ANGL)=3670.631 |
| E(DIHE)=2712.183 E(IMPR)=348.636 E(VDW )=1252.290 E(ELEC)=-29079.932 |
| E(HARM)=0.000 E(CDIH)=24.947 E(NCS )=0.000 E(NOE )=79.959 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 350 steps -----------------------
| E(kin)+E(total)=559.069 E(kin)=109.337 temperature=3.993 |
| Etotal =576.904 grad(E)=0.478 E(BOND)=127.082 E(ANGL)=96.534 |
| E(DIHE)=176.313 E(IMPR)=47.191 E(VDW )=194.603 E(ELEC)=482.470 |
| E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=13.748 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 944227 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 946452 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 948997 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 951382 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 400 at 1.60000 ps --------------------------------
| E(kin)+E(total)=-3698.631 E(kin)=13791.790 temperature=503.635 |
| Etotal =-17490.421 grad(E)=35.133 E(BOND)=4455.616 E(ANGL)=3658.518 |
| E(DIHE)=2587.420 E(IMPR)=388.449 E(VDW )=1329.855 E(ELEC)=-30016.641 |
| E(HARM)=0.000 E(CDIH)=19.032 E(NCS )=0.000 E(NOE )=87.331 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3660.743 E(kin)=13697.757 temperature=500.201 |
| Etotal =-17358.500 grad(E)=35.297 E(BOND)=4389.818 E(ANGL)=3678.912 |
| E(DIHE)=2592.042 E(IMPR)=384.118 E(VDW )=1281.783 E(ELEC)=-29790.291 |
| E(HARM)=0.000 E(CDIH)=23.338 E(NCS )=0.000 E(NOE )=81.779 |
| 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)=36.355 E(kin)=69.817 temperature=2.549 |
| Etotal =80.217 grad(E)=0.276 E(BOND)=81.793 E(ANGL)=43.085 |
| E(DIHE)=12.860 E(IMPR)=12.239 E(VDW )=50.617 E(ELEC)=97.152 |
| E(HARM)=0.000 E(CDIH)=4.892 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 400 steps -----------------------------
| E(kin)+E(total)=-2884.885 E(kin)=13714.026 temperature=500.795 |
| Etotal =-16598.911 grad(E)=35.812 E(BOND)=4487.004 E(ANGL)=3671.666 |
| E(DIHE)=2697.165 E(IMPR)=353.071 E(VDW )=1255.976 E(ELEC)=-29168.727 |
| E(HARM)=0.000 E(CDIH)=24.746 E(NCS )=0.000 E(NOE )=80.187 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 400 steps -----------------------
| E(kin)+E(total)=599.706 E(kin)=105.391 temperature=3.849 |
| Etotal =611.919 grad(E)=0.497 E(BOND)=127.737 E(ANGL)=91.616 |
| E(DIHE)=169.705 E(IMPR)=45.881 E(VDW )=183.172 E(ELEC)=509.952 |
| E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=13.188 |
| 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 953388 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 956003 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 958463 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 960710 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 963063 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 450 at 1.80000 ps --------------------------------
| E(kin)+E(total)=-3792.312 E(kin)=13624.332 temperature=497.520 |
| Etotal =-17416.645 grad(E)=35.163 E(BOND)=4479.107 E(ANGL)=3595.037 |
| E(DIHE)=2607.674 E(IMPR)=372.600 E(VDW )=1217.566 E(ELEC)=-29790.157 |
| E(HARM)=0.000 E(CDIH)=18.250 E(NCS )=0.000 E(NOE )=83.278 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3822.178 E(kin)=13698.653 temperature=500.234 |
| Etotal =-17520.831 grad(E)=35.216 E(BOND)=4368.139 E(ANGL)=3618.464 |
| E(DIHE)=2588.029 E(IMPR)=369.089 E(VDW )=1307.351 E(ELEC)=-29883.115 |
| E(HARM)=0.000 E(CDIH)=26.265 E(NCS )=0.000 E(NOE )=84.947 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.410 E(kin)=54.049 temperature=1.974 |
| Etotal =57.681 grad(E)=0.179 E(BOND)=82.772 E(ANGL)=43.047 |
| E(DIHE)=6.443 E(IMPR)=7.829 E(VDW )=58.006 E(ELEC)=93.800 |
| E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=6.651 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 450 steps -----------------------------
| E(kin)+E(total)=-2989.029 E(kin)=13712.318 temperature=500.733 |
| Etotal =-16701.347 grad(E)=35.746 E(BOND)=4473.797 E(ANGL)=3665.755 |
| E(DIHE)=2685.039 E(IMPR)=354.851 E(VDW )=1261.685 E(ELEC)=-29248.104 |
| E(HARM)=0.000 E(CDIH)=24.914 E(NCS )=0.000 E(NOE )=80.716 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 450 steps -----------------------
| E(kin)+E(total)=637.686 E(kin)=101.100 temperature=3.692 |
| Etotal =645.875 grad(E)=0.508 E(BOND)=129.075 E(ANGL)=89.142 |
| E(DIHE)=163.648 E(IMPR)=43.627 E(VDW )=174.524 E(ELEC)=531.544 |
| E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=12.718 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 965784 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 967889 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 970624 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 972365 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 974237 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 500 at 2.00000 ps --------------------------------
| E(kin)+E(total)=-3948.123 E(kin)=13663.632 temperature=498.955 |
| Etotal =-17611.755 grad(E)=35.230 E(BOND)=4449.801 E(ANGL)=3678.603 |
| E(DIHE)=2586.393 E(IMPR)=348.348 E(VDW )=1255.201 E(ELEC)=-30034.868 |
| E(HARM)=0.000 E(CDIH)=10.127 E(NCS )=0.000 E(NOE )=94.639 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3850.125 E(kin)=13713.717 temperature=500.784 |
| Etotal =-17563.842 grad(E)=35.209 E(BOND)=4351.274 E(ANGL)=3671.792 |
| E(DIHE)=2601.024 E(IMPR)=366.209 E(VDW )=1136.028 E(ELEC)=-29792.150 |
| E(HARM)=0.000 E(CDIH)=21.391 E(NCS )=0.000 E(NOE )=80.590 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=67.191 E(kin)=50.471 temperature=1.843 |
| Etotal =83.150 grad(E)=0.177 E(BOND)=75.390 E(ANGL)=34.791 |
| E(DIHE)=11.115 E(IMPR)=10.252 E(VDW )=58.020 E(ELEC)=100.206 |
| E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=4.250 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 500 steps -----------------------------
| E(kin)+E(total)=-3075.138 E(kin)=13712.458 temperature=500.738 |
| Etotal =-16787.596 grad(E)=35.692 E(BOND)=4461.545 E(ANGL)=3666.359 |
| E(DIHE)=2676.637 E(IMPR)=355.987 E(VDW )=1249.119 E(ELEC)=-29302.508 |
| E(HARM)=0.000 E(CDIH)=24.562 E(NCS )=0.000 E(NOE )=80.703 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 500 steps -----------------------
| E(kin)+E(total)=658.152 E(kin)=97.231 temperature=3.551 |
| Etotal =665.643 grad(E)=0.511 E(BOND)=130.053 E(ANGL)=85.300 |
| E(DIHE)=157.322 E(IMPR)=41.654 E(VDW )=170.793 E(ELEC)=530.969 |
| E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=12.140 |
| 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 976651 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 978756 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 981177 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 983315 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 986105 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 550 at 2.20000 ps --------------------------------
| E(kin)+E(total)=-4132.572 E(kin)=13654.558 temperature=498.624 |
| Etotal =-17787.130 grad(E)=35.130 E(BOND)=4480.517 E(ANGL)=3626.011 |
| E(DIHE)=2589.673 E(IMPR)=371.325 E(VDW )=1140.677 E(ELEC)=-30102.964 |
| E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=90.701 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4055.334 E(kin)=13714.806 temperature=500.824 |
| Etotal =-17770.141 grad(E)=35.065 E(BOND)=4333.839 E(ANGL)=3641.474 |
| E(DIHE)=2585.115 E(IMPR)=355.657 E(VDW )=1127.436 E(ELEC)=-29921.830 |
| E(HARM)=0.000 E(CDIH)=20.753 E(NCS )=0.000 E(NOE )=87.416 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=50.623 E(kin)=48.233 temperature=1.761 |
| Etotal =61.593 grad(E)=0.205 E(BOND)=70.948 E(ANGL)=30.553 |
| E(DIHE)=6.256 E(IMPR)=13.504 E(VDW )=49.241 E(ELEC)=76.782 |
| E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=6.903 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 550 steps -----------------------------
| E(kin)+E(total)=-3164.247 E(kin)=13712.672 temperature=500.746 |
| Etotal =-16876.919 grad(E)=35.635 E(BOND)=4449.935 E(ANGL)=3664.096 |
| E(DIHE)=2668.317 E(IMPR)=355.957 E(VDW )=1238.057 E(ELEC)=-29358.810 |
| E(HARM)=0.000 E(CDIH)=24.216 E(NCS )=0.000 E(NOE )=81.313 |
| 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 550 steps -----------------------
| E(kin)+E(total)=688.057 E(kin)=93.843 temperature=3.427 |
| Etotal =694.932 grad(E)=0.524 E(BOND)=131.079 E(ANGL)=82.162 |
| E(DIHE)=152.303 E(IMPR)=39.924 E(VDW )=167.220 E(ELEC)=537.153 |
| E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=11.918 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 988267 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 990517 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 992765 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 995172 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 600 at 2.40000 ps --------------------------------
| E(kin)+E(total)=-4283.444 E(kin)=13755.272 temperature=502.302 |
| Etotal =-18038.717 grad(E)=34.975 E(BOND)=4362.707 E(ANGL)=3563.120 |
| E(DIHE)=2582.789 E(IMPR)=346.595 E(VDW )=1035.205 E(ELEC)=-30030.737 |
| E(HARM)=0.000 E(CDIH)=24.322 E(NCS )=0.000 E(NOE )=77.283 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4230.095 E(kin)=13712.997 temperature=500.758 |
| Etotal =-17943.092 grad(E)=34.981 E(BOND)=4319.773 E(ANGL)=3594.732 |
| E(DIHE)=2593.123 E(IMPR)=352.179 E(VDW )=1114.742 E(ELEC)=-30026.288 |
| E(HARM)=0.000 E(CDIH)=23.484 E(NCS )=0.000 E(NOE )=85.164 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=51.430 E(kin)=64.138 temperature=2.342 |
| Etotal =71.193 grad(E)=0.162 E(BOND)=66.072 E(ANGL)=55.124 |
| E(DIHE)=6.231 E(IMPR)=6.772 E(VDW )=62.693 E(ELEC)=76.243 |
| E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=8.983 |
| 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 600 steps -----------------------------
| E(kin)+E(total)=-3253.068 E(kin)=13712.699 temperature=500.747 |
| Etotal =-16965.766 grad(E)=35.581 E(BOND)=4439.088 E(ANGL)=3658.316 |
| E(DIHE)=2662.051 E(IMPR)=355.642 E(VDW )=1227.781 E(ELEC)=-29414.433 |
| E(HARM)=0.000 E(CDIH)=24.155 E(NCS )=0.000 E(NOE )=81.634 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 600 steps -----------------------
| E(kin)+E(total)=721.783 E(kin)=91.735 temperature=3.350 |
| Etotal =727.971 grad(E)=0.535 E(BOND)=131.939 E(ANGL)=82.516 |
| E(DIHE)=147.303 E(IMPR)=38.289 E(VDW )=164.686 E(ELEC)=546.815 |
| E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=11.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 997364 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 999571 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1001686 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1003926 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1006118 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 650 at 2.60000 ps --------------------------------
| E(kin)+E(total)=-4335.438 E(kin)=13783.247 temperature=503.323 |
| Etotal =-18118.684 grad(E)=34.399 E(BOND)=4271.564 E(ANGL)=3566.430 |
| E(DIHE)=2618.148 E(IMPR)=332.325 E(VDW )=1119.490 E(ELEC)=-30110.453 |
| E(HARM)=0.000 E(CDIH)=20.349 E(NCS )=0.000 E(NOE )=63.462 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4300.651 E(kin)=13696.842 temperature=500.168 |
| Etotal =-17997.493 grad(E)=34.945 E(BOND)=4308.043 E(ANGL)=3581.610 |
| E(DIHE)=2616.224 E(IMPR)=343.504 E(VDW )=1096.824 E(ELEC)=-30037.929 |
| E(HARM)=0.000 E(CDIH)=19.222 E(NCS )=0.000 E(NOE )=75.009 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.226 E(kin)=69.199 temperature=2.527 |
| Etotal =77.332 grad(E)=0.231 E(BOND)=66.089 E(ANGL)=48.110 |
| E(DIHE)=11.482 E(IMPR)=6.849 E(VDW )=30.557 E(ELEC)=71.899 |
| E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=6.718 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 650 steps -----------------------------
| E(kin)+E(total)=-3333.651 E(kin)=13711.479 temperature=500.702 |
| Etotal =-17045.130 grad(E)=35.532 E(BOND)=4429.008 E(ANGL)=3652.416 |
| E(DIHE)=2658.526 E(IMPR)=354.708 E(VDW )=1217.707 E(ELEC)=-29462.394 |
| E(HARM)=0.000 E(CDIH)=23.775 E(NCS )=0.000 E(NOE )=81.125 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 650 steps -----------------------
| E(kin)+E(total)=747.631 E(kin)=90.301 temperature=3.298 |
| Etotal =751.811 grad(E)=0.545 E(BOND)=132.756 E(ANGL)=82.951 |
| E(DIHE)=142.086 E(IMPR)=36.977 E(VDW )=162.249 E(ELEC)=551.368 |
| E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=11.577 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1007842 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1010214 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1012213 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1014282 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1016010 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 700 at 2.80000 ps --------------------------------
| E(kin)+E(total)=-4320.788 E(kin)=13732.300 temperature=501.463 |
| Etotal =-18053.088 grad(E)=34.828 E(BOND)=4284.526 E(ANGL)=3559.262 |
| E(DIHE)=2578.840 E(IMPR)=346.445 E(VDW )=1197.244 E(ELEC)=-30126.973 |
| E(HARM)=0.000 E(CDIH)=23.671 E(NCS )=0.000 E(NOE )=83.897 |
| 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)=-4337.648 E(kin)=13691.712 temperature=499.981 |
| Etotal =-18029.360 grad(E)=34.919 E(BOND)=4307.209 E(ANGL)=3553.840 |
| E(DIHE)=2589.869 E(IMPR)=337.410 E(VDW )=1170.156 E(ELEC)=-30081.561 |
| E(HARM)=0.000 E(CDIH)=19.482 E(NCS )=0.000 E(NOE )=74.235 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.638 E(kin)=64.553 temperature=2.357 |
| Etotal =69.704 grad(E)=0.185 E(BOND)=71.558 E(ANGL)=54.272 |
| E(DIHE)=25.792 E(IMPR)=10.798 E(VDW )=52.429 E(ELEC)=78.723 |
| E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=7.674 |
| 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 700 steps -----------------------------
| E(kin)+E(total)=-3405.365 E(kin)=13710.067 temperature=500.651 |
| Etotal =-17115.432 grad(E)=35.488 E(BOND)=4420.308 E(ANGL)=3645.374 |
| E(DIHE)=2653.622 E(IMPR)=353.473 E(VDW )=1214.311 E(ELEC)=-29506.621 |
| E(HARM)=0.000 E(CDIH)=23.469 E(NCS )=0.000 E(NOE )=80.633 |
| 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 700 steps -----------------------
| E(kin)+E(total)=765.490 E(kin)=88.856 temperature=3.245 |
| Etotal =767.753 grad(E)=0.551 E(BOND)=133.098 E(ANGL)=85.114 |
| E(DIHE)=138.226 E(IMPR)=36.025 E(VDW )=157.451 E(ELEC)=555.124 |
| E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=11.481 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1017818 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1019702 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1021131 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1022708 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 750 at 3.00000 ps --------------------------------
| E(kin)+E(total)=-4510.988 E(kin)=13703.469 temperature=500.410 |
| Etotal =-18214.457 grad(E)=34.764 E(BOND)=4269.416 E(ANGL)=3593.606 |
| E(DIHE)=2549.042 E(IMPR)=341.239 E(VDW )=1062.009 E(ELEC)=-30130.751 |
| E(HARM)=0.000 E(CDIH)=25.359 E(NCS )=0.000 E(NOE )=75.623 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4411.915 E(kin)=13715.503 temperature=500.849 |
| Etotal =-18127.418 grad(E)=34.831 E(BOND)=4295.403 E(ANGL)=3604.162 |
| E(DIHE)=2561.376 E(IMPR)=358.671 E(VDW )=1100.354 E(ELEC)=-30155.622 |
| E(HARM)=0.000 E(CDIH)=22.204 E(NCS )=0.000 E(NOE )=86.035 |
| 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 50 steps -----------------------
| E(kin)+E(total)=64.822 E(kin)=48.133 temperature=1.758 |
| Etotal =81.392 grad(E)=0.182 E(BOND)=61.979 E(ANGL)=42.054 |
| E(DIHE)=7.990 E(IMPR)=10.419 E(VDW )=47.543 E(ELEC)=59.401 |
| E(HARM)=0.000 E(CDIH)=4.473 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 750 steps -----------------------------
| E(kin)+E(total)=-3472.468 E(kin)=13710.429 temperature=500.664 |
| Etotal =-17182.898 grad(E)=35.444 E(BOND)=4411.981 E(ANGL)=3642.627 |
| E(DIHE)=2647.472 E(IMPR)=353.819 E(VDW )=1206.713 E(ELEC)=-29549.887 |
| E(HARM)=0.000 E(CDIH)=23.384 E(NCS )=0.000 E(NOE )=80.993 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 750 steps -----------------------
| E(kin)+E(total)=781.172 E(kin)=86.748 temperature=3.168 |
| Etotal =783.781 grad(E)=0.559 E(BOND)=133.270 E(ANGL)=83.576 |
| E(DIHE)=135.523 E(IMPR)=34.932 E(VDW )=155.231 E(ELEC)=560.412 |
| E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=11.418 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1024464 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1026199 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1027766 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1029250 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1030701 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 800 at 3.20000 ps --------------------------------
| E(kin)+E(total)=-4706.167 E(kin)=13811.099 temperature=504.340 |
| Etotal =-18517.265 grad(E)=34.419 E(BOND)=4136.879 E(ANGL)=3562.903 |
| E(DIHE)=2501.058 E(IMPR)=353.010 E(VDW )=1232.298 E(ELEC)=-30385.727 |
| E(HARM)=0.000 E(CDIH)=20.622 E(NCS )=0.000 E(NOE )=61.691 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4543.534 E(kin)=13716.524 temperature=500.887 |
| Etotal =-18260.058 grad(E)=34.782 E(BOND)=4284.228 E(ANGL)=3592.075 |
| E(DIHE)=2517.687 E(IMPR)=351.342 E(VDW )=1172.205 E(ELEC)=-30271.173 |
| E(HARM)=0.000 E(CDIH)=23.274 E(NCS )=0.000 E(NOE )=70.305 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=74.878 E(kin)=70.049 temperature=2.558 |
| Etotal =114.374 grad(E)=0.230 E(BOND)=66.040 E(ANGL)=54.291 |
| E(DIHE)=17.641 E(IMPR)=6.633 E(VDW )=37.115 E(ELEC)=100.845 |
| E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=4.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 800 steps -----------------------------
| E(kin)+E(total)=-3539.410 E(kin)=13710.810 temperature=500.678 |
| Etotal =-17250.220 grad(E)=35.403 E(BOND)=4403.996 E(ANGL)=3639.467 |
| E(DIHE)=2639.361 E(IMPR)=353.664 E(VDW )=1204.557 E(ELEC)=-29594.968 |
| E(HARM)=0.000 E(CDIH)=23.377 E(NCS )=0.000 E(NOE )=80.325 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 800 steps -----------------------
| E(kin)+E(total)=799.787 E(kin)=85.813 temperature=3.134 |
| Etotal =802.945 grad(E)=0.567 E(BOND)=133.715 E(ANGL)=82.960 |
| E(DIHE)=135.000 E(IMPR)=33.868 E(VDW )=150.820 E(ELEC)=570.572 |
| E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=11.401 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1032381 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1033585 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1035192 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1036386 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1037173 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 850 at 3.40000 ps --------------------------------
| E(kin)+E(total)=-4638.095 E(kin)=13615.246 temperature=497.188 |
| Etotal =-18253.341 grad(E)=34.959 E(BOND)=4276.656 E(ANGL)=3555.181 |
| E(DIHE)=2532.141 E(IMPR)=336.652 E(VDW )=923.555 E(ELEC)=-29986.285 |
| E(HARM)=0.000 E(CDIH)=21.560 E(NCS )=0.000 E(NOE )=87.199 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4668.299 E(kin)=13682.272 temperature=499.636 |
| Etotal =-18350.572 grad(E)=34.711 E(BOND)=4277.506 E(ANGL)=3587.448 |
| E(DIHE)=2524.621 E(IMPR)=344.584 E(VDW )=1097.172 E(ELEC)=-30277.465 |
| E(HARM)=0.000 E(CDIH)=22.631 E(NCS )=0.000 E(NOE )=72.931 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.573 E(kin)=60.061 temperature=2.193 |
| Etotal =67.469 grad(E)=0.230 E(BOND)=68.679 E(ANGL)=62.895 |
| E(DIHE)=17.220 E(IMPR)=11.773 E(VDW )=101.828 E(ELEC)=107.824 |
| E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=9.028 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 850 steps -----------------------------
| E(kin)+E(total)=-3605.815 E(kin)=13709.132 temperature=500.617 |
| Etotal =-17314.947 grad(E)=35.362 E(BOND)=4396.556 E(ANGL)=3636.407 |
| E(DIHE)=2632.611 E(IMPR)=353.130 E(VDW )=1198.240 E(ELEC)=-29635.115 |
| E(HARM)=0.000 E(CDIH)=23.333 E(NCS )=0.000 E(NOE )=79.890 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 850 steps -----------------------
| E(kin)+E(total)=820.154 E(kin)=84.782 temperature=3.096 |
| Etotal =821.034 grad(E)=0.576 E(BOND)=134.131 E(ANGL)=82.825 |
| E(DIHE)=133.788 E(IMPR)=33.050 E(VDW )=150.522 E(ELEC)=576.952 |
| E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=11.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1038239 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1039425 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1040913 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1042492 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1043679 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 900 at 3.60000 ps --------------------------------
| E(kin)+E(total)=-4501.790 E(kin)=13676.647 temperature=499.430 |
| Etotal =-18178.437 grad(E)=34.870 E(BOND)=4156.772 E(ANGL)=3627.688 |
| E(DIHE)=2531.022 E(IMPR)=315.486 E(VDW )=940.631 E(ELEC)=-29841.310 |
| E(HARM)=0.000 E(CDIH)=19.391 E(NCS )=0.000 E(NOE )=71.883 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4545.261 E(kin)=13676.715 temperature=499.433 |
| Etotal =-18221.976 grad(E)=34.775 E(BOND)=4274.315 E(ANGL)=3570.828 |
| E(DIHE)=2528.030 E(IMPR)=330.733 E(VDW )=894.113 E(ELEC)=-29916.418 |
| E(HARM)=0.000 E(CDIH)=22.668 E(NCS )=0.000 E(NOE )=73.756 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=40.163 E(kin)=65.847 temperature=2.405 |
| Etotal =71.033 grad(E)=0.252 E(BOND)=69.168 E(ANGL)=41.625 |
| E(DIHE)=8.390 E(IMPR)=8.792 E(VDW )=30.444 E(ELEC)=51.989 |
| E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=5.628 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 900 steps -----------------------------
| E(kin)+E(total)=-3658.007 E(kin)=13707.331 temperature=500.551 |
| Etotal =-17365.337 grad(E)=35.330 E(BOND)=4389.765 E(ANGL)=3632.764 |
| E(DIHE)=2626.801 E(IMPR)=351.886 E(VDW )=1181.344 E(ELEC)=-29650.743 |
| E(HARM)=0.000 E(CDIH)=23.296 E(NCS )=0.000 E(NOE )=79.549 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 900 steps -----------------------
| E(kin)+E(total)=825.639 E(kin)=84.170 temperature=3.074 |
| Etotal =824.678 grad(E)=0.579 E(BOND)=134.319 E(ANGL)=82.467 |
| E(DIHE)=132.222 E(IMPR)=32.592 E(VDW )=162.181 E(ELEC)=564.520 |
| E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=11.254 |
| 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 1045237 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1046328 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1047620 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1048905 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1050119 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 950 at 3.80000 ps --------------------------------
| E(kin)+E(total)=-4697.669 E(kin)=13627.388 temperature=497.632 |
| Etotal =-18325.057 grad(E)=34.871 E(BOND)=4292.655 E(ANGL)=3601.087 |
| E(DIHE)=2529.906 E(IMPR)=324.417 E(VDW )=1052.255 E(ELEC)=-30214.284 |
| E(HARM)=0.000 E(CDIH)=22.698 E(NCS )=0.000 E(NOE )=66.209 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4580.748 E(kin)=13715.930 temperature=500.865 |
| Etotal =-18296.678 grad(E)=34.720 E(BOND)=4271.726 E(ANGL)=3605.283 |
| E(DIHE)=2524.641 E(IMPR)=326.216 E(VDW )=1043.358 E(ELEC)=-30161.961 |
| E(HARM)=0.000 E(CDIH)=22.651 E(NCS )=0.000 E(NOE )=71.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=95.235 E(kin)=65.910 temperature=2.407 |
| Etotal =116.972 grad(E)=0.259 E(BOND)=67.440 E(ANGL)=38.651 |
| E(DIHE)=6.210 E(IMPR)=9.022 E(VDW )=41.078 E(ELEC)=143.095 |
| E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=7.972 |
| 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 950 steps -----------------------------
| E(kin)+E(total)=-3706.572 E(kin)=13707.783 temperature=500.567 |
| Etotal =-17414.355 grad(E)=35.297 E(BOND)=4383.552 E(ANGL)=3631.318 |
| E(DIHE)=2621.424 E(IMPR)=350.535 E(VDW )=1174.082 E(ELEC)=-29677.649 |
| E(HARM)=0.000 E(CDIH)=23.262 E(NCS )=0.000 E(NOE )=79.121 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 950 steps -----------------------
| E(kin)+E(total)=829.900 E(kin)=83.331 temperature=3.043 |
| Etotal =829.620 grad(E)=0.583 E(BOND)=134.261 E(ANGL)=80.989 |
| E(DIHE)=130.709 E(IMPR)=32.303 E(VDW )=161.111 E(ELEC)=562.156 |
| E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=11.253 |
| 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 1051185 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1052297 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1053319 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1054350 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1000 at 4.00000 ps --------------------------------
| E(kin)+E(total)=-4692.452 E(kin)=13782.401 temperature=503.292 |
| Etotal =-18474.854 grad(E)=34.746 E(BOND)=4240.111 E(ANGL)=3632.148 |
| E(DIHE)=2528.553 E(IMPR)=333.188 E(VDW )=1050.920 E(ELEC)=-30357.961 |
| E(HARM)=0.000 E(CDIH)=19.755 E(NCS )=0.000 E(NOE )=78.432 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4608.605 E(kin)=13695.340 temperature=500.113 |
| Etotal =-18303.945 grad(E)=34.750 E(BOND)=4274.283 E(ANGL)=3611.450 |
| E(DIHE)=2548.867 E(IMPR)=333.462 E(VDW )=1047.378 E(ELEC)=-30212.742 |
| E(HARM)=0.000 E(CDIH)=23.009 E(NCS )=0.000 E(NOE )=70.348 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.352 E(kin)=77.370 temperature=2.825 |
| Etotal =85.337 grad(E)=0.139 E(BOND)=74.094 E(ANGL)=42.486 |
| E(DIHE)=15.825 E(IMPR)=4.073 E(VDW )=47.554 E(ELEC)=91.380 |
| E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=9.637 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1000 steps -----------------------------
| E(kin)+E(total)=-3751.674 E(kin)=13707.161 temperature=500.545 |
| Etotal =-17458.835 grad(E)=35.270 E(BOND)=4378.089 E(ANGL)=3630.324 |
| E(DIHE)=2617.796 E(IMPR)=349.681 E(VDW )=1167.746 E(ELEC)=-29704.404 |
| E(HARM)=0.000 E(CDIH)=23.250 E(NCS )=0.000 E(NOE )=78.682 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1000 steps -----------------------
| E(kin)+E(total)=832.498 E(kin)=83.088 temperature=3.034 |
| Etotal =831.751 grad(E)=0.581 E(BOND)=134.039 E(ANGL)=79.625 |
| E(DIHE)=128.426 E(IMPR)=31.717 E(VDW )=159.795 E(ELEC)=560.568 |
| E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=11.340 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1055204 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1056016 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1056680 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1057124 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1058062 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1050 at 4.20000 ps --------------------------------
| E(kin)+E(total)=-4714.190 E(kin)=13661.682 temperature=498.884 |
| Etotal =-18375.872 grad(E)=34.777 E(BOND)=4271.792 E(ANGL)=3549.298 |
| E(DIHE)=2537.750 E(IMPR)=315.805 E(VDW )=1028.044 E(ELEC)=-30162.609 |
| E(HARM)=0.000 E(CDIH)=13.786 E(NCS )=0.000 E(NOE )=70.262 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4682.004 E(kin)=13691.373 temperature=499.968 |
| Etotal =-18373.377 grad(E)=34.745 E(BOND)=4277.720 E(ANGL)=3587.972 |
| E(DIHE)=2529.933 E(IMPR)=337.546 E(VDW )=1051.215 E(ELEC)=-30252.031 |
| E(HARM)=0.000 E(CDIH)=20.108 E(NCS )=0.000 E(NOE )=74.161 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.917 E(kin)=41.457 temperature=1.514 |
| Etotal =45.784 grad(E)=0.135 E(BOND)=60.188 E(ANGL)=32.886 |
| E(DIHE)=16.526 E(IMPR)=10.248 E(VDW )=72.127 E(ELEC)=88.391 |
| E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=6.474 |
| 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 1050 steps -----------------------------
| E(kin)+E(total)=-3795.975 E(kin)=13706.409 temperature=500.517 |
| Etotal =-17502.384 grad(E)=35.245 E(BOND)=4373.309 E(ANGL)=3628.308 |
| E(DIHE)=2613.612 E(IMPR)=349.103 E(VDW )=1162.197 E(ELEC)=-29730.481 |
| E(HARM)=0.000 E(CDIH)=23.100 E(NCS )=0.000 E(NOE )=78.467 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1050 steps -----------------------
| E(kin)+E(total)=836.263 E(kin)=81.657 temperature=2.982 |
| Etotal =834.804 grad(E)=0.579 E(BOND)=133.192 E(ANGL)=78.557 |
| E(DIHE)=126.771 E(IMPR)=31.141 E(VDW )=158.689 E(ELEC)=559.683 |
| E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=11.198 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1058613 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1059060 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1059743 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1060037 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1060737 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1100 at 4.40000 ps --------------------------------
| E(kin)+E(total)=-4833.405 E(kin)=13676.173 temperature=499.413 |
| Etotal =-18509.579 grad(E)=34.676 E(BOND)=4210.580 E(ANGL)=3580.611 |
| E(DIHE)=2481.056 E(IMPR)=340.347 E(VDW )=867.304 E(ELEC)=-30082.888 |
| E(HARM)=0.000 E(CDIH)=17.132 E(NCS )=0.000 E(NOE )=76.279 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4752.271 E(kin)=13707.622 temperature=500.562 |
| Etotal =-18459.893 grad(E)=34.721 E(BOND)=4269.369 E(ANGL)=3550.101 |
| E(DIHE)=2511.577 E(IMPR)=324.891 E(VDW )=995.227 E(ELEC)=-30198.058 |
| E(HARM)=0.000 E(CDIH)=18.777 E(NCS )=0.000 E(NOE )=68.224 |
| 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)=49.749 E(kin)=50.830 temperature=1.856 |
| Etotal =73.583 grad(E)=0.192 E(BOND)=67.500 E(ANGL)=28.689 |
| E(DIHE)=22.175 E(IMPR)=6.504 E(VDW )=107.051 E(ELEC)=97.989 |
| E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=6.205 |
| 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 1100 steps -----------------------------
| E(kin)+E(total)=-3839.443 E(kin)=13706.464 temperature=500.519 |
| Etotal =-17545.908 grad(E)=35.221 E(BOND)=4368.585 E(ANGL)=3624.753 |
| E(DIHE)=2608.974 E(IMPR)=348.003 E(VDW )=1154.608 E(ELEC)=-29751.735 |
| E(HARM)=0.000 E(CDIH)=22.904 E(NCS )=0.000 E(NOE )=78.001 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1100 steps -----------------------
| E(kin)+E(total)=841.034 E(kin)=80.513 temperature=2.940 |
| Etotal =839.789 grad(E)=0.578 E(BOND)=132.701 E(ANGL)=78.698 |
| E(DIHE)=125.756 E(IMPR)=30.871 E(VDW )=160.524 E(ELEC)=555.814 |
| E(HARM)=0.000 E(CDIH)=5.747 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 |
-------------------------------------------------------------------------------
NBONDS: found 1061208 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1061782 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1062079 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1062121 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1150 at 4.60000 ps --------------------------------
| E(kin)+E(total)=-4759.548 E(kin)=13701.334 temperature=500.332 |
| Etotal =-18460.882 grad(E)=34.534 E(BOND)=4269.177 E(ANGL)=3563.234 |
| E(DIHE)=2504.621 E(IMPR)=314.496 E(VDW )=998.162 E(ELEC)=-30199.278 |
| E(HARM)=0.000 E(CDIH)=16.554 E(NCS )=0.000 E(NOE )=72.152 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4778.151 E(kin)=13682.339 temperature=499.638 |
| Etotal =-18460.489 grad(E)=34.710 E(BOND)=4270.241 E(ANGL)=3578.000 |
| E(DIHE)=2480.327 E(IMPR)=328.626 E(VDW )=1004.927 E(ELEC)=-30222.319 |
| E(HARM)=0.000 E(CDIH)=19.866 E(NCS )=0.000 E(NOE )=79.842 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.048 E(kin)=50.156 temperature=1.832 |
| Etotal =49.250 grad(E)=0.149 E(BOND)=46.245 E(ANGL)=40.580 |
| E(DIHE)=11.376 E(IMPR)=13.449 E(VDW )=37.969 E(ELEC)=42.357 |
| E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=8.072 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1150 steps -----------------------------
| E(kin)+E(total)=-3880.257 E(kin)=13705.415 temperature=500.481 |
| Etotal =-17585.672 grad(E)=35.199 E(BOND)=4364.309 E(ANGL)=3622.720 |
| E(DIHE)=2603.381 E(IMPR)=347.160 E(VDW )=1148.100 E(ELEC)=-29772.195 |
| E(HARM)=0.000 E(CDIH)=22.772 E(NCS )=0.000 E(NOE )=78.081 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1150 steps -----------------------
| E(kin)+E(total)=844.545 E(kin)=79.587 temperature=2.906 |
| Etotal =842.303 grad(E)=0.575 E(BOND)=131.679 E(ANGL)=78.017 |
| E(DIHE)=125.781 E(IMPR)=30.579 E(VDW )=160.131 E(ELEC)=552.073 |
| E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=11.113 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1062647 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1062641 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1062723 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1062904 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1063116 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1200 at 4.80000 ps --------------------------------
| E(kin)+E(total)=-4780.737 E(kin)=13739.303 temperature=501.719 |
| Etotal =-18520.040 grad(E)=34.458 E(BOND)=4246.481 E(ANGL)=3507.107 |
| E(DIHE)=2553.386 E(IMPR)=332.006 E(VDW )=843.871 E(ELEC)=-30083.780 |
| E(HARM)=0.000 E(CDIH)=19.412 E(NCS )=0.000 E(NOE )=61.477 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-4809.656 E(kin)=13694.656 temperature=500.088 |
| Etotal =-18504.312 grad(E)=34.721 E(BOND)=4268.969 E(ANGL)=3596.395 |
| E(DIHE)=2521.292 E(IMPR)=328.012 E(VDW )=864.775 E(ELEC)=-30168.530 |
| E(HARM)=0.000 E(CDIH)=19.910 E(NCS )=0.000 E(NOE )=64.865 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.528 E(kin)=56.037 temperature=2.046 |
| Etotal =61.662 grad(E)=0.183 E(BOND)=61.635 E(ANGL)=52.267 |
| E(DIHE)=16.935 E(IMPR)=9.201 E(VDW )=53.335 E(ELEC)=75.505 |
| E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=5.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1200 steps -----------------------------
| E(kin)+E(total)=-3918.981 E(kin)=13704.967 temperature=500.465 |
| Etotal =-17623.949 grad(E)=35.179 E(BOND)=4360.336 E(ANGL)=3621.623 |
| E(DIHE)=2599.961 E(IMPR)=346.363 E(VDW )=1136.295 E(ELEC)=-29788.709 |
| E(HARM)=0.000 E(CDIH)=22.652 E(NCS )=0.000 E(NOE )=77.530 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1200 steps -----------------------
| E(kin)+E(total)=847.397 E(kin)=78.776 temperature=2.877 |
| Etotal =844.849 grad(E)=0.572 E(BOND)=130.912 E(ANGL)=77.295 |
| E(DIHE)=124.269 E(IMPR)=30.237 E(VDW )=167.025 E(ELEC)=546.439 |
| E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=11.255 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1063364 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1063270 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1063345 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1063341 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1250 at 5.00000 ps --------------------------------
| E(kin)+E(total)=-4811.487 E(kin)=13626.046 temperature=497.583 |
| Etotal =-18437.533 grad(E)=34.794 E(BOND)=4354.387 E(ANGL)=3568.292 |
| E(DIHE)=2541.750 E(IMPR)=352.331 E(VDW )=849.432 E(ELEC)=-30183.406 |
| E(HARM)=0.000 E(CDIH)=22.806 E(NCS )=0.000 E(NOE )=56.875 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4786.711 E(kin)=13695.793 temperature=500.130 |
| Etotal =-18482.505 grad(E)=34.764 E(BOND)=4270.704 E(ANGL)=3589.552 |
| E(DIHE)=2549.225 E(IMPR)=337.796 E(VDW )=926.914 E(ELEC)=-30247.652 |
| E(HARM)=0.000 E(CDIH)=19.095 E(NCS )=0.000 E(NOE )=71.862 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.448 E(kin)=56.886 temperature=2.077 |
| Etotal =71.823 grad(E)=0.234 E(BOND)=65.091 E(ANGL)=40.977 |
| E(DIHE)=9.758 E(IMPR)=8.211 E(VDW )=41.851 E(ELEC)=85.756 |
| E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=9.541 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1250 steps -----------------------------
| E(kin)+E(total)=-3953.691 E(kin)=13704.600 temperature=500.451 |
| Etotal =-17658.291 grad(E)=35.162 E(BOND)=4356.751 E(ANGL)=3620.340 |
| E(DIHE)=2597.931 E(IMPR)=346.020 E(VDW )=1127.919 E(ELEC)=-29807.066 |
| E(HARM)=0.000 E(CDIH)=22.510 E(NCS )=0.000 E(NOE )=77.304 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1250 steps -----------------------
| E(kin)+E(total)=847.558 E(kin)=78.039 temperature=2.850 |
| Etotal =844.826 grad(E)=0.569 E(BOND)=130.117 E(ANGL)=76.434 |
| E(DIHE)=122.179 E(IMPR)=29.719 E(VDW )=168.923 E(ELEC)=543.170 |
| E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=11.247 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1063775 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1063997 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1064397 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1064402 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1064752 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1300 at 5.20000 ps --------------------------------
| E(kin)+E(total)=-4758.409 E(kin)=13658.362 temperature=498.763 |
| Etotal =-18416.772 grad(E)=34.888 E(BOND)=4353.673 E(ANGL)=3424.361 |
| E(DIHE)=2505.916 E(IMPR)=336.868 E(VDW )=784.203 E(ELEC)=-29911.505 |
| E(HARM)=0.000 E(CDIH)=13.918 E(NCS )=0.000 E(NOE )=75.795 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4771.075 E(kin)=13686.652 temperature=499.796 |
| Etotal =-18457.727 grad(E)=34.780 E(BOND)=4251.461 E(ANGL)=3533.283 |
| E(DIHE)=2524.312 E(IMPR)=338.479 E(VDW )=855.544 E(ELEC)=-30049.914 |
| E(HARM)=0.000 E(CDIH)=21.331 E(NCS )=0.000 E(NOE )=67.778 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.469 E(kin)=43.735 temperature=1.597 |
| Etotal =46.327 grad(E)=0.154 E(BOND)=50.922 E(ANGL)=50.360 |
| E(DIHE)=10.746 E(IMPR)=8.040 E(VDW )=56.460 E(ELEC)=81.247 |
| E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=6.666 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1300 steps -----------------------------
| E(kin)+E(total)=-3985.129 E(kin)=13703.910 temperature=500.426 |
| Etotal =-17689.038 grad(E)=35.148 E(BOND)=4352.701 E(ANGL)=3616.992 |
| E(DIHE)=2595.100 E(IMPR)=345.730 E(VDW )=1117.443 E(ELEC)=-29816.407 |
| E(HARM)=0.000 E(CDIH)=22.465 E(NCS )=0.000 E(NOE )=76.937 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1300 steps -----------------------
| E(kin)+E(total)=845.844 E(kin)=77.080 temperature=2.815 |
| Etotal =842.613 grad(E)=0.563 E(BOND)=129.572 E(ANGL)=77.430 |
| E(DIHE)=120.658 E(IMPR)=29.221 E(VDW )=174.080 E(ELEC)=534.903 |
| E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=11.255 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1065405 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1065766 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1066079 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1066312 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1066744 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1350 at 5.40000 ps --------------------------------
| E(kin)+E(total)=-4723.795 E(kin)=13700.390 temperature=500.298 |
| Etotal =-18424.186 grad(E)=34.688 E(BOND)=4302.322 E(ANGL)=3595.775 |
| E(DIHE)=2469.491 E(IMPR)=343.592 E(VDW )=792.397 E(ELEC)=-29994.473 |
| E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=51.601 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4716.649 E(kin)=13688.900 temperature=499.878 |
| Etotal =-18405.548 grad(E)=34.788 E(BOND)=4261.014 E(ANGL)=3550.173 |
| E(DIHE)=2503.353 E(IMPR)=340.414 E(VDW )=773.609 E(ELEC)=-29922.198 |
| E(HARM)=0.000 E(CDIH)=18.588 E(NCS )=0.000 E(NOE )=69.498 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.235 E(kin)=47.262 temperature=1.726 |
| Etotal =55.586 grad(E)=0.183 E(BOND)=46.475 E(ANGL)=46.753 |
| E(DIHE)=13.188 E(IMPR)=6.766 E(VDW )=31.646 E(ELEC)=40.859 |
| E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=12.320 |
| 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 1350 steps -----------------------------
| E(kin)+E(total)=-4012.222 E(kin)=13703.354 temperature=500.406 |
| Etotal =-17715.576 grad(E)=35.134 E(BOND)=4349.306 E(ANGL)=3614.517 |
| E(DIHE)=2591.702 E(IMPR)=345.533 E(VDW )=1104.709 E(ELEC)=-29820.325 |
| E(HARM)=0.000 E(CDIH)=22.321 E(NCS )=0.000 E(NOE )=76.662 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1350 steps -----------------------
| E(kin)+E(total)=841.477 E(kin)=76.237 temperature=2.784 |
| Etotal =837.929 grad(E)=0.558 E(BOND)=128.635 E(ANGL)=77.547 |
| E(DIHE)=119.691 E(IMPR)=28.722 E(VDW )=182.852 E(ELEC)=525.343 |
| E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=11.384 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1067464 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068165 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1068739 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069724 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070314 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1400 at 5.60000 ps --------------------------------
| E(kin)+E(total)=-4629.528 E(kin)=13640.108 temperature=498.096 |
| Etotal =-18269.635 grad(E)=34.997 E(BOND)=4291.553 E(ANGL)=3568.872 |
| E(DIHE)=2538.573 E(IMPR)=342.491 E(VDW )=756.665 E(ELEC)=-29859.701 |
| E(HARM)=0.000 E(CDIH)=21.544 E(NCS )=0.000 E(NOE )=70.367 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4750.454 E(kin)=13680.060 temperature=499.555 |
| Etotal =-18430.514 grad(E)=34.720 E(BOND)=4246.271 E(ANGL)=3590.634 |
| E(DIHE)=2509.988 E(IMPR)=344.025 E(VDW )=740.189 E(ELEC)=-29952.011 |
| E(HARM)=0.000 E(CDIH)=22.183 E(NCS )=0.000 E(NOE )=68.207 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=51.669 E(kin)=61.712 temperature=2.254 |
| Etotal =88.460 grad(E)=0.212 E(BOND)=58.542 E(ANGL)=40.113 |
| E(DIHE)=17.408 E(IMPR)=8.578 E(VDW )=14.127 E(ELEC)=68.387 |
| E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=4.905 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1400 steps -----------------------------
| E(kin)+E(total)=-4038.587 E(kin)=13702.522 temperature=500.375 |
| Etotal =-17741.109 grad(E)=35.120 E(BOND)=4345.626 E(ANGL)=3613.664 |
| E(DIHE)=2588.783 E(IMPR)=345.479 E(VDW )=1091.690 E(ELEC)=-29825.028 |
| E(HARM)=0.000 E(CDIH)=22.316 E(NCS )=0.000 E(NOE )=76.360 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1400 steps -----------------------
| E(kin)+E(total)=837.651 E(kin)=75.889 temperature=2.771 |
| Etotal =833.626 grad(E)=0.555 E(BOND)=128.234 E(ANGL)=76.654 |
| E(DIHE)=118.554 E(IMPR)=28.252 E(VDW )=191.896 E(ELEC)=516.617 |
| E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=11.326 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1070778 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1071260 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1071874 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1072581 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1450 at 5.80000 ps --------------------------------
| E(kin)+E(total)=-4581.779 E(kin)=13702.985 temperature=500.392 |
| Etotal =-18284.764 grad(E)=35.171 E(BOND)=4317.706 E(ANGL)=3627.112 |
| E(DIHE)=2535.493 E(IMPR)=341.793 E(VDW )=951.973 E(ELEC)=-30158.589 |
| E(HARM)=0.000 E(CDIH)=23.553 E(NCS )=0.000 E(NOE )=76.195 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4564.644 E(kin)=13689.310 temperature=499.893 |
| Etotal =-18253.953 grad(E)=34.835 E(BOND)=4284.496 E(ANGL)=3567.425 |
| E(DIHE)=2548.084 E(IMPR)=349.626 E(VDW )=874.051 E(ELEC)=-29967.949 |
| E(HARM)=0.000 E(CDIH)=19.900 E(NCS )=0.000 E(NOE )=70.414 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.645 E(kin)=51.707 temperature=1.888 |
| Etotal =62.567 grad(E)=0.205 E(BOND)=50.882 E(ANGL)=44.586 |
| E(DIHE)=5.688 E(IMPR)=7.264 E(VDW )=88.896 E(ELEC)=100.901 |
| E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=5.044 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1450 steps -----------------------------
| E(kin)+E(total)=-4056.727 E(kin)=13702.066 temperature=500.359 |
| Etotal =-17758.794 grad(E)=35.110 E(BOND)=4343.518 E(ANGL)=3612.070 |
| E(DIHE)=2587.380 E(IMPR)=345.622 E(VDW )=1084.185 E(ELEC)=-29829.956 |
| E(HARM)=0.000 E(CDIH)=22.233 E(NCS )=0.000 E(NOE )=76.155 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1450 steps -----------------------
| E(kin)+E(total)=828.696 E(kin)=75.224 temperature=2.747 |
| Etotal =824.536 grad(E)=0.549 E(BOND)=126.849 E(ANGL)=76.243 |
| E(DIHE)=116.733 E(IMPR)=27.804 E(VDW )=193.401 E(ELEC)=508.646 |
| E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=11.221 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1072974 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073245 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073807 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074388 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074954 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1500 at 6.00000 ps --------------------------------
| E(kin)+E(total)=-4825.842 E(kin)=13606.443 temperature=496.867 |
| Etotal =-18432.285 grad(E)=34.996 E(BOND)=4278.275 E(ANGL)=3565.770 |
| E(DIHE)=2531.403 E(IMPR)=313.080 E(VDW )=850.194 E(ELEC)=-30066.315 |
| E(HARM)=0.000 E(CDIH)=15.450 E(NCS )=0.000 E(NOE )=79.857 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4723.238 E(kin)=13719.877 temperature=501.009 |
| Etotal =-18443.115 grad(E)=34.743 E(BOND)=4261.684 E(ANGL)=3532.995 |
| E(DIHE)=2532.842 E(IMPR)=329.908 E(VDW )=923.012 E(ELEC)=-30125.715 |
| E(HARM)=0.000 E(CDIH)=21.685 E(NCS )=0.000 E(NOE )=80.474 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=61.136 E(kin)=75.859 temperature=2.770 |
| Etotal =87.999 grad(E)=0.249 E(BOND)=51.782 E(ANGL)=47.851 |
| E(DIHE)=12.294 E(IMPR)=14.566 E(VDW )=42.875 E(ELEC)=72.043 |
| E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=6.222 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1500 steps -----------------------------
| E(kin)+E(total)=-4078.944 E(kin)=13702.660 temperature=500.380 |
| Etotal =-17781.604 grad(E)=35.098 E(BOND)=4340.790 E(ANGL)=3609.434 |
| E(DIHE)=2585.562 E(IMPR)=345.098 E(VDW )=1078.813 E(ELEC)=-29839.815 |
| E(HARM)=0.000 E(CDIH)=22.215 E(NCS )=0.000 E(NOE )=76.299 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1500 steps -----------------------
| E(kin)+E(total)=823.580 E(kin)=75.313 temperature=2.750 |
| Etotal =820.089 grad(E)=0.546 E(BOND)=125.935 E(ANGL)=76.792 |
| E(DIHE)=115.210 E(IMPR)=27.610 E(VDW )=192.498 E(ELEC)=503.079 |
| E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=11.118 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1075392 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1075601 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1075996 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076284 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076571 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1550 at 6.20000 ps --------------------------------
| E(kin)+E(total)=-4709.444 E(kin)=13813.043 temperature=504.411 |
| Etotal =-18522.487 grad(E)=34.328 E(BOND)=4182.361 E(ANGL)=3529.904 |
| E(DIHE)=2512.299 E(IMPR)=328.901 E(VDW )=879.882 E(ELEC)=-30057.297 |
| E(HARM)=0.000 E(CDIH)=25.813 E(NCS )=0.000 E(NOE )=75.650 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4712.186 E(kin)=13679.842 temperature=499.547 |
| Etotal =-18392.028 grad(E)=34.759 E(BOND)=4258.853 E(ANGL)=3554.266 |
| E(DIHE)=2519.434 E(IMPR)=327.219 E(VDW )=854.072 E(ELEC)=-30008.474 |
| E(HARM)=0.000 E(CDIH)=21.597 E(NCS )=0.000 E(NOE )=81.005 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=64.051 E(kin)=61.778 temperature=2.256 |
| Etotal =78.139 grad(E)=0.241 E(BOND)=52.893 E(ANGL)=46.629 |
| E(DIHE)=12.252 E(IMPR)=7.834 E(VDW )=26.977 E(ELEC)=53.058 |
| E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=7.085 |
| 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 1550 steps -----------------------------
| E(kin)+E(total)=-4099.371 E(kin)=13701.924 temperature=500.354 |
| Etotal =-17801.295 grad(E)=35.087 E(BOND)=4338.147 E(ANGL)=3607.654 |
| E(DIHE)=2583.429 E(IMPR)=344.522 E(VDW )=1071.563 E(ELEC)=-29845.255 |
| E(HARM)=0.000 E(CDIH)=22.195 E(NCS )=0.000 E(NOE )=76.451 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1550 steps -----------------------
| E(kin)+E(total)=817.958 E(kin)=75.023 temperature=2.740 |
| Etotal =814.052 grad(E)=0.542 E(BOND)=125.091 E(ANGL)=76.628 |
| E(DIHE)=113.958 E(IMPR)=27.380 E(VDW )=193.546 E(ELEC)=495.886 |
| E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=11.042 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1076893 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077343 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077704 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077897 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1600 at 6.40000 ps --------------------------------
| E(kin)+E(total)=-4636.153 E(kin)=13714.008 temperature=500.795 |
| Etotal =-18350.161 grad(E)=34.611 E(BOND)=4267.527 E(ANGL)=3481.032 |
| E(DIHE)=2524.232 E(IMPR)=328.583 E(VDW )=854.470 E(ELEC)=-29898.183 |
| E(HARM)=0.000 E(CDIH)=26.924 E(NCS )=0.000 E(NOE )=65.253 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4692.884 E(kin)=13681.368 temperature=499.603 |
| Etotal =-18374.252 grad(E)=34.751 E(BOND)=4255.391 E(ANGL)=3543.219 |
| E(DIHE)=2532.096 E(IMPR)=332.308 E(VDW )=903.828 E(ELEC)=-30029.452 |
| E(HARM)=0.000 E(CDIH)=25.062 E(NCS )=0.000 E(NOE )=63.296 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.951 E(kin)=39.098 temperature=1.428 |
| Etotal =54.311 grad(E)=0.176 E(BOND)=51.123 E(ANGL)=43.031 |
| E(DIHE)=9.472 E(IMPR)=5.817 E(VDW )=36.841 E(ELEC)=45.629 |
| E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=3.719 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1600 steps -----------------------------
| E(kin)+E(total)=-4117.919 E(kin)=13701.282 temperature=500.330 |
| Etotal =-17819.200 grad(E)=35.076 E(BOND)=4335.561 E(ANGL)=3605.641 |
| E(DIHE)=2581.825 E(IMPR)=344.140 E(VDW )=1066.321 E(ELEC)=-29851.012 |
| E(HARM)=0.000 E(CDIH)=22.284 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 1600 steps -----------------------
| E(kin)+E(total)=811.694 E(kin)=74.250 temperature=2.711 |
| Etotal =807.466 grad(E)=0.537 E(BOND)=124.289 E(ANGL)=76.629 |
| E(DIHE)=112.531 E(IMPR)=27.052 E(VDW )=192.831 E(ELEC)=489.194 |
| E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=11.126 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1078190 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078277 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078256 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078116 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078496 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1650 at 6.60000 ps --------------------------------
| E(kin)+E(total)=-4595.113 E(kin)=13778.030 temperature=503.133 |
| Etotal =-18373.143 grad(E)=34.690 E(BOND)=4228.376 E(ANGL)=3596.422 |
| E(DIHE)=2493.822 E(IMPR)=351.890 E(VDW )=828.954 E(ELEC)=-29950.485 |
| E(HARM)=0.000 E(CDIH)=22.443 E(NCS )=0.000 E(NOE )=55.436 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4639.712 E(kin)=13689.852 temperature=499.913 |
| Etotal =-18329.564 grad(E)=34.768 E(BOND)=4240.705 E(ANGL)=3540.247 |
| E(DIHE)=2516.203 E(IMPR)=335.423 E(VDW )=743.929 E(ELEC)=-29803.529 |
| E(HARM)=0.000 E(CDIH)=22.429 E(NCS )=0.000 E(NOE )=75.030 |
| 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)=40.237 E(kin)=58.061 temperature=2.120 |
| Etotal =65.201 grad(E)=0.094 E(BOND)=54.651 E(ANGL)=43.837 |
| E(DIHE)=11.608 E(IMPR)=6.569 E(VDW )=53.463 E(ELEC)=58.998 |
| E(HARM)=0.000 E(CDIH)=4.369 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 1650 steps -----------------------------
| E(kin)+E(total)=-4133.731 E(kin)=13700.935 temperature=500.317 |
| Etotal =-17834.666 grad(E)=35.067 E(BOND)=4332.686 E(ANGL)=3603.659 |
| E(DIHE)=2579.836 E(IMPR)=343.876 E(VDW )=1056.552 E(ELEC)=-29849.573 |
| E(HARM)=0.000 E(CDIH)=22.289 E(NCS )=0.000 E(NOE )=76.009 |
| 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 1650 steps -----------------------
| E(kin)+E(total)=804.320 E(kin)=73.838 temperature=2.696 |
| Etotal =800.017 grad(E)=0.532 E(BOND)=123.833 E(ANGL)=76.668 |
| E(DIHE)=111.401 E(IMPR)=26.705 E(VDW )=197.984 E(ELEC)=481.903 |
| E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=11.067 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1078928 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079025 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079183 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078855 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1700 at 6.80000 ps --------------------------------
| E(kin)+E(total)=-4687.194 E(kin)=13657.810 temperature=498.743 |
| Etotal =-18345.004 grad(E)=34.718 E(BOND)=4294.611 E(ANGL)=3515.412 |
| E(DIHE)=2502.766 E(IMPR)=322.993 E(VDW )=856.142 E(ELEC)=-29958.056 |
| E(HARM)=0.000 E(CDIH)=32.719 E(NCS )=0.000 E(NOE )=88.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4618.432 E(kin)=13700.469 temperature=500.300 |
| Etotal =-18318.901 grad(E)=34.789 E(BOND)=4266.425 E(ANGL)=3571.827 |
| E(DIHE)=2495.876 E(IMPR)=337.033 E(VDW )=856.230 E(ELEC)=-29944.877 |
| E(HARM)=0.000 E(CDIH)=25.345 E(NCS )=0.000 E(NOE )=73.240 |
| 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)=45.675 E(kin)=54.363 temperature=1.985 |
| Etotal =68.515 grad(E)=0.101 E(BOND)=50.532 E(ANGL)=34.660 |
| E(DIHE)=9.285 E(IMPR)=7.526 E(VDW )=42.317 E(ELEC)=44.059 |
| E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=11.037 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1700 steps -----------------------------
| E(kin)+E(total)=-4147.986 E(kin)=13700.922 temperature=500.317 |
| Etotal =-17848.908 grad(E)=35.059 E(BOND)=4330.737 E(ANGL)=3602.723 |
| E(DIHE)=2577.367 E(IMPR)=343.674 E(VDW )=1050.660 E(ELEC)=-29852.376 |
| E(HARM)=0.000 E(CDIH)=22.379 E(NCS )=0.000 E(NOE )=75.927 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1700 steps -----------------------
| E(kin)+E(total)=796.663 E(kin)=73.339 temperature=2.678 |
| Etotal =792.486 grad(E)=0.526 E(BOND)=122.817 E(ANGL)=75.956 |
| E(DIHE)=110.674 E(IMPR)=26.367 E(VDW )=198.099 E(ELEC)=475.097 |
| E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=11.076 |
| 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 1079351 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079595 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079653 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079806 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079863 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1750 at 7.00000 ps --------------------------------
| E(kin)+E(total)=-4501.205 E(kin)=13704.370 temperature=500.443 |
| Etotal =-18205.574 grad(E)=34.725 E(BOND)=4263.428 E(ANGL)=3502.758 |
| E(DIHE)=2514.862 E(IMPR)=339.701 E(VDW )=658.061 E(ELEC)=-29597.132 |
| E(HARM)=0.000 E(CDIH)=29.578 E(NCS )=0.000 E(NOE )=83.170 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4561.900 E(kin)=13669.147 temperature=499.157 |
| Etotal =-18231.047 grad(E)=34.838 E(BOND)=4267.647 E(ANGL)=3534.251 |
| E(DIHE)=2510.384 E(IMPR)=333.895 E(VDW )=723.234 E(ELEC)=-29699.669 |
| E(HARM)=0.000 E(CDIH)=24.010 E(NCS )=0.000 E(NOE )=75.202 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.822 E(kin)=43.580 temperature=1.591 |
| Etotal =50.441 grad(E)=0.130 E(BOND)=40.187 E(ANGL)=31.627 |
| E(DIHE)=9.136 E(IMPR)=9.111 E(VDW )=83.702 E(ELEC)=119.925 |
| E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=8.443 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1750 steps -----------------------------
| E(kin)+E(total)=-4159.813 E(kin)=13700.014 temperature=500.284 |
| Etotal =-17859.826 grad(E)=35.052 E(BOND)=4328.935 E(ANGL)=3600.767 |
| E(DIHE)=2575.453 E(IMPR)=343.395 E(VDW )=1041.305 E(ELEC)=-29848.013 |
| E(HARM)=0.000 E(CDIH)=22.425 E(NCS )=0.000 E(NOE )=75.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1750 steps -----------------------
| E(kin)+E(total)=788.261 E(kin)=72.851 temperature=2.660 |
| Etotal =783.719 grad(E)=0.521 E(BOND)=121.695 E(ANGL)=75.915 |
| E(DIHE)=109.662 E(IMPR)=26.084 E(VDW )=203.218 E(ELEC)=469.389 |
| E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=11.011 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1079906 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079962 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1080625 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081003 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081160 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1800 at 7.20000 ps --------------------------------
| E(kin)+E(total)=-4626.833 E(kin)=13773.620 temperature=502.972 |
| Etotal =-18400.453 grad(E)=34.675 E(BOND)=4228.559 E(ANGL)=3470.550 |
| E(DIHE)=2539.800 E(IMPR)=339.884 E(VDW )=758.660 E(ELEC)=-29822.942 |
| E(HARM)=0.000 E(CDIH)=18.171 E(NCS )=0.000 E(NOE )=66.864 |
| 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)=-4545.271 E(kin)=13711.080 temperature=500.688 |
| Etotal =-18256.351 grad(E)=34.818 E(BOND)=4281.506 E(ANGL)=3558.511 |
| E(DIHE)=2542.101 E(IMPR)=326.449 E(VDW )=745.466 E(ELEC)=-29795.220 |
| E(HARM)=0.000 E(CDIH)=20.007 E(NCS )=0.000 E(NOE )=64.827 |
| 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)=44.174 E(kin)=50.725 temperature=1.852 |
| Etotal =70.865 grad(E)=0.177 E(BOND)=63.456 E(ANGL)=39.988 |
| E(DIHE)=13.041 E(IMPR)=13.104 E(VDW )=43.600 E(ELEC)=67.909 |
| E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=8.554 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1800 steps -----------------------------
| E(kin)+E(total)=-4170.520 E(kin)=13700.321 temperature=500.295 |
| Etotal =-17870.841 grad(E)=35.046 E(BOND)=4327.617 E(ANGL)=3599.593 |
| E(DIHE)=2574.526 E(IMPR)=342.924 E(VDW )=1033.087 E(ELEC)=-29846.546 |
| E(HARM)=0.000 E(CDIH)=22.358 E(NCS )=0.000 E(NOE )=75.599 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1800 steps -----------------------
| E(kin)+E(total)=779.848 E(kin)=72.350 temperature=2.642 |
| Etotal =775.590 grad(E)=0.516 E(BOND)=120.710 E(ANGL)=75.470 |
| E(DIHE)=108.289 E(IMPR)=25.961 E(VDW )=206.317 E(ELEC)=463.043 |
| E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=11.100 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1081574 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081718 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081921 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081746 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1850 at 7.40000 ps --------------------------------
| E(kin)+E(total)=-4635.105 E(kin)=13761.976 temperature=502.546 |
| Etotal =-18397.081 grad(E)=34.741 E(BOND)=4252.658 E(ANGL)=3514.436 |
| E(DIHE)=2513.417 E(IMPR)=346.538 E(VDW )=921.712 E(ELEC)=-30026.594 |
| E(HARM)=0.000 E(CDIH)=18.282 E(NCS )=0.000 E(NOE )=62.469 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4698.265 E(kin)=13692.779 temperature=500.020 |
| Etotal =-18391.044 grad(E)=34.720 E(BOND)=4275.507 E(ANGL)=3544.701 |
| E(DIHE)=2525.801 E(IMPR)=349.316 E(VDW )=843.486 E(ELEC)=-30017.818 |
| E(HARM)=0.000 E(CDIH)=20.354 E(NCS )=0.000 E(NOE )=67.609 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.580 E(kin)=59.068 temperature=2.157 |
| Etotal =70.706 grad(E)=0.177 E(BOND)=47.592 E(ANGL)=52.069 |
| E(DIHE)=9.878 E(IMPR)=9.624 E(VDW )=42.062 E(ELEC)=52.675 |
| E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=5.740 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1850 steps -----------------------------
| E(kin)+E(total)=-4184.783 E(kin)=13700.117 temperature=500.288 |
| Etotal =-17884.900 grad(E)=35.037 E(BOND)=4326.209 E(ANGL)=3598.109 |
| E(DIHE)=2573.210 E(IMPR)=343.097 E(VDW )=1027.963 E(ELEC)=-29851.175 |
| E(HARM)=0.000 E(CDIH)=22.304 E(NCS )=0.000 E(NOE )=75.383 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1850 steps -----------------------
| E(kin)+E(total)=774.020 E(kin)=72.034 temperature=2.630 |
| Etotal =769.762 grad(E)=0.512 E(BOND)=119.623 E(ANGL)=75.460 |
| E(DIHE)=107.120 E(IMPR)=25.678 E(VDW )=205.936 E(ELEC)=457.669 |
| E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=11.066 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1081685 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081593 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081563 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081478 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081298 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1900 at 7.60000 ps --------------------------------
| E(kin)+E(total)=-4843.776 E(kin)=13683.696 temperature=499.688 |
| Etotal =-18527.472 grad(E)=34.601 E(BOND)=4197.229 E(ANGL)=3527.268 |
| E(DIHE)=2513.169 E(IMPR)=347.036 E(VDW )=784.641 E(ELEC)=-29999.286 |
| E(HARM)=0.000 E(CDIH)=31.077 E(NCS )=0.000 E(NOE )=71.394 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4733.546 E(kin)=13716.098 temperature=500.871 |
| Etotal =-18449.644 grad(E)=34.691 E(BOND)=4270.552 E(ANGL)=3517.136 |
| E(DIHE)=2506.599 E(IMPR)=352.171 E(VDW )=941.092 E(ELEC)=-30128.455 |
| E(HARM)=0.000 E(CDIH)=22.369 E(NCS )=0.000 E(NOE )=68.892 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=56.463 E(kin)=59.349 temperature=2.167 |
| Etotal =79.473 grad(E)=0.108 E(BOND)=48.172 E(ANGL)=46.986 |
| E(DIHE)=8.940 E(IMPR)=12.690 E(VDW )=55.648 E(ELEC)=52.690 |
| E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=4.322 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1900 steps -----------------------------
| E(kin)+E(total)=-4199.224 E(kin)=13700.538 temperature=500.303 |
| Etotal =-17899.762 grad(E)=35.028 E(BOND)=4324.744 E(ANGL)=3595.978 |
| E(DIHE)=2571.457 E(IMPR)=343.336 E(VDW )=1025.677 E(ELEC)=-29858.472 |
| E(HARM)=0.000 E(CDIH)=22.306 E(NCS )=0.000 E(NOE )=75.212 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1900 steps -----------------------
| E(kin)+E(total)=768.857 E(kin)=71.774 temperature=2.621 |
| Etotal =765.035 grad(E)=0.509 E(BOND)=118.632 E(ANGL)=75.964 |
| E(DIHE)=106.247 E(IMPR)=25.463 E(VDW )=203.883 E(ELEC)=453.863 |
| E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=10.991 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1080991 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081019 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1080725 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1080075 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079696 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1950 at 7.80000 ps --------------------------------
| E(kin)+E(total)=-4725.676 E(kin)=13721.649 temperature=501.074 |
| Etotal =-18447.325 grad(E)=34.652 E(BOND)=4243.373 E(ANGL)=3466.348 |
| E(DIHE)=2514.078 E(IMPR)=331.983 E(VDW )=827.833 E(ELEC)=-29931.912 |
| E(HARM)=0.000 E(CDIH)=34.078 E(NCS )=0.000 E(NOE )=66.894 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-4733.179 E(kin)=13677.985 temperature=499.479 |
| Etotal =-18411.165 grad(E)=34.692 E(BOND)=4254.975 E(ANGL)=3535.209 |
| E(DIHE)=2516.302 E(IMPR)=333.121 E(VDW )=744.851 E(ELEC)=-29887.790 |
| E(HARM)=0.000 E(CDIH)=22.897 E(NCS )=0.000 E(NOE )=69.269 |
| 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)=49.808 E(kin)=52.555 temperature=1.919 |
| Etotal =54.994 grad(E)=0.109 E(BOND)=48.470 E(ANGL)=46.789 |
| E(DIHE)=4.914 E(IMPR)=10.139 E(VDW )=34.192 E(ELEC)=68.979 |
| E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=4.620 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1950 steps -----------------------------
| E(kin)+E(total)=-4212.915 E(kin)=13699.960 temperature=500.282 |
| Etotal =-17912.875 grad(E)=35.019 E(BOND)=4322.955 E(ANGL)=3594.420 |
| E(DIHE)=2570.042 E(IMPR)=343.074 E(VDW )=1018.476 E(ELEC)=-29859.224 |
| E(HARM)=0.000 E(CDIH)=22.321 E(NCS )=0.000 E(NOE )=75.060 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1950 steps -----------------------
| E(kin)+E(total)=763.655 E(kin)=71.435 temperature=2.609 |
| Etotal =759.528 grad(E)=0.505 E(BOND)=117.875 E(ANGL)=75.967 |
| E(DIHE)=105.241 E(IMPR)=25.238 E(VDW )=206.162 E(ELEC)=448.167 |
| E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=10.915 |
| 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 1079350 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079067 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078852 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078675 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078374 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 2000 at 8.00000 ps --------------------------------
| E(kin)+E(total)=-4462.895 E(kin)=13695.217 temperature=500.109 |
| Etotal =-18158.112 grad(E)=34.769 E(BOND)=4297.545 E(ANGL)=3491.692 |
| E(DIHE)=2523.567 E(IMPR)=349.425 E(VDW )=757.382 E(ELEC)=-29677.654 |
| E(HARM)=0.000 E(CDIH)=21.248 E(NCS )=0.000 E(NOE )=78.685 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4655.294 E(kin)=13659.596 temperature=498.808 |
| Etotal =-18314.889 grad(E)=34.737 E(BOND)=4266.661 E(ANGL)=3513.441 |
| E(DIHE)=2512.612 E(IMPR)=340.482 E(VDW )=765.661 E(ELEC)=-29808.908 |
| E(HARM)=0.000 E(CDIH)=19.326 E(NCS )=0.000 E(NOE )=75.836 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=104.946 E(kin)=47.842 temperature=1.747 |
| Etotal =128.383 grad(E)=0.126 E(BOND)=38.170 E(ANGL)=35.644 |
| E(DIHE)=11.252 E(IMPR)=4.673 E(VDW )=35.038 E(ELEC)=129.050 |
| E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=6.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 2000 steps -----------------------------
| E(kin)+E(total)=-4223.975 E(kin)=13698.950 temperature=500.245 |
| Etotal =-17922.925 grad(E)=35.012 E(BOND)=4321.548 E(ANGL)=3592.396 |
| E(DIHE)=2568.607 E(IMPR)=343.009 E(VDW )=1012.156 E(ELEC)=-29857.966 |
| E(HARM)=0.000 E(CDIH)=22.246 E(NCS )=0.000 E(NOE )=75.079 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 2000 steps -----------------------
| E(kin)+E(total)=757.388 E(kin)=71.221 temperature=2.601 |
| Etotal =752.870 grad(E)=0.501 E(BOND)=116.880 E(ANGL)=76.278 |
| E(DIHE)=104.318 E(IMPR)=24.935 E(VDW )=207.434 E(ELEC)=443.069 |
| E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=10.827 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 9187
SELRPN: 0 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.06650 -0.00270 -0.02660
ang. mom. [amu A/ps] :-101042.32804 301146.98270-505618.28226
kin. ener. [Kcal/mol] : 2.81982
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 22059 exclusions, 7197 interactions(1-4) and 14862 GB exclusions
NBONDS: found 1078262 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)=-2540.832 E(kin)=13772.810 temperature=502.942 |
| Etotal =-16313.642 grad(E)=34.346 E(BOND)=4226.678 E(ANGL)=3584.881 |
| E(DIHE)=4205.945 E(IMPR)=489.195 E(VDW )=757.382 E(ELEC)=-29677.654 |
| E(HARM)=0.000 E(CDIH)=21.248 E(NCS )=0.000 E(NOE )=78.685 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1078165 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078097 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077690 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077580 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-2949.580 E(kin)=13770.378 temperature=502.853 |
| Etotal =-16719.958 grad(E)=34.763 E(BOND)=4357.795 E(ANGL)=3522.430 |
| E(DIHE)=3989.284 E(IMPR)=450.611 E(VDW )=761.988 E(ELEC)=-29904.607 |
| E(HARM)=0.000 E(CDIH)=25.065 E(NCS )=0.000 E(NOE )=77.476 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2734.091 E(kin)=13745.210 temperature=501.934 |
| Etotal =-16479.301 grad(E)=35.037 E(BOND)=4305.162 E(ANGL)=3613.819 |
| E(DIHE)=4049.249 E(IMPR)=442.442 E(VDW )=783.493 E(ELEC)=-29773.683 |
| E(HARM)=0.000 E(CDIH)=20.068 E(NCS )=0.000 E(NOE )=80.149 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=132.515 E(kin)=71.449 temperature=2.609 |
| Etotal =150.714 grad(E)=0.335 E(BOND)=60.143 E(ANGL)=61.843 |
| E(DIHE)=57.492 E(IMPR)=14.428 E(VDW )=45.300 E(ELEC)=74.834 |
| E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=6.481 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1077813 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077723 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077435 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077467 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077184 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2963.475 E(kin)=13622.834 temperature=497.465 |
| Etotal =-16586.310 grad(E)=35.080 E(BOND)=4359.954 E(ANGL)=3497.997 |
| E(DIHE)=3994.189 E(IMPR)=415.953 E(VDW )=850.529 E(ELEC)=-29806.617 |
| E(HARM)=0.000 E(CDIH)=21.155 E(NCS )=0.000 E(NOE )=80.529 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3045.582 E(kin)=13691.716 temperature=499.981 |
| Etotal =-16737.298 grad(E)=34.853 E(BOND)=4265.590 E(ANGL)=3570.936 |
| E(DIHE)=3979.913 E(IMPR)=445.334 E(VDW )=776.351 E(ELEC)=-29871.460 |
| E(HARM)=0.000 E(CDIH)=23.586 E(NCS )=0.000 E(NOE )=72.452 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.420 E(kin)=63.576 temperature=2.322 |
| Etotal =74.835 grad(E)=0.218 E(BOND)=44.516 E(ANGL)=50.566 |
| E(DIHE)=14.177 E(IMPR)=13.441 E(VDW )=24.776 E(ELEC)=72.261 |
| E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=9.798 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2889.837 E(kin)=13718.463 temperature=500.957 |
| Etotal =-16608.299 grad(E)=34.945 E(BOND)=4285.376 E(ANGL)=3592.377 |
| E(DIHE)=4014.581 E(IMPR)=443.888 E(VDW )=779.922 E(ELEC)=-29822.571 |
| E(HARM)=0.000 E(CDIH)=21.827 E(NCS )=0.000 E(NOE )=76.301 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=184.454 E(kin)=72.725 temperature=2.656 |
| Etotal =175.494 grad(E)=0.297 E(BOND)=56.488 E(ANGL)=60.419 |
| E(DIHE)=54.361 E(IMPR)=14.018 E(VDW )=36.684 E(ELEC)=88.323 |
| E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=9.155 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1077285 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076608 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076483 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076561 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3040.204 E(kin)=13756.165 temperature=502.334 |
| Etotal =-16796.369 grad(E)=34.564 E(BOND)=4205.711 E(ANGL)=3527.072 |
| E(DIHE)=3930.813 E(IMPR)=426.214 E(VDW )=737.113 E(ELEC)=-29715.691 |
| E(HARM)=0.000 E(CDIH)=17.784 E(NCS )=0.000 E(NOE )=74.614 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2937.579 E(kin)=13703.158 temperature=500.399 |
| Etotal =-16640.737 grad(E)=34.933 E(BOND)=4282.274 E(ANGL)=3560.617 |
| E(DIHE)=3973.026 E(IMPR)=421.902 E(VDW )=812.563 E(ELEC)=-29794.216 |
| E(HARM)=0.000 E(CDIH)=23.519 E(NCS )=0.000 E(NOE )=79.577 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=40.623 E(kin)=83.612 temperature=3.053 |
| Etotal =96.170 grad(E)=0.322 E(BOND)=64.269 E(ANGL)=67.370 |
| E(DIHE)=19.903 E(IMPR)=8.447 E(VDW )=34.336 E(ELEC)=42.671 |
| E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=7.341 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2905.751 E(kin)=13713.361 temperature=500.771 |
| Etotal =-16619.112 grad(E)=34.941 E(BOND)=4284.342 E(ANGL)=3581.791 |
| E(DIHE)=4000.729 E(IMPR)=436.559 E(VDW )=790.802 E(ELEC)=-29813.119 |
| E(HARM)=0.000 E(CDIH)=22.391 E(NCS )=0.000 E(NOE )=77.393 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=154.074 E(kin)=76.865 temperature=2.807 |
| Etotal =154.430 grad(E)=0.306 E(BOND)=59.214 E(ANGL)=64.581 |
| E(DIHE)=49.858 E(IMPR)=16.193 E(VDW )=39.076 E(ELEC)=77.371 |
| E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=8.731 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1076456 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076813 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077051 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076495 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076609 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-2920.235 E(kin)=13561.797 temperature=495.237 |
| Etotal =-16482.032 grad(E)=35.039 E(BOND)=4234.960 E(ANGL)=3671.657 |
| E(DIHE)=3969.309 E(IMPR)=413.232 E(VDW )=639.771 E(ELEC)=-29490.588 |
| E(HARM)=0.000 E(CDIH)=16.949 E(NCS )=0.000 E(NOE )=62.678 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2988.540 E(kin)=13674.353 temperature=499.347 |
| Etotal =-16662.893 grad(E)=34.886 E(BOND)=4260.738 E(ANGL)=3585.819 |
| E(DIHE)=3973.301 E(IMPR)=412.653 E(VDW )=722.904 E(ELEC)=-29717.076 |
| E(HARM)=0.000 E(CDIH)=19.358 E(NCS )=0.000 E(NOE )=79.409 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.505 E(kin)=81.766 temperature=2.986 |
| Etotal =92.173 grad(E)=0.280 E(BOND)=58.543 E(ANGL)=55.700 |
| E(DIHE)=18.151 E(IMPR)=14.157 E(VDW )=59.454 E(ELEC)=74.346 |
| E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=11.829 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2926.448 E(kin)=13703.609 temperature=500.415 |
| Etotal =-16630.057 grad(E)=34.927 E(BOND)=4278.441 E(ANGL)=3582.798 |
| E(DIHE)=3993.872 E(IMPR)=430.583 E(VDW )=773.828 E(ELEC)=-29789.109 |
| E(HARM)=0.000 E(CDIH)=21.633 E(NCS )=0.000 E(NOE )=77.897 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=139.714 E(kin)=79.924 temperature=2.919 |
| Etotal =142.723 grad(E)=0.301 E(BOND)=59.925 E(ANGL)=62.504 |
| E(DIHE)=45.692 E(IMPR)=18.813 E(VDW )=53.789 E(ELEC)=87.184 |
| E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=9.639 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.02142 0.00164 0.01575
ang. mom. [amu A/ps] : 203262.57370-283933.01842 -90076.78838
kin. ener. [Kcal/mol] : 0.38949
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-3270.712 E(kin)=13016.930 temperature=475.340 |
| Etotal =-16287.641 grad(E)=34.628 E(BOND)=4167.841 E(ANGL)=3767.874 |
| E(DIHE)=3969.309 E(IMPR)=578.525 E(VDW )=639.771 E(ELEC)=-29490.588 |
| E(HARM)=0.000 E(CDIH)=16.949 E(NCS )=0.000 E(NOE )=62.678 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1076381 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076052 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1075473 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074921 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-4067.545 E(kin)=13074.947 temperature=477.458 |
| Etotal =-17142.492 grad(E)=34.584 E(BOND)=4096.802 E(ANGL)=3505.854 |
| E(DIHE)=3908.166 E(IMPR)=482.587 E(VDW )=711.260 E(ELEC)=-29979.545 |
| E(HARM)=0.000 E(CDIH)=33.006 E(NCS )=0.000 E(NOE )=99.378 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3763.602 E(kin)=13108.665 temperature=478.689 |
| Etotal =-16872.267 grad(E)=34.694 E(BOND)=4189.558 E(ANGL)=3552.040 |
| E(DIHE)=3945.222 E(IMPR)=490.240 E(VDW )=664.736 E(ELEC)=-29822.216 |
| E(HARM)=0.000 E(CDIH)=20.236 E(NCS )=0.000 E(NOE )=87.917 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=299.136 E(kin)=106.196 temperature=3.878 |
| Etotal =277.814 grad(E)=0.406 E(BOND)=78.436 E(ANGL)=75.936 |
| E(DIHE)=21.555 E(IMPR)=22.542 E(VDW )=35.014 E(ELEC)=169.760 |
| E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=10.871 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1074486 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074129 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074257 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073831 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-4307.783 E(kin)=13037.683 temperature=476.097 |
| Etotal =-17345.465 grad(E)=34.489 E(BOND)=4026.289 E(ANGL)=3472.333 |
| E(DIHE)=3953.075 E(IMPR)=444.264 E(VDW )=948.976 E(ELEC)=-30291.666 |
| E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=87.442 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4305.773 E(kin)=13037.204 temperature=476.080 |
| Etotal =-17342.977 grad(E)=34.378 E(BOND)=4139.196 E(ANGL)=3442.126 |
| E(DIHE)=3938.868 E(IMPR)=452.837 E(VDW )=805.975 E(ELEC)=-30231.350 |
| E(HARM)=0.000 E(CDIH)=21.991 E(NCS )=0.000 E(NOE )=87.380 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=90.269 E(kin)=75.716 temperature=2.765 |
| Etotal =81.193 grad(E)=0.214 E(BOND)=63.725 E(ANGL)=48.272 |
| E(DIHE)=19.684 E(IMPR)=13.669 E(VDW )=54.465 E(ELEC)=80.907 |
| E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=8.180 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-4034.687 E(kin)=13072.935 temperature=477.385 |
| Etotal =-17107.622 grad(E)=34.536 E(BOND)=4164.377 E(ANGL)=3497.083 |
| E(DIHE)=3942.045 E(IMPR)=471.539 E(VDW )=735.356 E(ELEC)=-30026.783 |
| E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=87.649 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=349.718 E(kin)=98.904 temperature=3.612 |
| Etotal =311.895 grad(E)=0.361 E(BOND)=75.767 E(ANGL)=84.074 |
| E(DIHE)=20.884 E(IMPR)=26.406 E(VDW )=84.162 E(ELEC)=243.987 |
| E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=9.624 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1073718 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073998 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073764 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073814 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-4452.052 E(kin)=13168.594 temperature=480.878 |
| Etotal =-17620.647 grad(E)=34.241 E(BOND)=4018.464 E(ANGL)=3447.655 |
| E(DIHE)=3937.695 E(IMPR)=457.729 E(VDW )=841.585 E(ELEC)=-30406.232 |
| E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=70.461 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4347.184 E(kin)=13028.729 temperature=475.770 |
| Etotal =-17375.913 grad(E)=34.343 E(BOND)=4140.702 E(ANGL)=3437.255 |
| E(DIHE)=3944.108 E(IMPR)=462.539 E(VDW )=915.513 E(ELEC)=-30374.400 |
| E(HARM)=0.000 E(CDIH)=20.547 E(NCS )=0.000 E(NOE )=77.824 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.816 E(kin)=72.543 temperature=2.649 |
| Etotal =86.722 grad(E)=0.139 E(BOND)=55.328 E(ANGL)=42.597 |
| E(DIHE)=5.308 E(IMPR)=16.965 E(VDW )=38.988 E(ELEC)=48.039 |
| E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=6.386 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-4138.853 E(kin)=13058.200 temperature=476.847 |
| Etotal =-17197.053 grad(E)=34.472 E(BOND)=4156.485 E(ANGL)=3477.140 |
| E(DIHE)=3942.733 E(IMPR)=468.539 E(VDW )=795.408 E(ELEC)=-30142.655 |
| E(HARM)=0.000 E(CDIH)=20.924 E(NCS )=0.000 E(NOE )=84.374 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=321.862 E(kin)=93.326 temperature=3.408 |
| Etotal =288.712 grad(E)=0.319 E(BOND)=70.513 E(ANGL)=78.183 |
| E(DIHE)=17.352 E(IMPR)=24.058 E(VDW )=111.541 E(ELEC)=259.439 |
| E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=9.838 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1074028 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074054 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074261 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074595 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1075375 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-4541.935 E(kin)=13044.737 temperature=476.355 |
| Etotal =-17586.672 grad(E)=33.901 E(BOND)=4076.808 E(ANGL)=3416.247 |
| E(DIHE)=3986.327 E(IMPR)=463.959 E(VDW )=922.209 E(ELEC)=-30544.988 |
| E(HARM)=0.000 E(CDIH)=20.390 E(NCS )=0.000 E(NOE )=72.376 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4540.435 E(kin)=13014.058 temperature=475.235 |
| Etotal =-17554.494 grad(E)=34.184 E(BOND)=4123.094 E(ANGL)=3425.059 |
| E(DIHE)=3946.064 E(IMPR)=453.793 E(VDW )=851.763 E(ELEC)=-30449.588 |
| E(HARM)=0.000 E(CDIH)=19.406 E(NCS )=0.000 E(NOE )=75.915 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.398 E(kin)=61.987 temperature=2.264 |
| Etotal =57.420 grad(E)=0.182 E(BOND)=51.106 E(ANGL)=36.979 |
| E(DIHE)=14.919 E(IMPR)=13.107 E(VDW )=35.707 E(ELEC)=66.176 |
| E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=8.238 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-4239.248 E(kin)=13047.164 temperature=476.444 |
| Etotal =-17286.413 grad(E)=34.400 E(BOND)=4148.138 E(ANGL)=3464.120 |
| E(DIHE)=3943.565 E(IMPR)=464.852 E(VDW )=809.497 E(ELEC)=-30219.389 |
| E(HARM)=0.000 E(CDIH)=20.545 E(NCS )=0.000 E(NOE )=82.259 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=328.662 E(kin)=88.647 temperature=3.237 |
| Etotal =295.459 grad(E)=0.316 E(BOND)=67.757 E(ANGL)=73.721 |
| E(DIHE)=16.839 E(IMPR)=22.755 E(VDW )=101.219 E(ELEC)=263.135 |
| E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=10.148 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.05550 -0.02376 0.01790
ang. mom. [amu A/ps] :-239031.23767-752903.72369-399861.82032
kin. ener. [Kcal/mol] : 2.17650
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-5099.265 E(kin)=12278.119 temperature=448.360 |
| Etotal =-17377.384 grad(E)=33.551 E(BOND)=4010.765 E(ANGL)=3505.994 |
| E(DIHE)=3986.327 E(IMPR)=649.542 E(VDW )=922.209 E(ELEC)=-30544.988 |
| E(HARM)=0.000 E(CDIH)=20.390 E(NCS )=0.000 E(NOE )=72.376 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1075842 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076274 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076750 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-5730.508 E(kin)=12407.911 temperature=453.100 |
| Etotal =-18138.419 grad(E)=33.047 E(BOND)=3919.758 E(ANGL)=3262.213 |
| E(DIHE)=3926.415 E(IMPR)=497.064 E(VDW )=982.859 E(ELEC)=-30818.171 |
| E(HARM)=0.000 E(CDIH)=12.789 E(NCS )=0.000 E(NOE )=78.653 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5457.859 E(kin)=12403.884 temperature=452.953 |
| Etotal =-17861.743 grad(E)=33.195 E(BOND)=3979.303 E(ANGL)=3270.476 |
| E(DIHE)=3948.854 E(IMPR)=540.820 E(VDW )=857.659 E(ELEC)=-30550.212 |
| E(HARM)=0.000 E(CDIH)=17.286 E(NCS )=0.000 E(NOE )=74.072 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=214.778 E(kin)=61.069 temperature=2.230 |
| Etotal =204.438 grad(E)=0.235 E(BOND)=55.722 E(ANGL)=80.923 |
| E(DIHE)=19.695 E(IMPR)=41.711 E(VDW )=50.857 E(ELEC)=109.238 |
| E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=6.506 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1077849 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078685 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079392 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1080138 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-5926.035 E(kin)=12282.803 temperature=448.531 |
| Etotal =-18208.839 grad(E)=32.810 E(BOND)=3930.002 E(ANGL)=3235.595 |
| E(DIHE)=3952.892 E(IMPR)=519.112 E(VDW )=1034.117 E(ELEC)=-30963.961 |
| E(HARM)=0.000 E(CDIH)=17.405 E(NCS )=0.000 E(NOE )=66.000 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5830.203 E(kin)=12342.856 temperature=450.724 |
| Etotal =-18173.059 grad(E)=32.957 E(BOND)=3941.892 E(ANGL)=3235.872 |
| E(DIHE)=3951.234 E(IMPR)=517.675 E(VDW )=1071.542 E(ELEC)=-30988.225 |
| E(HARM)=0.000 E(CDIH)=18.482 E(NCS )=0.000 E(NOE )=78.469 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.626 E(kin)=56.753 temperature=2.072 |
| Etotal =72.127 grad(E)=0.207 E(BOND)=59.959 E(ANGL)=39.602 |
| E(DIHE)=13.449 E(IMPR)=11.872 E(VDW )=45.587 E(ELEC)=96.568 |
| E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=5.524 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-5644.031 E(kin)=12373.370 temperature=451.839 |
| Etotal =-18017.401 grad(E)=33.076 E(BOND)=3960.597 E(ANGL)=3253.174 |
| E(DIHE)=3950.044 E(IMPR)=529.247 E(VDW )=964.600 E(ELEC)=-30769.218 |
| E(HARM)=0.000 E(CDIH)=17.884 E(NCS )=0.000 E(NOE )=76.271 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=242.608 E(kin)=66.380 temperature=2.424 |
| Etotal =218.467 grad(E)=0.252 E(BOND)=60.827 E(ANGL)=66.013 |
| E(DIHE)=16.905 E(IMPR)=32.776 E(VDW )=117.341 E(ELEC)=242.060 |
| E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=6.423 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1080691 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081386 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082227 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082178 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082621 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5806.864 E(kin)=12339.829 temperature=450.614 |
| Etotal =-18146.692 grad(E)=32.932 E(BOND)=3901.775 E(ANGL)=3228.693 |
| E(DIHE)=3951.196 E(IMPR)=501.808 E(VDW )=803.137 E(ELEC)=-30636.146 |
| E(HARM)=0.000 E(CDIH)=24.098 E(NCS )=0.000 E(NOE )=78.744 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5827.507 E(kin)=12310.747 temperature=449.552 |
| Etotal =-18138.253 grad(E)=32.911 E(BOND)=3923.634 E(ANGL)=3230.030 |
| E(DIHE)=3936.834 E(IMPR)=499.841 E(VDW )=909.532 E(ELEC)=-30737.849 |
| E(HARM)=0.000 E(CDIH)=17.217 E(NCS )=0.000 E(NOE )=82.509 |
| 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)=47.545 E(kin)=57.133 temperature=2.086 |
| Etotal =62.695 grad(E)=0.129 E(BOND)=45.988 E(ANGL)=43.923 |
| E(DIHE)=8.321 E(IMPR)=15.297 E(VDW )=72.558 E(ELEC)=105.680 |
| E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=6.938 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-5705.189 E(kin)=12352.496 temperature=451.076 |
| Etotal =-18057.685 grad(E)=33.021 E(BOND)=3948.276 E(ANGL)=3245.459 |
| E(DIHE)=3945.641 E(IMPR)=519.445 E(VDW )=946.244 E(ELEC)=-30758.762 |
| E(HARM)=0.000 E(CDIH)=17.661 E(NCS )=0.000 E(NOE )=78.350 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=217.884 E(kin)=69.979 temperature=2.555 |
| Etotal =190.721 grad(E)=0.232 E(BOND)=58.951 E(ANGL)=60.558 |
| E(DIHE)=15.887 E(IMPR)=31.406 E(VDW )=107.741 E(ELEC)=207.373 |
| E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=7.224 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1083246 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083700 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084338 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085103 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1086102 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-5887.226 E(kin)=12190.478 temperature=445.160 |
| Etotal =-18077.705 grad(E)=33.266 E(BOND)=3967.117 E(ANGL)=3236.398 |
| E(DIHE)=3990.746 E(IMPR)=495.681 E(VDW )=878.967 E(ELEC)=-30727.081 |
| E(HARM)=0.000 E(CDIH)=18.067 E(NCS )=0.000 E(NOE )=62.402 |
| 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)=-5916.378 E(kin)=12331.300 temperature=450.302 |
| Etotal =-18247.678 grad(E)=32.801 E(BOND)=3902.877 E(ANGL)=3253.193 |
| E(DIHE)=3950.831 E(IMPR)=517.563 E(VDW )=760.684 E(ELEC)=-30715.608 |
| E(HARM)=0.000 E(CDIH)=17.075 E(NCS )=0.000 E(NOE )=65.706 |
| 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 50 steps -----------------------
| E(kin)+E(total)=63.210 E(kin)=56.345 temperature=2.058 |
| Etotal =74.466 grad(E)=0.198 E(BOND)=41.591 E(ANGL)=49.022 |
| E(DIHE)=21.457 E(IMPR)=15.624 E(VDW )=79.975 E(ELEC)=93.012 |
| E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=5.117 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-5757.986 E(kin)=12347.197 temperature=450.883 |
| Etotal =-18105.183 grad(E)=32.966 E(BOND)=3936.926 E(ANGL)=3247.393 |
| E(DIHE)=3946.938 E(IMPR)=518.975 E(VDW )=899.854 E(ELEC)=-30747.973 |
| E(HARM)=0.000 E(CDIH)=17.515 E(NCS )=0.000 E(NOE )=75.189 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=212.053 E(kin)=67.459 temperature=2.463 |
| Etotal =188.243 grad(E)=0.243 E(BOND)=58.526 E(ANGL)=57.987 |
| E(DIHE)=17.591 E(IMPR)=28.310 E(VDW )=129.465 E(ELEC)=186.453 |
| E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=8.699 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.01373 -0.00421 0.02176
ang. mom. [amu A/ps] :-196528.67765-487751.20497 9160.04574
kin. ener. [Kcal/mol] : 0.37315
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-6225.229 E(kin)=11634.836 temperature=424.870 |
| Etotal =-17860.065 grad(E)=32.972 E(BOND)=3901.633 E(ANGL)=3321.249 |
| E(DIHE)=3990.746 E(IMPR)=693.953 E(VDW )=878.967 E(ELEC)=-30727.081 |
| E(HARM)=0.000 E(CDIH)=18.067 E(NCS )=0.000 E(NOE )=62.402 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1085419 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084676 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084358 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083906 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-7204.980 E(kin)=11705.154 temperature=427.437 |
| Etotal =-18910.134 grad(E)=31.999 E(BOND)=3666.200 E(ANGL)=3144.994 |
| E(DIHE)=3910.425 E(IMPR)=538.153 E(VDW )=834.663 E(ELEC)=-31091.581 |
| E(HARM)=0.000 E(CDIH)=13.527 E(NCS )=0.000 E(NOE )=73.486 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6791.128 E(kin)=11759.102 temperature=429.407 |
| Etotal =-18550.230 grad(E)=32.372 E(BOND)=3770.005 E(ANGL)=3149.536 |
| E(DIHE)=3956.468 E(IMPR)=581.505 E(VDW )=811.928 E(ELEC)=-30900.126 |
| E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=64.835 |
| 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)=301.473 E(kin)=73.733 temperature=2.693 |
| Etotal =272.407 grad(E)=0.281 E(BOND)=51.200 E(ANGL)=64.650 |
| E(DIHE)=22.739 E(IMPR)=45.585 E(VDW )=40.578 E(ELEC)=101.072 |
| E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=3.853 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1084155 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083923 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083954 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084215 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-7244.887 E(kin)=11638.612 temperature=425.008 |
| Etotal =-18883.500 grad(E)=32.258 E(BOND)=3793.514 E(ANGL)=3072.090 |
| E(DIHE)=3959.228 E(IMPR)=536.822 E(VDW )=893.069 E(ELEC)=-31221.372 |
| E(HARM)=0.000 E(CDIH)=18.678 E(NCS )=0.000 E(NOE )=64.471 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7249.105 E(kin)=11643.066 temperature=425.170 |
| Etotal =-18892.171 grad(E)=32.078 E(BOND)=3733.338 E(ANGL)=3083.431 |
| E(DIHE)=3927.664 E(IMPR)=528.848 E(VDW )=882.030 E(ELEC)=-31142.360 |
| E(HARM)=0.000 E(CDIH)=17.171 E(NCS )=0.000 E(NOE )=77.707 |
| 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)=29.486 E(kin)=54.473 temperature=1.989 |
| Etotal =57.937 grad(E)=0.185 E(BOND)=44.161 E(ANGL)=41.487 |
| E(DIHE)=19.093 E(IMPR)=14.466 E(VDW )=35.846 E(ELEC)=48.993 |
| E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=6.193 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7020.116 E(kin)=11701.084 temperature=427.289 |
| Etotal =-18721.201 grad(E)=32.225 E(BOND)=3751.672 E(ANGL)=3116.484 |
| E(DIHE)=3942.066 E(IMPR)=555.177 E(VDW )=846.979 E(ELEC)=-31021.243 |
| E(HARM)=0.000 E(CDIH)=16.395 E(NCS )=0.000 E(NOE )=71.271 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=313.550 E(kin)=86.994 temperature=3.177 |
| Etotal =260.791 grad(E)=0.279 E(BOND)=51.205 E(ANGL)=63.583 |
| E(DIHE)=25.460 E(IMPR)=42.858 E(VDW )=51.907 E(ELEC)=144.835 |
| E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=8.247 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1084265 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084810 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085088 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085631 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-7405.240 E(kin)=11626.041 temperature=424.548 |
| Etotal =-19031.282 grad(E)=32.251 E(BOND)=3767.074 E(ANGL)=3050.491 |
| E(DIHE)=3916.915 E(IMPR)=508.939 E(VDW )=928.735 E(ELEC)=-31286.737 |
| E(HARM)=0.000 E(CDIH)=17.675 E(NCS )=0.000 E(NOE )=65.626 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7310.494 E(kin)=11658.237 temperature=425.724 |
| Etotal =-18968.732 grad(E)=32.068 E(BOND)=3742.985 E(ANGL)=3045.207 |
| E(DIHE)=3928.352 E(IMPR)=535.004 E(VDW )=1020.558 E(ELEC)=-31325.547 |
| E(HARM)=0.000 E(CDIH)=16.496 E(NCS )=0.000 E(NOE )=68.213 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.313 E(kin)=50.564 temperature=1.846 |
| Etotal =72.214 grad(E)=0.184 E(BOND)=53.662 E(ANGL)=45.316 |
| E(DIHE)=9.894 E(IMPR)=20.452 E(VDW )=50.043 E(ELEC)=57.522 |
| E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=7.847 |
| 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)=-7116.909 E(kin)=11686.802 temperature=426.767 |
| Etotal =-18803.711 grad(E)=32.173 E(BOND)=3748.776 E(ANGL)=3092.725 |
| E(DIHE)=3937.495 E(IMPR)=548.452 E(VDW )=904.839 E(ELEC)=-31122.678 |
| E(HARM)=0.000 E(CDIH)=16.429 E(NCS )=0.000 E(NOE )=70.252 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=291.539 E(kin)=79.408 temperature=2.900 |
| Etotal =246.365 grad(E)=0.262 E(BOND)=52.198 E(ANGL)=67.147 |
| E(DIHE)=22.507 E(IMPR)=38.137 E(VDW )=96.573 E(ELEC)=188.853 |
| E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=8.243 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1086029 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1086915 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1087669 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1088699 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-7430.883 E(kin)=11624.299 temperature=424.485 |
| Etotal =-19055.182 grad(E)=32.205 E(BOND)=3717.638 E(ANGL)=3093.305 |
| E(DIHE)=3953.345 E(IMPR)=548.180 E(VDW )=1016.337 E(ELEC)=-31461.375 |
| E(HARM)=0.000 E(CDIH)=16.009 E(NCS )=0.000 E(NOE )=61.380 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7385.139 E(kin)=11641.668 temperature=425.119 |
| Etotal =-19026.807 grad(E)=32.014 E(BOND)=3724.004 E(ANGL)=3035.364 |
| E(DIHE)=3957.954 E(IMPR)=516.190 E(VDW )=982.637 E(ELEC)=-31326.831 |
| E(HARM)=0.000 E(CDIH)=17.474 E(NCS )=0.000 E(NOE )=66.400 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.960 E(kin)=45.508 temperature=1.662 |
| Etotal =54.585 grad(E)=0.170 E(BOND)=33.513 E(ANGL)=40.537 |
| E(DIHE)=23.697 E(IMPR)=18.808 E(VDW )=54.696 E(ELEC)=91.013 |
| E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=5.941 |
| 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)=-7183.966 E(kin)=11675.518 temperature=426.355 |
| Etotal =-18859.485 grad(E)=32.133 E(BOND)=3742.583 E(ANGL)=3078.385 |
| E(DIHE)=3942.609 E(IMPR)=540.387 E(VDW )=924.288 E(ELEC)=-31173.716 |
| E(HARM)=0.000 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=69.289 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=278.318 E(kin)=75.026 temperature=2.740 |
| Etotal =235.794 grad(E)=0.252 E(BOND)=49.389 E(ANGL)=66.402 |
| E(DIHE)=24.470 E(IMPR)=37.073 E(VDW )=94.221 E(ELEC)=191.402 |
| E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=7.910 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.00252 0.00517 0.03151
ang. mom. [amu A/ps] : 38670.69536-180325.71229 -74776.82810
kin. ener. [Kcal/mol] : 0.56331
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-7755.963 E(kin)=11059.337 temperature=403.854 |
| Etotal =-18815.300 grad(E)=32.002 E(BOND)=3658.872 E(ANGL)=3172.680 |
| E(DIHE)=3953.345 E(IMPR)=767.452 E(VDW )=1016.337 E(ELEC)=-31461.375 |
| E(HARM)=0.000 E(CDIH)=16.009 E(NCS )=0.000 E(NOE )=61.380 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1088613 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1088415 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1087996 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1087872 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-8757.258 E(kin)=10980.451 temperature=400.973 |
| Etotal =-19737.708 grad(E)=31.199 E(BOND)=3624.349 E(ANGL)=2881.800 |
| E(DIHE)=3915.617 E(IMPR)=514.746 E(VDW )=926.968 E(ELEC)=-31682.432 |
| E(HARM)=0.000 E(CDIH)=14.073 E(NCS )=0.000 E(NOE )=67.171 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8366.559 E(kin)=11075.635 temperature=404.449 |
| Etotal =-19442.194 grad(E)=31.368 E(BOND)=3645.538 E(ANGL)=2943.526 |
| E(DIHE)=3941.592 E(IMPR)=583.728 E(VDW )=963.338 E(ELEC)=-31602.444 |
| E(HARM)=0.000 E(CDIH)=16.063 E(NCS )=0.000 E(NOE )=66.465 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=302.168 E(kin)=60.381 temperature=2.205 |
| Etotal =259.084 grad(E)=0.266 E(BOND)=57.469 E(ANGL)=63.592 |
| E(DIHE)=20.992 E(IMPR)=57.440 E(VDW )=43.942 E(ELEC)=66.829 |
| E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=3.205 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1088346 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1088720 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1089237 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1089895 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-8919.954 E(kin)=11003.665 temperature=401.821 |
| Etotal =-19923.620 grad(E)=30.829 E(BOND)=3609.815 E(ANGL)=2833.198 |
| E(DIHE)=3940.453 E(IMPR)=546.158 E(VDW )=922.917 E(ELEC)=-31881.077 |
| E(HARM)=0.000 E(CDIH)=17.918 E(NCS )=0.000 E(NOE )=86.998 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8833.146 E(kin)=10972.874 temperature=400.697 |
| Etotal =-19806.020 grad(E)=31.066 E(BOND)=3587.107 E(ANGL)=2884.054 |
| E(DIHE)=3933.095 E(IMPR)=551.385 E(VDW )=946.816 E(ELEC)=-31801.404 |
| E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=74.529 |
| 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)=32.708 E(kin)=49.477 temperature=1.807 |
| Etotal =63.892 grad(E)=0.248 E(BOND)=43.174 E(ANGL)=49.298 |
| E(DIHE)=10.308 E(IMPR)=19.348 E(VDW )=36.411 E(ELEC)=51.514 |
| E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=7.020 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-8599.852 E(kin)=11024.255 temperature=402.573 |
| Etotal =-19624.107 grad(E)=31.217 E(BOND)=3616.323 E(ANGL)=2913.790 |
| E(DIHE)=3937.344 E(IMPR)=567.556 E(VDW )=955.077 E(ELEC)=-31701.924 |
| E(HARM)=0.000 E(CDIH)=17.230 E(NCS )=0.000 E(NOE )=70.497 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=317.196 E(kin)=75.412 temperature=2.754 |
| Etotal =262.099 grad(E)=0.298 E(BOND)=58.625 E(ANGL)=64.198 |
| E(DIHE)=17.074 E(IMPR)=45.808 E(VDW )=41.189 E(ELEC)=116.000 |
| E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=6.785 |
| 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 1090856 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1091433 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1092717 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1093614 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-9000.346 E(kin)=10999.356 temperature=401.664 |
| Etotal =-19999.701 grad(E)=30.467 E(BOND)=3650.492 E(ANGL)=2820.827 |
| E(DIHE)=3921.619 E(IMPR)=547.896 E(VDW )=1056.550 E(ELEC)=-32092.140 |
| E(HARM)=0.000 E(CDIH)=10.499 E(NCS )=0.000 E(NOE )=84.555 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8995.262 E(kin)=10962.046 temperature=400.301 |
| Etotal =-19957.308 grad(E)=30.956 E(BOND)=3578.411 E(ANGL)=2881.404 |
| E(DIHE)=3918.289 E(IMPR)=554.185 E(VDW )=1058.219 E(ELEC)=-32040.171 |
| E(HARM)=0.000 E(CDIH)=16.700 E(NCS )=0.000 E(NOE )=75.654 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.271 E(kin)=51.433 temperature=1.878 |
| Etotal =61.081 grad(E)=0.259 E(BOND)=43.482 E(ANGL)=48.722 |
| E(DIHE)=8.935 E(IMPR)=10.075 E(VDW )=66.383 E(ELEC)=80.118 |
| E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=4.620 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-8731.656 E(kin)=11003.519 temperature=401.816 |
| Etotal =-19735.174 grad(E)=31.130 E(BOND)=3603.686 E(ANGL)=2902.995 |
| E(DIHE)=3930.992 E(IMPR)=563.099 E(VDW )=989.458 E(ELEC)=-31814.673 |
| E(HARM)=0.000 E(CDIH)=17.053 E(NCS )=0.000 E(NOE )=72.216 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=319.981 E(kin)=74.384 temperature=2.716 |
| Etotal =267.792 grad(E)=0.311 E(BOND)=56.929 E(ANGL)=61.416 |
| E(DIHE)=17.368 E(IMPR)=38.373 E(VDW )=70.456 E(ELEC)=191.141 |
| E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=6.612 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1094691 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1095657 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1096611 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097783 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-9031.876 E(kin)=10891.556 temperature=397.727 |
| Etotal =-19923.432 grad(E)=30.995 E(BOND)=3688.231 E(ANGL)=2869.473 |
| E(DIHE)=3922.931 E(IMPR)=559.466 E(VDW )=1066.177 E(ELEC)=-32110.910 |
| E(HARM)=0.000 E(CDIH)=20.003 E(NCS )=0.000 E(NOE )=61.196 |
| 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)=-8988.672 E(kin)=10956.585 temperature=400.102 |
| Etotal =-19945.257 grad(E)=30.986 E(BOND)=3580.901 E(ANGL)=2887.747 |
| E(DIHE)=3924.852 E(IMPR)=562.296 E(VDW )=1103.602 E(ELEC)=-32093.312 |
| E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=72.348 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.363 E(kin)=64.781 temperature=2.366 |
| Etotal =72.121 grad(E)=0.297 E(BOND)=55.212 E(ANGL)=44.455 |
| E(DIHE)=7.216 E(IMPR)=14.787 E(VDW )=28.300 E(ELEC)=32.518 |
| E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=9.129 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-8795.910 E(kin)=10991.785 temperature=401.387 |
| Etotal =-19787.695 grad(E)=31.094 E(BOND)=3597.989 E(ANGL)=2899.183 |
| E(DIHE)=3929.457 E(IMPR)=562.898 E(VDW )=1017.994 E(ELEC)=-31884.333 |
| E(HARM)=0.000 E(CDIH)=16.867 E(NCS )=0.000 E(NOE )=72.249 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=299.036 E(kin)=74.913 temperature=2.736 |
| Etotal =251.714 grad(E)=0.314 E(BOND)=57.359 E(ANGL)=58.022 |
| E(DIHE)=15.695 E(IMPR)=34.046 E(VDW )=79.788 E(ELEC)=205.483 |
| E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=7.323 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.01044 -0.01253 -0.01291
ang. mom. [amu A/ps] :-120957.05255 169484.44479-162772.31737
kin. ener. [Kcal/mol] : 0.23748
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-9400.136 E(kin)=10276.615 temperature=375.271 |
| Etotal =-19676.751 grad(E)=30.842 E(BOND)=3630.431 E(ANGL)=2950.168 |
| E(DIHE)=3922.931 E(IMPR)=783.253 E(VDW )=1066.177 E(ELEC)=-32110.910 |
| E(HARM)=0.000 E(CDIH)=20.003 E(NCS )=0.000 E(NOE )=61.196 |
| 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 1097474 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1096777 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1096519 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1095933 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10240.452 E(kin)=10258.974 temperature=374.627 |
| Etotal =-20499.426 grad(E)=29.982 E(BOND)=3456.469 E(ANGL)=2856.384 |
| E(DIHE)=3927.032 E(IMPR)=548.772 E(VDW )=1099.571 E(ELEC)=-32492.308 |
| E(HARM)=0.000 E(CDIH)=28.018 E(NCS )=0.000 E(NOE )=76.636 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9940.776 E(kin)=10371.237 temperature=378.727 |
| Etotal =-20312.014 grad(E)=30.114 E(BOND)=3481.988 E(ANGL)=2813.228 |
| E(DIHE)=3934.530 E(IMPR)=618.467 E(VDW )=1045.563 E(ELEC)=-32286.656 |
| E(HARM)=0.000 E(CDIH)=15.930 E(NCS )=0.000 E(NOE )=64.935 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=260.973 E(kin)=83.818 temperature=3.061 |
| Etotal =217.447 grad(E)=0.336 E(BOND)=68.569 E(ANGL)=52.245 |
| E(DIHE)=9.569 E(IMPR)=40.703 E(VDW )=21.605 E(ELEC)=125.093 |
| E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=4.278 |
| 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 1095885 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1095783 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1095578 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1095705 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10367.061 E(kin)=10243.440 temperature=374.060 |
| Etotal =-20610.501 grad(E)=30.180 E(BOND)=3493.208 E(ANGL)=2776.005 |
| E(DIHE)=3943.689 E(IMPR)=587.783 E(VDW )=1051.373 E(ELEC)=-32564.398 |
| E(HARM)=0.000 E(CDIH)=11.331 E(NCS )=0.000 E(NOE )=90.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10318.642 E(kin)=10285.439 temperature=375.594 |
| Etotal =-20604.080 grad(E)=29.842 E(BOND)=3437.878 E(ANGL)=2742.151 |
| E(DIHE)=3932.025 E(IMPR)=577.869 E(VDW )=1103.365 E(ELEC)=-32495.638 |
| E(HARM)=0.000 E(CDIH)=18.610 E(NCS )=0.000 E(NOE )=79.659 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.909 E(kin)=48.003 temperature=1.753 |
| Etotal =53.284 grad(E)=0.168 E(BOND)=59.325 E(ANGL)=29.888 |
| E(DIHE)=9.770 E(IMPR)=14.492 E(VDW )=35.030 E(ELEC)=53.316 |
| E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=9.264 |
| 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)=-10129.709 E(kin)=10328.338 temperature=377.160 |
| Etotal =-20458.047 grad(E)=29.978 E(BOND)=3459.933 E(ANGL)=2777.689 |
| E(DIHE)=3933.278 E(IMPR)=598.168 E(VDW )=1074.464 E(ELEC)=-32391.147 |
| E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=72.297 |
| 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 100 steps -----------------------
| E(kin)+E(total)=265.251 E(kin)=80.655 temperature=2.945 |
| Etotal =215.376 grad(E)=0.298 E(BOND)=67.801 E(ANGL)=55.447 |
| E(DIHE)=9.751 E(IMPR)=36.680 E(VDW )=41.014 E(ELEC)=142.000 |
| E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=10.308 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1096106 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1096270 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1096933 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097552 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10668.437 E(kin)=10289.903 temperature=375.757 |
| Etotal =-20958.340 grad(E)=29.571 E(BOND)=3376.712 E(ANGL)=2717.955 |
| E(DIHE)=3925.304 E(IMPR)=541.238 E(VDW )=1170.050 E(ELEC)=-32762.837 |
| E(HARM)=0.000 E(CDIH)=17.143 E(NCS )=0.000 E(NOE )=56.097 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10548.054 E(kin)=10307.086 temperature=376.384 |
| Etotal =-20855.140 grad(E)=29.664 E(BOND)=3419.531 E(ANGL)=2706.843 |
| E(DIHE)=3938.974 E(IMPR)=549.069 E(VDW )=1142.797 E(ELEC)=-32702.143 |
| E(HARM)=0.000 E(CDIH)=16.267 E(NCS )=0.000 E(NOE )=73.521 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=78.205 E(kin)=52.654 temperature=1.923 |
| Etotal =79.754 grad(E)=0.178 E(BOND)=55.388 E(ANGL)=30.687 |
| E(DIHE)=10.170 E(IMPR)=21.507 E(VDW )=47.549 E(ELEC)=81.673 |
| E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=16.464 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10269.157 E(kin)=10321.254 temperature=376.902 |
| Etotal =-20590.411 grad(E)=29.873 E(BOND)=3446.466 E(ANGL)=2754.074 |
| E(DIHE)=3935.176 E(IMPR)=581.802 E(VDW )=1097.242 E(ELEC)=-32494.812 |
| E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=72.705 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=296.371 E(kin)=73.221 temperature=2.674 |
| Etotal =260.932 grad(E)=0.303 E(BOND)=66.708 E(ANGL)=58.982 |
| E(DIHE)=10.250 E(IMPR)=39.835 E(VDW )=53.970 E(ELEC)=192.767 |
| E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=12.709 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1098320 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1099644 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1101200 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1102088 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-10857.864 E(kin)=10322.621 temperature=376.951 |
| Etotal =-21180.485 grad(E)=29.449 E(BOND)=3332.913 E(ANGL)=2642.701 |
| E(DIHE)=3939.989 E(IMPR)=547.136 E(VDW )=1221.130 E(ELEC)=-32948.082 |
| E(HARM)=0.000 E(CDIH)=14.045 E(NCS )=0.000 E(NOE )=69.683 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10721.514 E(kin)=10293.139 temperature=375.875 |
| Etotal =-21014.653 grad(E)=29.528 E(BOND)=3400.713 E(ANGL)=2700.932 |
| E(DIHE)=3926.247 E(IMPR)=530.961 E(VDW )=1156.300 E(ELEC)=-32819.807 |
| E(HARM)=0.000 E(CDIH)=16.590 E(NCS )=0.000 E(NOE )=73.410 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=69.773 E(kin)=52.403 temperature=1.914 |
| Etotal =97.105 grad(E)=0.120 E(BOND)=58.613 E(ANGL)=45.498 |
| E(DIHE)=9.803 E(IMPR)=19.966 E(VDW )=42.170 E(ELEC)=91.008 |
| E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=13.745 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10382.247 E(kin)=10314.225 temperature=376.645 |
| Etotal =-20696.472 grad(E)=29.787 E(BOND)=3435.028 E(ANGL)=2740.789 |
| E(DIHE)=3932.944 E(IMPR)=569.092 E(VDW )=1112.006 E(ELEC)=-32576.061 |
| E(HARM)=0.000 E(CDIH)=16.849 E(NCS )=0.000 E(NOE )=72.881 |
| 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)=324.748 E(kin)=69.683 temperature=2.545 |
| Etotal =295.242 grad(E)=0.308 E(BOND)=67.741 E(ANGL)=60.466 |
| E(DIHE)=10.853 E(IMPR)=42.124 E(VDW )=57.299 E(ELEC)=223.034 |
| E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=12.979 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.01560 -0.00904 0.01454
ang. mom. [amu A/ps] : 71590.65757 -29772.49463 261586.34712
kin. ener. [Kcal/mol] : 0.29438
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-11441.596 E(kin)=9498.983 temperature=346.875 |
| Etotal =-20940.579 grad(E)=29.387 E(BOND)=3279.950 E(ANGL)=2716.716 |
| E(DIHE)=3939.989 E(IMPR)=765.991 E(VDW )=1221.130 E(ELEC)=-32948.082 |
| E(HARM)=0.000 E(CDIH)=14.045 E(NCS )=0.000 E(NOE )=69.683 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1102263 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1102174 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1102719 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-12038.349 E(kin)=9639.671 temperature=352.012 |
| Etotal =-21678.020 grad(E)=28.992 E(BOND)=3215.821 E(ANGL)=2607.123 |
| E(DIHE)=3941.690 E(IMPR)=541.526 E(VDW )=1211.774 E(ELEC)=-33276.510 |
| E(HARM)=0.000 E(CDIH)=14.514 E(NCS )=0.000 E(NOE )=66.043 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11775.457 E(kin)=9660.872 temperature=352.786 |
| Etotal =-21436.329 grad(E)=29.177 E(BOND)=3311.789 E(ANGL)=2610.861 |
| E(DIHE)=3938.799 E(IMPR)=570.581 E(VDW )=1174.475 E(ELEC)=-33129.205 |
| E(HARM)=0.000 E(CDIH)=15.945 E(NCS )=0.000 E(NOE )=70.426 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=198.785 E(kin)=61.238 temperature=2.236 |
| Etotal =186.674 grad(E)=0.194 E(BOND)=44.195 E(ANGL)=43.792 |
| E(DIHE)=9.015 E(IMPR)=49.953 E(VDW )=25.258 E(ELEC)=98.570 |
| E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=8.422 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1103341 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1103836 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1104700 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1105972 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-12247.814 E(kin)=9566.307 temperature=349.333 |
| Etotal =-21814.122 grad(E)=29.053 E(BOND)=3269.354 E(ANGL)=2620.050 |
| E(DIHE)=3952.109 E(IMPR)=573.270 E(VDW )=1408.986 E(ELEC)=-33718.495 |
| E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=65.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12115.837 E(kin)=9609.486 temperature=350.910 |
| Etotal =-21725.322 grad(E)=28.935 E(BOND)=3285.971 E(ANGL)=2548.964 |
| E(DIHE)=3947.293 E(IMPR)=559.665 E(VDW )=1310.784 E(ELEC)=-33459.360 |
| E(HARM)=0.000 E(CDIH)=14.606 E(NCS )=0.000 E(NOE )=66.754 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=53.939 E(kin)=42.763 temperature=1.562 |
| Etotal =78.127 grad(E)=0.185 E(BOND)=42.396 E(ANGL)=39.605 |
| E(DIHE)=9.138 E(IMPR)=15.197 E(VDW )=59.956 E(ELEC)=151.284 |
| E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=2.946 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-11945.647 E(kin)=9635.179 temperature=351.848 |
| Etotal =-21580.826 grad(E)=29.056 E(BOND)=3298.880 E(ANGL)=2579.913 |
| E(DIHE)=3943.046 E(IMPR)=565.123 E(VDW )=1242.630 E(ELEC)=-33294.282 |
| E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=68.590 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=224.002 E(kin)=58.732 temperature=2.145 |
| Etotal =203.359 grad(E)=0.225 E(BOND)=45.188 E(ANGL)=51.971 |
| E(DIHE)=10.021 E(IMPR)=37.322 E(VDW )=82.227 E(ELEC)=208.691 |
| E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=6.571 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1107038 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1107898 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1108748 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1109809 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12445.005 E(kin)=9582.967 temperature=349.941 |
| Etotal =-22027.972 grad(E)=28.821 E(BOND)=3194.492 E(ANGL)=2509.110 |
| E(DIHE)=3947.373 E(IMPR)=528.883 E(VDW )=1488.798 E(ELEC)=-33779.161 |
| E(HARM)=0.000 E(CDIH)=18.997 E(NCS )=0.000 E(NOE )=63.536 |
| 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)=-12349.053 E(kin)=9609.237 temperature=350.901 |
| Etotal =-21958.290 grad(E)=28.771 E(BOND)=3272.381 E(ANGL)=2524.209 |
| E(DIHE)=3942.560 E(IMPR)=514.544 E(VDW )=1446.124 E(ELEC)=-33742.848 |
| E(HARM)=0.000 E(CDIH)=16.316 E(NCS )=0.000 E(NOE )=68.423 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=53.109 E(kin)=51.226 temperature=1.871 |
| Etotal =70.139 grad(E)=0.161 E(BOND)=43.495 E(ANGL)=42.483 |
| E(DIHE)=9.844 E(IMPR)=15.462 E(VDW )=26.083 E(ELEC)=35.820 |
| E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=9.787 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12080.116 E(kin)=9626.532 temperature=351.532 |
| Etotal =-21706.647 grad(E)=28.961 E(BOND)=3290.047 E(ANGL)=2561.345 |
| E(DIHE)=3942.884 E(IMPR)=548.264 E(VDW )=1310.461 E(ELEC)=-33443.804 |
| E(HARM)=0.000 E(CDIH)=15.622 E(NCS )=0.000 E(NOE )=68.534 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=265.622 E(kin)=57.653 temperature=2.105 |
| Etotal =246.722 grad(E)=0.246 E(BOND)=46.346 E(ANGL)=55.603 |
| E(DIHE)=9.965 E(IMPR)=39.709 E(VDW )=118.053 E(ELEC)=272.353 |
| E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=7.792 |
| 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 1110748 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1111927 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1112862 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1113711 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-12436.715 E(kin)=9573.647 temperature=349.601 |
| Etotal =-22010.362 grad(E)=28.994 E(BOND)=3318.249 E(ANGL)=2484.092 |
| E(DIHE)=3939.947 E(IMPR)=573.815 E(VDW )=1501.617 E(ELEC)=-33923.286 |
| E(HARM)=0.000 E(CDIH)=20.889 E(NCS )=0.000 E(NOE )=74.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12396.553 E(kin)=9584.760 temperature=350.007 |
| Etotal =-21981.312 grad(E)=28.714 E(BOND)=3259.808 E(ANGL)=2502.495 |
| E(DIHE)=3939.895 E(IMPR)=557.095 E(VDW )=1456.722 E(ELEC)=-33780.587 |
| E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=66.323 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.624 E(kin)=62.455 temperature=2.281 |
| Etotal =65.315 grad(E)=0.258 E(BOND)=52.046 E(ANGL)=35.342 |
| E(DIHE)=5.795 E(IMPR)=12.995 E(VDW )=46.691 E(ELEC)=82.244 |
| E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=8.128 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-12159.225 E(kin)=9616.089 temperature=351.151 |
| Etotal =-21775.314 grad(E)=28.899 E(BOND)=3282.487 E(ANGL)=2546.632 |
| E(DIHE)=3942.137 E(IMPR)=550.471 E(VDW )=1347.026 E(ELEC)=-33528.000 |
| E(HARM)=0.000 E(CDIH)=15.951 E(NCS )=0.000 E(NOE )=67.981 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=268.083 E(kin)=61.606 temperature=2.250 |
| Etotal =246.709 grad(E)=0.271 E(BOND)=49.594 E(ANGL)=57.275 |
| E(DIHE)=9.195 E(IMPR)=35.206 E(VDW )=122.509 E(ELEC)=280.339 |
| E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=7.935 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.02270 -0.00437 -0.00672
ang. mom. [amu A/ps] : 129069.94543 171945.49184 88780.25486
kin. ener. [Kcal/mol] : 0.31806
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-12854.455 E(kin)=8902.501 temperature=325.093 |
| Etotal =-21756.956 grad(E)=29.038 E(BOND)=3271.014 E(ANGL)=2555.207 |
| E(DIHE)=3939.947 E(IMPR)=803.341 E(VDW )=1501.617 E(ELEC)=-33923.286 |
| E(HARM)=0.000 E(CDIH)=20.889 E(NCS )=0.000 E(NOE )=74.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1114724 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1114739 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1114980 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1116219 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13685.713 E(kin)=8921.874 temperature=325.800 |
| Etotal =-22607.587 grad(E)=28.143 E(BOND)=3122.339 E(ANGL)=2413.574 |
| E(DIHE)=3970.506 E(IMPR)=510.500 E(VDW )=1331.950 E(ELEC)=-34035.089 |
| E(HARM)=0.000 E(CDIH)=17.870 E(NCS )=0.000 E(NOE )=60.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13370.159 E(kin)=9001.819 temperature=328.720 |
| Etotal =-22371.978 grad(E)=28.231 E(BOND)=3164.106 E(ANGL)=2444.687 |
| E(DIHE)=3964.829 E(IMPR)=549.976 E(VDW )=1301.205 E(ELEC)=-33888.917 |
| E(HARM)=0.000 E(CDIH)=17.571 E(NCS )=0.000 E(NOE )=74.565 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=240.798 E(kin)=74.758 temperature=2.730 |
| Etotal =202.803 grad(E)=0.293 E(BOND)=67.945 E(ANGL)=52.348 |
| E(DIHE)=17.256 E(IMPR)=64.522 E(VDW )=77.225 E(ELEC)=81.898 |
| E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=6.437 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1117080 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1118039 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1118710 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1119699 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13919.958 E(kin)=8831.054 temperature=322.484 |
| Etotal =-22751.012 grad(E)=28.088 E(BOND)=3168.008 E(ANGL)=2397.744 |
| E(DIHE)=3959.321 E(IMPR)=508.442 E(VDW )=1598.035 E(ELEC)=-34462.328 |
| E(HARM)=0.000 E(CDIH)=10.823 E(NCS )=0.000 E(NOE )=68.943 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13837.724 E(kin)=8927.178 temperature=325.994 |
| Etotal =-22764.902 grad(E)=27.838 E(BOND)=3133.917 E(ANGL)=2380.603 |
| E(DIHE)=3959.801 E(IMPR)=509.282 E(VDW )=1507.581 E(ELEC)=-34344.234 |
| E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=72.261 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=66.713 E(kin)=43.554 temperature=1.590 |
| Etotal =66.156 grad(E)=0.217 E(BOND)=54.266 E(ANGL)=30.029 |
| E(DIHE)=9.856 E(IMPR)=17.035 E(VDW )=67.701 E(ELEC)=133.277 |
| E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=7.052 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13603.942 E(kin)=8964.499 temperature=327.357 |
| Etotal =-22568.440 grad(E)=28.034 E(BOND)=3149.012 E(ANGL)=2412.645 |
| E(DIHE)=3962.315 E(IMPR)=529.629 E(VDW )=1404.393 E(ELEC)=-34116.575 |
| E(HARM)=0.000 E(CDIH)=16.729 E(NCS )=0.000 E(NOE )=73.413 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=293.038 E(kin)=71.664 temperature=2.617 |
| Etotal =247.690 grad(E)=0.324 E(BOND)=63.313 E(ANGL)=53.364 |
| E(DIHE)=14.275 E(IMPR)=51.387 E(VDW )=126.179 E(ELEC)=253.107 |
| E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=6.849 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1120693 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1121425 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1122172 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-14087.838 E(kin)=8981.438 temperature=327.975 |
| Etotal =-23069.276 grad(E)=27.430 E(BOND)=3032.894 E(ANGL)=2374.692 |
| E(DIHE)=3936.246 E(IMPR)=483.551 E(VDW )=1597.515 E(ELEC)=-34581.634 |
| E(HARM)=0.000 E(CDIH)=13.963 E(NCS )=0.000 E(NOE )=73.497 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14007.765 E(kin)=8922.421 temperature=325.820 |
| Etotal =-22930.186 grad(E)=27.715 E(BOND)=3107.659 E(ANGL)=2394.290 |
| E(DIHE)=3933.041 E(IMPR)=500.978 E(VDW )=1588.833 E(ELEC)=-34538.397 |
| E(HARM)=0.000 E(CDIH)=15.128 E(NCS )=0.000 E(NOE )=68.282 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.305 E(kin)=50.324 temperature=1.838 |
| Etotal =64.524 grad(E)=0.196 E(BOND)=61.371 E(ANGL)=29.812 |
| E(DIHE)=6.067 E(IMPR)=16.669 E(VDW )=34.540 E(ELEC)=72.456 |
| E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=6.739 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-13738.549 E(kin)=8950.473 temperature=326.845 |
| Etotal =-22689.022 grad(E)=27.928 E(BOND)=3135.227 E(ANGL)=2406.526 |
| E(DIHE)=3952.557 E(IMPR)=520.079 E(VDW )=1465.873 E(ELEC)=-34257.182 |
| E(HARM)=0.000 E(CDIH)=16.196 E(NCS )=0.000 E(NOE )=71.703 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=306.872 E(kin)=68.275 temperature=2.493 |
| Etotal =267.148 grad(E)=0.325 E(BOND)=65.634 E(ANGL)=47.640 |
| E(DIHE)=18.400 E(IMPR)=45.116 E(VDW )=136.277 E(ELEC)=289.827 |
| E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=7.229 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1123514 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1124229 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1125361 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1126548 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-14166.751 E(kin)=8911.280 temperature=325.413 |
| Etotal =-23078.032 grad(E)=27.499 E(BOND)=3057.367 E(ANGL)=2373.572 |
| E(DIHE)=3929.235 E(IMPR)=477.590 E(VDW )=1569.439 E(ELEC)=-34563.455 |
| E(HARM)=0.000 E(CDIH)=16.186 E(NCS )=0.000 E(NOE )=62.035 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14143.869 E(kin)=8908.425 temperature=325.309 |
| Etotal =-23052.293 grad(E)=27.608 E(BOND)=3096.056 E(ANGL)=2373.437 |
| E(DIHE)=3938.230 E(IMPR)=500.489 E(VDW )=1549.124 E(ELEC)=-34590.629 |
| E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=65.834 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.801 E(kin)=40.800 temperature=1.490 |
| Etotal =47.764 grad(E)=0.161 E(BOND)=54.384 E(ANGL)=34.778 |
| E(DIHE)=6.251 E(IMPR)=17.554 E(VDW )=20.212 E(ELEC)=46.647 |
| E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=10.803 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-13839.879 E(kin)=8939.961 temperature=326.461 |
| Etotal =-22779.840 grad(E)=27.848 E(BOND)=3125.434 E(ANGL)=2398.254 |
| E(DIHE)=3948.975 E(IMPR)=515.181 E(VDW )=1486.686 E(ELEC)=-34340.544 |
| E(HARM)=0.000 E(CDIH)=15.938 E(NCS )=0.000 E(NOE )=70.235 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=318.879 E(kin)=65.144 temperature=2.379 |
| Etotal =280.785 grad(E)=0.324 E(BOND)=65.253 E(ANGL)=47.009 |
| E(DIHE)=17.383 E(IMPR)=40.934 E(VDW )=123.815 E(ELEC)=290.502 |
| E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=8.651 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.01035 0.00265 0.00891
ang. mom. [amu A/ps] :-216112.49661-227287.13653 -22222.70219
kin. ener. [Kcal/mol] : 0.10626
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-14607.907 E(kin)=8258.748 temperature=301.585 |
| Etotal =-22866.654 grad(E)=27.611 E(BOND)=3012.711 E(ANGL)=2443.453 |
| E(DIHE)=3929.235 E(IMPR)=663.743 E(VDW )=1569.439 E(ELEC)=-34563.455 |
| E(HARM)=0.000 E(CDIH)=16.186 E(NCS )=0.000 E(NOE )=62.035 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1127000 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1126836 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1127077 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1127406 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-15391.698 E(kin)=8250.989 temperature=301.302 |
| Etotal =-23642.686 grad(E)=26.808 E(BOND)=2955.707 E(ANGL)=2246.999 |
| E(DIHE)=3935.158 E(IMPR)=496.417 E(VDW )=1634.658 E(ELEC)=-34986.556 |
| E(HARM)=0.000 E(CDIH)=10.533 E(NCS )=0.000 E(NOE )=64.396 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15105.568 E(kin)=8311.066 temperature=303.495 |
| Etotal =-23416.634 grad(E)=27.124 E(BOND)=3017.671 E(ANGL)=2274.946 |
| E(DIHE)=3952.798 E(IMPR)=503.812 E(VDW )=1572.741 E(ELEC)=-34818.981 |
| E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=66.886 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=258.651 E(kin)=70.431 temperature=2.572 |
| Etotal =221.364 grad(E)=0.291 E(BOND)=42.658 E(ANGL)=57.769 |
| E(DIHE)=11.132 E(IMPR)=40.999 E(VDW )=53.330 E(ELEC)=145.413 |
| E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=3.468 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1128161 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1128762 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1129335 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-15601.807 E(kin)=8263.163 temperature=301.746 |
| Etotal =-23864.970 grad(E)=26.668 E(BOND)=2937.506 E(ANGL)=2172.059 |
| E(DIHE)=3982.370 E(IMPR)=453.103 E(VDW )=1611.086 E(ELEC)=-35114.801 |
| E(HARM)=0.000 E(CDIH)=20.582 E(NCS )=0.000 E(NOE )=73.126 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15458.030 E(kin)=8241.447 temperature=300.953 |
| Etotal =-23699.477 grad(E)=26.864 E(BOND)=2976.094 E(ANGL)=2217.236 |
| E(DIHE)=3956.504 E(IMPR)=471.918 E(VDW )=1600.872 E(ELEC)=-35000.587 |
| E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=66.687 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=62.542 E(kin)=46.572 temperature=1.701 |
| Etotal =88.708 grad(E)=0.168 E(BOND)=49.235 E(ANGL)=24.494 |
| E(DIHE)=14.617 E(IMPR)=23.382 E(VDW )=29.146 E(ELEC)=56.827 |
| E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=2.677 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-15281.799 E(kin)=8276.256 temperature=302.224 |
| Etotal =-23558.055 grad(E)=26.994 E(BOND)=2996.883 E(ANGL)=2246.091 |
| E(DIHE)=3954.651 E(IMPR)=487.865 E(VDW )=1586.807 E(ELEC)=-34909.784 |
| E(HARM)=0.000 E(CDIH)=12.646 E(NCS )=0.000 E(NOE )=66.787 |
| 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 100 steps -----------------------
| E(kin)+E(total)=257.805 E(kin)=69.112 temperature=2.524 |
| Etotal =220.081 grad(E)=0.271 E(BOND)=50.538 E(ANGL)=52.926 |
| E(DIHE)=13.123 E(IMPR)=36.988 E(VDW )=45.218 E(ELEC)=142.942 |
| E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=3.099 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1130189 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1130805 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1131645 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1132455 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-15704.308 E(kin)=8299.769 temperature=303.083 |
| Etotal =-24004.078 grad(E)=26.617 E(BOND)=2898.186 E(ANGL)=2192.590 |
| E(DIHE)=3947.499 E(IMPR)=470.240 E(VDW )=1695.442 E(ELEC)=-35288.434 |
| E(HARM)=0.000 E(CDIH)=11.719 E(NCS )=0.000 E(NOE )=68.681 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15684.527 E(kin)=8229.219 temperature=300.507 |
| Etotal =-23913.746 grad(E)=26.688 E(BOND)=2947.387 E(ANGL)=2192.813 |
| E(DIHE)=3966.703 E(IMPR)=463.266 E(VDW )=1623.344 E(ELEC)=-35197.629 |
| E(HARM)=0.000 E(CDIH)=14.579 E(NCS )=0.000 E(NOE )=75.791 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.814 E(kin)=38.379 temperature=1.401 |
| Etotal =41.387 grad(E)=0.103 E(BOND)=35.038 E(ANGL)=23.852 |
| E(DIHE)=8.022 E(IMPR)=8.294 E(VDW )=44.151 E(ELEC)=66.040 |
| E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=4.550 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-15416.042 E(kin)=8260.577 temperature=301.652 |
| Etotal =-23676.619 grad(E)=26.892 E(BOND)=2980.384 E(ANGL)=2228.331 |
| E(DIHE)=3958.669 E(IMPR)=479.665 E(VDW )=1598.986 E(ELEC)=-35005.733 |
| E(HARM)=0.000 E(CDIH)=13.290 E(NCS )=0.000 E(NOE )=69.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=284.095 E(kin)=64.552 temperature=2.357 |
| Etotal =246.933 grad(E)=0.271 E(BOND)=51.540 E(ANGL)=51.845 |
| E(DIHE)=12.982 E(IMPR)=32.703 E(VDW )=48.057 E(ELEC)=182.996 |
| E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=5.596 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1133086 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1134091 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1134769 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-15792.426 E(kin)=8277.838 temperature=302.282 |
| Etotal =-24070.263 grad(E)=26.522 E(BOND)=2911.342 E(ANGL)=2209.966 |
| E(DIHE)=3954.563 E(IMPR)=476.734 E(VDW )=1658.209 E(ELEC)=-35377.967 |
| E(HARM)=0.000 E(CDIH)=20.724 E(NCS )=0.000 E(NOE )=76.166 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15803.792 E(kin)=8225.285 temperature=300.363 |
| Etotal =-24029.077 grad(E)=26.588 E(BOND)=2944.884 E(ANGL)=2190.314 |
| E(DIHE)=3947.140 E(IMPR)=479.742 E(VDW )=1652.394 E(ELEC)=-35321.613 |
| E(HARM)=0.000 E(CDIH)=13.550 E(NCS )=0.000 E(NOE )=64.510 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=36.459 E(kin)=46.517 temperature=1.699 |
| Etotal =46.502 grad(E)=0.128 E(BOND)=34.183 E(ANGL)=25.792 |
| E(DIHE)=9.758 E(IMPR)=17.353 E(VDW )=29.896 E(ELEC)=29.600 |
| E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=6.738 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-15512.979 E(kin)=8251.754 temperature=301.330 |
| Etotal =-23764.733 grad(E)=26.816 E(BOND)=2971.509 E(ANGL)=2218.827 |
| E(DIHE)=3955.786 E(IMPR)=479.685 E(VDW )=1612.338 E(ELEC)=-35084.703 |
| E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=68.469 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=298.421 E(kin)=62.448 temperature=2.280 |
| Etotal =263.752 grad(E)=0.276 E(BOND)=50.206 E(ANGL)=49.530 |
| E(DIHE)=13.234 E(IMPR)=29.621 E(VDW )=49.904 E(ELEC)=209.865 |
| E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=6.329 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.01923 0.00399 -0.02371
ang. mom. [amu A/ps] :-122101.28595 175284.86847 21431.37247
kin. ener. [Kcal/mol] : 0.52025
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-16509.543 E(kin)=7386.852 temperature=269.746 |
| Etotal =-23896.395 grad(E)=26.699 E(BOND)=2868.342 E(ANGL)=2276.049 |
| E(DIHE)=3954.563 E(IMPR)=627.519 E(VDW )=1658.209 E(ELEC)=-35377.967 |
| E(HARM)=0.000 E(CDIH)=20.724 E(NCS )=0.000 E(NOE )=76.166 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1135771 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1136179 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1137061 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-17142.125 E(kin)=7555.473 temperature=275.903 |
| Etotal =-24697.598 grad(E)=25.874 E(BOND)=2820.778 E(ANGL)=2078.221 |
| E(DIHE)=3960.203 E(IMPR)=467.703 E(VDW )=1752.233 E(ELEC)=-35851.777 |
| E(HARM)=0.000 E(CDIH)=10.904 E(NCS )=0.000 E(NOE )=64.137 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-16860.316 E(kin)=7611.518 temperature=277.950 |
| Etotal =-24471.834 grad(E)=26.008 E(BOND)=2850.636 E(ANGL)=2098.403 |
| E(DIHE)=3958.644 E(IMPR)=483.323 E(VDW )=1665.351 E(ELEC)=-35610.197 |
| E(HARM)=0.000 E(CDIH)=14.653 E(NCS )=0.000 E(NOE )=67.352 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=202.674 E(kin)=48.495 temperature=1.771 |
| Etotal =187.058 grad(E)=0.233 E(BOND)=54.580 E(ANGL)=38.840 |
| E(DIHE)=7.303 E(IMPR)=41.247 E(VDW )=53.592 E(ELEC)=152.946 |
| E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=6.805 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1137722 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1138365 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1138916 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1139918 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-17300.592 E(kin)=7523.549 temperature=274.738 |
| Etotal =-24824.140 grad(E)=25.712 E(BOND)=2896.603 E(ANGL)=1996.042 |
| E(DIHE)=3975.383 E(IMPR)=447.735 E(VDW )=1831.206 E(ELEC)=-36055.818 |
| E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=68.720 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17230.717 E(kin)=7549.024 temperature=275.668 |
| Etotal =-24779.741 grad(E)=25.698 E(BOND)=2823.591 E(ANGL)=2044.198 |
| E(DIHE)=3965.817 E(IMPR)=450.757 E(VDW )=1750.995 E(ELEC)=-35900.688 |
| E(HARM)=0.000 E(CDIH)=14.488 E(NCS )=0.000 E(NOE )=71.102 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=50.110 E(kin)=27.995 temperature=1.022 |
| Etotal =54.342 grad(E)=0.105 E(BOND)=48.165 E(ANGL)=23.793 |
| E(DIHE)=7.236 E(IMPR)=11.141 E(VDW )=32.067 E(ELEC)=63.016 |
| E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=4.034 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-17045.517 E(kin)=7580.271 temperature=276.809 |
| Etotal =-24625.788 grad(E)=25.853 E(BOND)=2837.114 E(ANGL)=2071.300 |
| E(DIHE)=3962.230 E(IMPR)=467.040 E(VDW )=1708.173 E(ELEC)=-35755.442 |
| E(HARM)=0.000 E(CDIH)=14.571 E(NCS )=0.000 E(NOE )=69.227 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=236.840 E(kin)=50.439 temperature=1.842 |
| Etotal =206.576 grad(E)=0.238 E(BOND)=53.220 E(ANGL)=42.094 |
| E(DIHE)=8.106 E(IMPR)=34.320 E(VDW )=61.513 E(ELEC)=186.489 |
| E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=5.899 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1140550 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1141318 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1142128 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-17460.510 E(kin)=7565.748 temperature=276.279 |
| Etotal =-25026.258 grad(E)=25.506 E(BOND)=2814.273 E(ANGL)=2066.918 |
| E(DIHE)=3977.652 E(IMPR)=412.622 E(VDW )=1905.906 E(ELEC)=-36282.034 |
| E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=68.609 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17397.603 E(kin)=7551.364 temperature=275.753 |
| Etotal =-24948.967 grad(E)=25.551 E(BOND)=2811.968 E(ANGL)=2028.840 |
| E(DIHE)=3960.837 E(IMPR)=443.210 E(VDW )=1831.982 E(ELEC)=-36107.090 |
| E(HARM)=0.000 E(CDIH)=13.991 E(NCS )=0.000 E(NOE )=67.295 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.943 E(kin)=24.974 temperature=0.912 |
| Etotal =47.137 grad(E)=0.111 E(BOND)=51.356 E(ANGL)=29.885 |
| E(DIHE)=8.961 E(IMPR)=13.674 E(VDW )=67.520 E(ELEC)=99.294 |
| E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=2.088 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-17162.879 E(kin)=7570.635 temperature=276.457 |
| Etotal =-24733.514 grad(E)=25.752 E(BOND)=2828.732 E(ANGL)=2057.147 |
| E(DIHE)=3961.766 E(IMPR)=459.097 E(VDW )=1749.442 E(ELEC)=-35872.658 |
| E(HARM)=0.000 E(CDIH)=14.377 E(NCS )=0.000 E(NOE )=68.583 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=256.338 E(kin)=45.713 temperature=1.669 |
| Etotal =228.910 grad(E)=0.249 E(BOND)=53.925 E(ANGL)=43.354 |
| E(DIHE)=8.427 E(IMPR)=31.205 E(VDW )=86.305 E(ELEC)=232.273 |
| E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=5.048 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1143190 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1144393 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1145852 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1147396 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-17558.282 E(kin)=7546.556 temperature=275.578 |
| Etotal =-25104.838 grad(E)=25.497 E(BOND)=2862.870 E(ANGL)=1956.512 |
| E(DIHE)=3944.706 E(IMPR)=468.571 E(VDW )=1979.908 E(ELEC)=-36411.798 |
| E(HARM)=0.000 E(CDIH)=10.081 E(NCS )=0.000 E(NOE )=84.312 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17521.895 E(kin)=7542.883 temperature=275.444 |
| Etotal =-25064.778 grad(E)=25.440 E(BOND)=2801.667 E(ANGL)=2031.897 |
| E(DIHE)=3947.784 E(IMPR)=439.263 E(VDW )=1940.355 E(ELEC)=-36308.213 |
| E(HARM)=0.000 E(CDIH)=11.914 E(NCS )=0.000 E(NOE )=70.553 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.317 E(kin)=24.650 temperature=0.900 |
| Etotal =31.697 grad(E)=0.098 E(BOND)=47.458 E(ANGL)=35.710 |
| E(DIHE)=13.717 E(IMPR)=22.448 E(VDW )=28.731 E(ELEC)=48.982 |
| E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=5.382 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-17252.633 E(kin)=7563.697 temperature=276.204 |
| Etotal =-24816.330 grad(E)=25.674 E(BOND)=2821.965 E(ANGL)=2050.834 |
| E(DIHE)=3958.270 E(IMPR)=454.138 E(VDW )=1797.171 E(ELEC)=-35981.547 |
| E(HARM)=0.000 E(CDIH)=13.762 E(NCS )=0.000 E(NOE )=69.076 |
| 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 200 steps -----------------------
| E(kin)+E(total)=271.311 E(kin)=43.169 temperature=1.576 |
| Etotal =245.207 grad(E)=0.259 E(BOND)=53.678 E(ANGL)=42.989 |
| E(DIHE)=11.702 E(IMPR)=30.497 E(VDW )=112.369 E(ELEC)=276.827 |
| E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=5.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00932 0.00039 -0.01922
ang. mom. [amu A/ps] :-230527.57666 150359.06364-103325.86125
kin. ener. [Kcal/mol] : 0.25056
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-18117.759 E(kin)=6829.559 temperature=249.395 |
| Etotal =-24947.317 grad(E)=25.837 E(BOND)=2822.662 E(ANGL)=2016.780 |
| E(DIHE)=3944.706 E(IMPR)=606.032 E(VDW )=1979.908 E(ELEC)=-36411.798 |
| E(HARM)=0.000 E(CDIH)=10.081 E(NCS )=0.000 E(NOE )=84.312 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1147580 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1148040 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1148656 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-18855.238 E(kin)=6916.516 temperature=252.571 |
| Etotal =-25771.755 grad(E)=24.663 E(BOND)=2744.954 E(ANGL)=1850.659 |
| E(DIHE)=3967.567 E(IMPR)=431.084 E(VDW )=1913.095 E(ELEC)=-36759.176 |
| E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=67.489 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-18590.194 E(kin)=6937.061 temperature=253.321 |
| Etotal =-25527.255 grad(E)=24.959 E(BOND)=2702.631 E(ANGL)=1941.827 |
| E(DIHE)=3951.610 E(IMPR)=453.237 E(VDW )=1921.181 E(ELEC)=-36580.337 |
| E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=70.454 |
| 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)=233.605 E(kin)=54.550 temperature=1.992 |
| Etotal =193.249 grad(E)=0.249 E(BOND)=52.471 E(ANGL)=28.238 |
| E(DIHE)=5.797 E(IMPR)=30.510 E(VDW )=60.153 E(ELEC)=92.325 |
| E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=4.554 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1149568 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1150631 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1151242 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-19001.712 E(kin)=6863.214 temperature=250.624 |
| Etotal =-25864.926 grad(E)=24.424 E(BOND)=2749.590 E(ANGL)=1890.117 |
| E(DIHE)=3965.379 E(IMPR)=426.852 E(VDW )=2004.390 E(ELEC)=-36983.470 |
| E(HARM)=0.000 E(CDIH)=15.016 E(NCS )=0.000 E(NOE )=67.200 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-18911.729 E(kin)=6862.128 temperature=250.585 |
| Etotal =-25773.857 grad(E)=24.689 E(BOND)=2673.807 E(ANGL)=1884.139 |
| E(DIHE)=3963.288 E(IMPR)=432.033 E(VDW )=2028.455 E(ELEC)=-36840.349 |
| E(HARM)=0.000 E(CDIH)=13.917 E(NCS )=0.000 E(NOE )=70.853 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=53.737 E(kin)=39.931 temperature=1.458 |
| Etotal =69.371 grad(E)=0.142 E(BOND)=49.558 E(ANGL)=32.682 |
| E(DIHE)=10.879 E(IMPR)=10.933 E(VDW )=41.629 E(ELEC)=95.724 |
| E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=6.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-18750.961 E(kin)=6899.595 temperature=251.953 |
| Etotal =-25650.556 grad(E)=24.824 E(BOND)=2688.219 E(ANGL)=1912.983 |
| E(DIHE)=3957.449 E(IMPR)=442.635 E(VDW )=1974.818 E(ELEC)=-36710.343 |
| E(HARM)=0.000 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=70.653 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=233.614 E(kin)=60.736 temperature=2.218 |
| Etotal =190.478 grad(E)=0.244 E(BOND)=53.031 E(ANGL)=42.009 |
| E(DIHE)=10.492 E(IMPR)=25.251 E(VDW )=74.516 E(ELEC)=160.453 |
| E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=5.783 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1152527 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1153571 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1154501 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-19058.082 E(kin)=6853.918 temperature=250.285 |
| Etotal =-25912.000 grad(E)=24.482 E(BOND)=2716.540 E(ANGL)=1841.474 |
| E(DIHE)=3946.821 E(IMPR)=434.554 E(VDW )=2026.440 E(ELEC)=-36956.769 |
| E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=70.136 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-19025.078 E(kin)=6853.560 temperature=250.272 |
| Etotal =-25878.638 grad(E)=24.590 E(BOND)=2660.313 E(ANGL)=1865.184 |
| E(DIHE)=3957.826 E(IMPR)=420.340 E(VDW )=1976.905 E(ELEC)=-36851.599 |
| E(HARM)=0.000 E(CDIH)=11.813 E(NCS )=0.000 E(NOE )=80.581 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.879 E(kin)=29.941 temperature=1.093 |
| Etotal =34.788 grad(E)=0.103 E(BOND)=58.000 E(ANGL)=28.060 |
| E(DIHE)=11.942 E(IMPR)=14.260 E(VDW )=29.257 E(ELEC)=56.281 |
| E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=5.534 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-18842.333 E(kin)=6884.250 temperature=251.392 |
| Etotal =-25726.583 grad(E)=24.746 E(BOND)=2678.917 E(ANGL)=1897.050 |
| E(DIHE)=3957.575 E(IMPR)=435.203 E(VDW )=1975.514 E(ELEC)=-36757.428 |
| E(HARM)=0.000 E(CDIH)=12.624 E(NCS )=0.000 E(NOE )=73.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=230.740 E(kin)=56.824 temperature=2.075 |
| Etotal =190.136 grad(E)=0.235 E(BOND)=56.296 E(ANGL)=44.121 |
| E(DIHE)=10.998 E(IMPR)=24.563 E(VDW )=63.151 E(ELEC)=150.510 |
| E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=7.376 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1156108 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1156910 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1158419 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1159901 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-19113.102 E(kin)=6817.823 temperature=248.967 |
| Etotal =-25930.924 grad(E)=24.689 E(BOND)=2775.414 E(ANGL)=1882.137 |
| E(DIHE)=3968.373 E(IMPR)=417.521 E(VDW )=2027.899 E(ELEC)=-37088.830 |
| E(HARM)=0.000 E(CDIH)=11.497 E(NCS )=0.000 E(NOE )=75.064 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-19102.998 E(kin)=6852.998 temperature=250.251 |
| Etotal =-25955.996 grad(E)=24.494 E(BOND)=2661.541 E(ANGL)=1890.210 |
| E(DIHE)=3952.482 E(IMPR)=418.365 E(VDW )=2030.303 E(ELEC)=-36987.512 |
| E(HARM)=0.000 E(CDIH)=12.889 E(NCS )=0.000 E(NOE )=65.725 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.991 E(kin)=33.631 temperature=1.228 |
| Etotal =44.545 grad(E)=0.128 E(BOND)=59.884 E(ANGL)=27.000 |
| E(DIHE)=6.180 E(IMPR)=10.222 E(VDW )=14.641 E(ELEC)=72.914 |
| E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=4.483 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-18907.500 E(kin)=6876.437 temperature=251.107 |
| Etotal =-25783.936 grad(E)=24.683 E(BOND)=2674.573 E(ANGL)=1895.340 |
| E(DIHE)=3956.302 E(IMPR)=430.994 E(VDW )=1989.211 E(ELEC)=-36814.949 |
| E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=71.903 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=230.205 E(kin)=53.736 temperature=1.962 |
| Etotal =193.593 grad(E)=0.240 E(BOND)=57.707 E(ANGL)=40.633 |
| E(DIHE)=10.253 E(IMPR)=23.060 E(VDW )=60.062 E(ELEC)=168.063 |
| E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=7.652 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.03747 -0.01064 0.00782
ang. mom. [amu A/ps] :-208385.41278-513339.81574-186818.45218
kin. ener. [Kcal/mol] : 0.86628
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-19598.301 E(kin)=6183.815 temperature=225.815 |
| Etotal =-25782.116 grad(E)=25.188 E(BOND)=2736.975 E(ANGL)=1944.595 |
| E(DIHE)=3968.373 E(IMPR)=542.311 E(VDW )=2027.899 E(ELEC)=-37088.830 |
| E(HARM)=0.000 E(CDIH)=11.497 E(NCS )=0.000 E(NOE )=75.064 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1159764 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1159874 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1159941 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-20509.641 E(kin)=6137.141 temperature=224.110 |
| Etotal =-26646.782 grad(E)=23.880 E(BOND)=2590.759 E(ANGL)=1784.693 |
| E(DIHE)=3990.560 E(IMPR)=401.332 E(VDW )=2094.218 E(ELEC)=-37581.040 |
| E(HARM)=0.000 E(CDIH)=12.180 E(NCS )=0.000 E(NOE )=60.517 |
| 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)=-20148.041 E(kin)=6271.238 temperature=229.007 |
| Etotal =-26419.279 grad(E)=24.104 E(BOND)=2570.102 E(ANGL)=1793.035 |
| E(DIHE)=3979.242 E(IMPR)=419.538 E(VDW )=2001.996 E(ELEC)=-37261.125 |
| E(HARM)=0.000 E(CDIH)=12.653 E(NCS )=0.000 E(NOE )=65.280 |
| 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)=275.367 E(kin)=61.638 temperature=2.251 |
| Etotal =236.977 grad(E)=0.348 E(BOND)=62.370 E(ANGL)=59.144 |
| E(DIHE)=6.743 E(IMPR)=25.103 E(VDW )=32.787 E(ELEC)=168.030 |
| E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=6.279 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1160273 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1160630 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1161292 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-20654.033 E(kin)=6153.553 temperature=224.709 |
| Etotal =-26807.586 grad(E)=23.568 E(BOND)=2572.861 E(ANGL)=1743.925 |
| E(DIHE)=3962.286 E(IMPR)=387.588 E(VDW )=2072.267 E(ELEC)=-37633.758 |
| E(HARM)=0.000 E(CDIH)=13.886 E(NCS )=0.000 E(NOE )=73.359 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-20561.630 E(kin)=6179.015 temperature=225.639 |
| Etotal =-26740.645 grad(E)=23.693 E(BOND)=2535.794 E(ANGL)=1723.674 |
| E(DIHE)=3977.100 E(IMPR)=394.224 E(VDW )=2103.524 E(ELEC)=-37560.141 |
| E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=73.223 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=37.783 E(kin)=29.316 temperature=1.071 |
| Etotal =52.159 grad(E)=0.139 E(BOND)=64.727 E(ANGL)=26.098 |
| E(DIHE)=8.147 E(IMPR)=7.455 E(VDW )=43.267 E(ELEC)=55.612 |
| E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=7.138 |
| 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)=-20354.836 E(kin)=6225.126 temperature=227.323 |
| Etotal =-26579.962 grad(E)=23.898 E(BOND)=2552.948 E(ANGL)=1758.354 |
| E(DIHE)=3978.171 E(IMPR)=406.881 E(VDW )=2052.760 E(ELEC)=-37410.633 |
| E(HARM)=0.000 E(CDIH)=12.305 E(NCS )=0.000 E(NOE )=69.252 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=285.292 E(kin)=66.750 temperature=2.438 |
| Etotal =235.071 grad(E)=0.335 E(BOND)=65.834 E(ANGL)=57.379 |
| E(DIHE)=7.554 E(IMPR)=22.429 E(VDW )=63.643 E(ELEC)=194.977 |
| E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=7.808 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1162150 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1162624 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1163264 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-20734.169 E(kin)=6196.021 temperature=226.260 |
| Etotal =-26930.190 grad(E)=23.532 E(BOND)=2535.293 E(ANGL)=1717.931 |
| E(DIHE)=3944.775 E(IMPR)=394.311 E(VDW )=2165.260 E(ELEC)=-37773.289 |
| E(HARM)=0.000 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=69.104 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-20685.400 E(kin)=6172.580 temperature=225.404 |
| Etotal =-26857.980 grad(E)=23.595 E(BOND)=2521.124 E(ANGL)=1701.470 |
| E(DIHE)=3956.685 E(IMPR)=397.209 E(VDW )=2127.165 E(ELEC)=-37644.969 |
| E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=71.117 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.165 E(kin)=31.008 temperature=1.132 |
| Etotal =38.336 grad(E)=0.170 E(BOND)=56.395 E(ANGL)=27.936 |
| E(DIHE)=7.408 E(IMPR)=9.265 E(VDW )=31.181 E(ELEC)=73.530 |
| E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=1.823 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-20465.024 E(kin)=6207.611 temperature=226.683 |
| Etotal =-26672.635 grad(E)=23.797 E(BOND)=2542.340 E(ANGL)=1739.393 |
| E(DIHE)=3971.009 E(IMPR)=403.657 E(VDW )=2077.562 E(ELEC)=-37488.745 |
| E(HARM)=0.000 E(CDIH)=12.277 E(NCS )=0.000 E(NOE )=69.873 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=280.475 E(kin)=62.485 temperature=2.282 |
| Etotal =233.464 grad(E)=0.324 E(BOND)=64.611 E(ANGL)=56.339 |
| E(DIHE)=12.606 E(IMPR)=19.616 E(VDW )=65.228 E(ELEC)=198.366 |
| E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=6.521 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1164052 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1165261 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1165999 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1167017 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-20834.351 E(kin)=6137.592 temperature=224.127 |
| Etotal =-26971.943 grad(E)=23.332 E(BOND)=2506.133 E(ANGL)=1693.258 |
| E(DIHE)=3942.761 E(IMPR)=382.212 E(VDW )=2137.700 E(ELEC)=-37709.792 |
| E(HARM)=0.000 E(CDIH)=11.151 E(NCS )=0.000 E(NOE )=64.635 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-20793.179 E(kin)=6171.793 temperature=225.376 |
| Etotal =-26964.972 grad(E)=23.463 E(BOND)=2516.519 E(ANGL)=1691.786 |
| E(DIHE)=3942.858 E(IMPR)=387.669 E(VDW )=2149.171 E(ELEC)=-37733.332 |
| E(HARM)=0.000 E(CDIH)=11.606 E(NCS )=0.000 E(NOE )=68.752 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.204 E(kin)=31.605 temperature=1.154 |
| Etotal =39.184 grad(E)=0.144 E(BOND)=55.835 E(ANGL)=22.913 |
| E(DIHE)=7.166 E(IMPR)=12.720 E(VDW )=16.251 E(ELEC)=50.730 |
| E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=3.188 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-20547.062 E(kin)=6198.657 temperature=226.357 |
| Etotal =-26745.719 grad(E)=23.714 E(BOND)=2535.885 E(ANGL)=1727.491 |
| E(DIHE)=3963.971 E(IMPR)=399.660 E(VDW )=2095.464 E(ELEC)=-37549.892 |
| E(HARM)=0.000 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=69.593 |
| 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 200 steps -----------------------
| E(kin)+E(total)=281.813 E(kin)=58.469 temperature=2.135 |
| Etotal =239.347 grad(E)=0.324 E(BOND)=63.524 E(ANGL)=54.192 |
| E(DIHE)=16.752 E(IMPR)=19.415 E(VDW )=64.950 E(ELEC)=203.401 |
| E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=5.888 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.00684 0.00114 -0.01422
ang. mom. [amu A/ps] :-212486.04856 -85831.68446 156384.25962
kin. ener. [Kcal/mol] : 0.13745
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-21418.551 E(kin)=5504.390 temperature=201.004 |
| Etotal =-26922.940 grad(E)=23.450 E(BOND)=2472.450 E(ANGL)=1748.993 |
| E(DIHE)=3942.761 E(IMPR)=409.162 E(VDW )=2137.700 E(ELEC)=-37709.792 |
| E(HARM)=0.000 E(CDIH)=11.151 E(NCS )=0.000 E(NOE )=64.635 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1167407 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1167884 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-22166.411 E(kin)=5495.230 temperature=200.669 |
| Etotal =-27661.641 grad(E)=22.265 E(BOND)=2369.291 E(ANGL)=1595.863 |
| E(DIHE)=3949.426 E(IMPR)=357.027 E(VDW )=2112.669 E(ELEC)=-38125.518 |
| E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=68.300 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-21892.446 E(kin)=5567.250 temperature=203.299 |
| Etotal =-27459.697 grad(E)=22.525 E(BOND)=2382.760 E(ANGL)=1612.520 |
| E(DIHE)=3949.976 E(IMPR)=362.233 E(VDW )=2039.083 E(ELEC)=-37887.233 |
| E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=68.215 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=231.127 E(kin)=53.649 temperature=1.959 |
| Etotal =191.440 grad(E)=0.267 E(BOND)=42.550 E(ANGL)=36.669 |
| E(DIHE)=7.412 E(IMPR)=15.541 E(VDW )=42.350 E(ELEC)=139.979 |
| E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=4.158 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1168343 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1169007 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1169901 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-22373.238 E(kin)=5484.522 temperature=200.278 |
| Etotal =-27857.760 grad(E)=21.956 E(BOND)=2371.614 E(ANGL)=1555.460 |
| E(DIHE)=3947.578 E(IMPR)=364.791 E(VDW )=2314.274 E(ELEC)=-38488.523 |
| E(HARM)=0.000 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=66.422 |
| 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)=-22279.369 E(kin)=5501.499 temperature=200.898 |
| Etotal =-27780.868 grad(E)=22.177 E(BOND)=2353.710 E(ANGL)=1554.463 |
| E(DIHE)=3956.442 E(IMPR)=357.667 E(VDW )=2210.338 E(ELEC)=-38290.084 |
| E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=63.489 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=55.241 E(kin)=24.342 temperature=0.889 |
| Etotal =54.176 grad(E)=0.120 E(BOND)=26.112 E(ANGL)=22.584 |
| E(DIHE)=6.633 E(IMPR)=11.676 E(VDW )=65.087 E(ELEC)=103.986 |
| E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=3.436 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-22085.908 E(kin)=5534.375 temperature=202.099 |
| Etotal =-27620.282 grad(E)=22.351 E(BOND)=2368.235 E(ANGL)=1583.491 |
| E(DIHE)=3953.209 E(IMPR)=359.950 E(VDW )=2124.711 E(ELEC)=-38088.658 |
| E(HARM)=0.000 E(CDIH)=12.929 E(NCS )=0.000 E(NOE )=65.852 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=256.248 E(kin)=53.068 temperature=1.938 |
| Etotal =213.494 grad(E)=0.271 E(BOND)=38.173 E(ANGL)=42.071 |
| E(DIHE)=7.740 E(IMPR)=13.933 E(VDW )=101.720 E(ELEC)=236.169 |
| E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=4.487 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1171056 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1171955 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1173369 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-22489.052 E(kin)=5457.789 temperature=199.302 |
| Etotal =-27946.841 grad(E)=22.013 E(BOND)=2416.042 E(ANGL)=1536.911 |
| E(DIHE)=3929.628 E(IMPR)=357.678 E(VDW )=2393.432 E(ELEC)=-38660.918 |
| E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=67.120 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-22452.999 E(kin)=5490.682 temperature=200.503 |
| Etotal =-27943.681 grad(E)=21.998 E(BOND)=2352.131 E(ANGL)=1522.278 |
| E(DIHE)=3941.131 E(IMPR)=353.332 E(VDW )=2340.692 E(ELEC)=-38534.973 |
| E(HARM)=0.000 E(CDIH)=11.518 E(NCS )=0.000 E(NOE )=70.210 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.553 E(kin)=32.133 temperature=1.173 |
| Etotal =53.893 grad(E)=0.178 E(BOND)=33.480 E(ANGL)=26.507 |
| E(DIHE)=6.096 E(IMPR)=11.638 E(VDW )=28.835 E(ELEC)=54.560 |
| E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=6.779 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-22208.272 E(kin)=5519.811 temperature=201.567 |
| Etotal =-27728.082 grad(E)=22.233 E(BOND)=2362.867 E(ANGL)=1563.087 |
| E(DIHE)=3949.183 E(IMPR)=357.744 E(VDW )=2196.705 E(ELEC)=-38237.430 |
| E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=67.304 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=273.206 E(kin)=51.438 temperature=1.878 |
| Etotal =233.658 grad(E)=0.295 E(BOND)=37.453 E(ANGL)=47.401 |
| E(DIHE)=9.206 E(IMPR)=13.576 E(VDW )=132.444 E(ELEC)=287.127 |
| E(HARM)=0.000 E(CDIH)=2.103 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 |
-------------------------------------------------------------------------------
NBONDS: found 1174528 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1175500 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1176438 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1177535 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-22511.052 E(kin)=5415.061 temperature=197.742 |
| Etotal =-27926.113 grad(E)=22.153 E(BOND)=2380.700 E(ANGL)=1594.445 |
| E(DIHE)=3936.163 E(IMPR)=361.590 E(VDW )=2288.521 E(ELEC)=-38553.755 |
| E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=55.502 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-22489.794 E(kin)=5479.334 temperature=200.089 |
| Etotal =-27969.128 grad(E)=21.957 E(BOND)=2349.764 E(ANGL)=1538.514 |
| E(DIHE)=3935.981 E(IMPR)=342.240 E(VDW )=2280.876 E(ELEC)=-38493.163 |
| E(HARM)=0.000 E(CDIH)=10.926 E(NCS )=0.000 E(NOE )=65.735 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.510 E(kin)=24.133 temperature=0.881 |
| Etotal =28.463 grad(E)=0.166 E(BOND)=37.988 E(ANGL)=25.715 |
| E(DIHE)=3.550 E(IMPR)=13.187 E(VDW )=61.545 E(ELEC)=59.847 |
| E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=5.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-22278.652 E(kin)=5509.691 temperature=201.198 |
| Etotal =-27788.343 grad(E)=22.164 E(BOND)=2359.591 E(ANGL)=1556.944 |
| E(DIHE)=3945.882 E(IMPR)=353.868 E(VDW )=2217.747 E(ELEC)=-38301.363 |
| E(HARM)=0.000 E(CDIH)=12.075 E(NCS )=0.000 E(NOE )=66.912 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=266.260 E(kin)=49.368 temperature=1.803 |
| Etotal =228.132 grad(E)=0.294 E(BOND)=38.013 E(ANGL)=44.313 |
| E(DIHE)=9.970 E(IMPR)=15.059 E(VDW )=124.223 E(ELEC)=273.842 |
| E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=5.629 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00106 0.00957 -0.00094
ang. mom. [amu A/ps] :-438132.44351-140589.19525 190529.08002
kin. ener. [Kcal/mol] : 0.05136
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-23126.527 E(kin)=4763.173 temperature=173.937 |
| Etotal =-27889.700 grad(E)=22.221 E(BOND)=2349.290 E(ANGL)=1649.452 |
| E(DIHE)=3936.163 E(IMPR)=374.406 E(VDW )=2288.521 E(ELEC)=-38553.755 |
| E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=55.502 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1177366 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1177779 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-23886.149 E(kin)=4801.038 temperature=175.320 |
| Etotal =-28687.187 grad(E)=21.150 E(BOND)=2263.190 E(ANGL)=1417.159 |
| E(DIHE)=3923.780 E(IMPR)=348.772 E(VDW )=2380.705 E(ELEC)=-39099.875 |
| E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=63.526 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23572.956 E(kin)=4885.836 temperature=178.416 |
| Etotal =-28458.793 grad(E)=21.362 E(BOND)=2250.949 E(ANGL)=1446.131 |
| E(DIHE)=3926.137 E(IMPR)=335.171 E(VDW )=2256.351 E(ELEC)=-38747.986 |
| E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=62.561 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=241.011 E(kin)=45.448 temperature=1.660 |
| Etotal =213.072 grad(E)=0.304 E(BOND)=46.474 E(ANGL)=56.010 |
| E(DIHE)=6.498 E(IMPR)=13.074 E(VDW )=53.117 E(ELEC)=175.823 |
| E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=2.052 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1178196 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1178329 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-24065.163 E(kin)=4793.235 temperature=175.035 |
| Etotal =-28858.398 grad(E)=20.729 E(BOND)=2251.399 E(ANGL)=1379.655 |
| E(DIHE)=3924.016 E(IMPR)=336.829 E(VDW )=2499.051 E(ELEC)=-39322.921 |
| E(HARM)=0.000 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=62.953 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-24001.619 E(kin)=4812.983 temperature=175.756 |
| Etotal =-28814.601 grad(E)=20.912 E(BOND)=2218.708 E(ANGL)=1395.389 |
| E(DIHE)=3925.957 E(IMPR)=320.274 E(VDW )=2468.900 E(ELEC)=-39219.985 |
| E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=65.219 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=66.672 E(kin)=35.745 temperature=1.305 |
| Etotal =66.282 grad(E)=0.189 E(BOND)=38.064 E(ANGL)=25.385 |
| E(DIHE)=3.562 E(IMPR)=11.123 E(VDW )=41.991 E(ELEC)=100.005 |
| E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=4.188 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-23787.288 E(kin)=4849.409 temperature=177.086 |
| Etotal =-28636.697 grad(E)=21.137 E(BOND)=2234.829 E(ANGL)=1420.760 |
| E(DIHE)=3926.047 E(IMPR)=327.723 E(VDW )=2362.626 E(ELEC)=-38983.985 |
| E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=63.890 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=277.855 E(kin)=54.759 temperature=2.000 |
| Etotal =237.795 grad(E)=0.338 E(BOND)=45.433 E(ANGL)=50.343 |
| E(DIHE)=5.240 E(IMPR)=14.241 E(VDW )=116.562 E(ELEC)=275.958 |
| E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=3.556 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1179208 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1179893 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1180360 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-24092.392 E(kin)=4825.501 temperature=176.213 |
| Etotal =-28917.893 grad(E)=20.742 E(BOND)=2240.732 E(ANGL)=1369.673 |
| E(DIHE)=3929.872 E(IMPR)=314.110 E(VDW )=2422.335 E(ELEC)=-39269.736 |
| E(HARM)=0.000 E(CDIH)=9.990 E(NCS )=0.000 E(NOE )=65.131 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-24067.893 E(kin)=4796.915 temperature=175.169 |
| Etotal =-28864.808 grad(E)=20.838 E(BOND)=2201.680 E(ANGL)=1388.992 |
| E(DIHE)=3934.442 E(IMPR)=319.336 E(VDW )=2441.238 E(ELEC)=-39221.899 |
| E(HARM)=0.000 E(CDIH)=10.347 E(NCS )=0.000 E(NOE )=61.056 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.371 E(kin)=25.336 temperature=0.925 |
| Etotal =27.610 grad(E)=0.119 E(BOND)=41.550 E(ANGL)=25.015 |
| E(DIHE)=5.997 E(IMPR)=9.214 E(VDW )=22.219 E(ELEC)=48.823 |
| E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=3.998 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-23880.823 E(kin)=4831.911 temperature=176.447 |
| Etotal =-28712.734 grad(E)=21.037 E(BOND)=2223.779 E(ANGL)=1410.171 |
| E(DIHE)=3928.846 E(IMPR)=324.927 E(VDW )=2388.830 E(ELEC)=-39063.290 |
| E(HARM)=0.000 E(CDIH)=11.058 E(NCS )=0.000 E(NOE )=62.945 |
| 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 150 steps -----------------------
| E(kin)+E(total)=262.683 E(kin)=53.154 temperature=1.941 |
| Etotal =222.520 grad(E)=0.318 E(BOND)=46.859 E(ANGL)=46.070 |
| E(DIHE)=6.779 E(IMPR)=13.384 E(VDW )=102.935 E(ELEC)=253.262 |
| E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=3.942 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1181275 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1182138 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1182985 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-24084.905 E(kin)=4778.101 temperature=174.482 |
| Etotal =-28863.006 grad(E)=21.000 E(BOND)=2182.790 E(ANGL)=1416.731 |
| E(DIHE)=3934.844 E(IMPR)=330.922 E(VDW )=2478.478 E(ELEC)=-39283.921 |
| E(HARM)=0.000 E(CDIH)=11.615 E(NCS )=0.000 E(NOE )=65.535 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-24094.689 E(kin)=4790.548 temperature=174.937 |
| Etotal =-28885.236 grad(E)=20.830 E(BOND)=2207.874 E(ANGL)=1405.642 |
| E(DIHE)=3930.501 E(IMPR)=323.648 E(VDW )=2458.784 E(ELEC)=-39287.679 |
| E(HARM)=0.000 E(CDIH)=10.864 E(NCS )=0.000 E(NOE )=65.129 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=9.705 E(kin)=23.680 temperature=0.865 |
| Etotal =25.405 grad(E)=0.161 E(BOND)=40.277 E(ANGL)=25.003 |
| E(DIHE)=7.071 E(IMPR)=10.286 E(VDW )=29.357 E(ELEC)=38.407 |
| E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=2.075 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-23934.289 E(kin)=4821.570 temperature=176.069 |
| Etotal =-28755.860 grad(E)=20.985 E(BOND)=2219.803 E(ANGL)=1409.038 |
| E(DIHE)=3929.259 E(IMPR)=324.607 E(VDW )=2406.318 E(ELEC)=-39119.387 |
| E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=63.491 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=245.665 E(kin)=50.794 temperature=1.855 |
| Etotal =207.068 grad(E)=0.300 E(BOND)=45.824 E(ANGL)=41.857 |
| E(DIHE)=6.891 E(IMPR)=12.693 E(VDW )=95.288 E(ELEC)=240.657 |
| E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=3.692 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.01156 -0.00738 -0.00824
ang. mom. [amu A/ps] :-171465.62772 -76285.58092-138625.80280
kin. ener. [Kcal/mol] : 0.14046
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-24695.382 E(kin)=4121.630 temperature=150.510 |
| Etotal =-28817.012 grad(E)=21.133 E(BOND)=2168.385 E(ANGL)=1465.137 |
| E(DIHE)=3934.844 E(IMPR)=342.914 E(VDW )=2478.478 E(ELEC)=-39283.921 |
| E(HARM)=0.000 E(CDIH)=11.615 E(NCS )=0.000 E(NOE )=65.535 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1183407 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1183832 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-25490.842 E(kin)=4144.499 temperature=151.345 |
| Etotal =-29635.341 grad(E)=19.561 E(BOND)=2088.335 E(ANGL)=1240.301 |
| E(DIHE)=3934.884 E(IMPR)=306.511 E(VDW )=2446.544 E(ELEC)=-39724.359 |
| E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=62.782 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-25187.179 E(kin)=4204.698 temperature=153.543 |
| Etotal =-29391.877 grad(E)=19.855 E(BOND)=2089.076 E(ANGL)=1297.494 |
| E(DIHE)=3938.674 E(IMPR)=301.214 E(VDW )=2437.509 E(ELEC)=-39531.623 |
| E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=64.714 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=237.671 E(kin)=50.822 temperature=1.856 |
| Etotal =199.996 grad(E)=0.358 E(BOND)=34.921 E(ANGL)=43.752 |
| E(DIHE)=6.414 E(IMPR)=10.697 E(VDW )=17.971 E(ELEC)=129.979 |
| E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=2.110 |
| 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 1184192 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1184891 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-25654.879 E(kin)=4138.490 temperature=151.125 |
| Etotal =-29793.368 grad(E)=19.141 E(BOND)=2080.431 E(ANGL)=1219.259 |
| E(DIHE)=3920.199 E(IMPR)=297.542 E(VDW )=2635.416 E(ELEC)=-40027.571 |
| E(HARM)=0.000 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=72.781 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-25559.445 E(kin)=4126.812 temperature=150.699 |
| Etotal =-29686.257 grad(E)=19.432 E(BOND)=2052.425 E(ANGL)=1246.894 |
| E(DIHE)=3933.522 E(IMPR)=298.472 E(VDW )=2584.608 E(ELEC)=-39877.054 |
| E(HARM)=0.000 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=64.330 |
| 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)=39.342 E(kin)=26.769 temperature=0.978 |
| Etotal =53.360 grad(E)=0.151 E(BOND)=28.156 E(ANGL)=22.030 |
| E(DIHE)=4.487 E(IMPR)=7.644 E(VDW )=54.364 E(ELEC)=95.763 |
| E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=3.752 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-25373.312 E(kin)=4165.755 temperature=152.121 |
| Etotal =-29539.067 grad(E)=19.644 E(BOND)=2070.750 E(ANGL)=1272.194 |
| E(DIHE)=3936.098 E(IMPR)=299.843 E(VDW )=2511.059 E(ELEC)=-39704.339 |
| E(HARM)=0.000 E(CDIH)=10.806 E(NCS )=0.000 E(NOE )=64.522 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=252.316 E(kin)=56.270 temperature=2.055 |
| Etotal =207.576 grad(E)=0.347 E(BOND)=36.633 E(ANGL)=42.893 |
| E(DIHE)=6.105 E(IMPR)=9.397 E(VDW )=83.957 E(ELEC)=207.034 |
| E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=3.050 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1186098 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1187578 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-25689.324 E(kin)=4148.654 temperature=151.497 |
| Etotal =-29837.978 grad(E)=19.129 E(BOND)=2094.325 E(ANGL)=1208.453 |
| E(DIHE)=3933.418 E(IMPR)=293.747 E(VDW )=2707.675 E(ELEC)=-40147.305 |
| E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=63.551 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-25679.755 E(kin)=4112.189 temperature=150.165 |
| Etotal =-29791.944 grad(E)=19.300 E(BOND)=2050.800 E(ANGL)=1239.836 |
| E(DIHE)=3935.087 E(IMPR)=283.619 E(VDW )=2634.571 E(ELEC)=-40011.981 |
| E(HARM)=0.000 E(CDIH)=9.742 E(NCS )=0.000 E(NOE )=66.382 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.563 E(kin)=18.780 temperature=0.686 |
| Etotal =21.451 grad(E)=0.126 E(BOND)=27.882 E(ANGL)=19.187 |
| E(DIHE)=4.381 E(IMPR)=10.681 E(VDW )=33.597 E(ELEC)=47.634 |
| E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=4.317 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-25475.460 E(kin)=4147.900 temperature=151.469 |
| Etotal =-29623.360 grad(E)=19.529 E(BOND)=2064.100 E(ANGL)=1261.408 |
| E(DIHE)=3935.761 E(IMPR)=294.435 E(VDW )=2552.229 E(ELEC)=-39806.886 |
| E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=65.142 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=251.720 E(kin)=53.536 temperature=1.955 |
| Etotal =207.579 grad(E)=0.334 E(BOND)=35.245 E(ANGL)=39.774 |
| E(DIHE)=5.610 E(IMPR)=12.466 E(VDW )=92.008 E(ELEC)=224.419 |
| E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=3.631 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1188850 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1190058 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1191285 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-25730.005 E(kin)=4106.067 temperature=149.941 |
| Etotal =-29836.072 grad(E)=19.259 E(BOND)=2063.714 E(ANGL)=1217.775 |
| E(DIHE)=3936.452 E(IMPR)=302.742 E(VDW )=2716.173 E(ELEC)=-40141.080 |
| E(HARM)=0.000 E(CDIH)=12.396 E(NCS )=0.000 E(NOE )=55.754 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-25722.741 E(kin)=4111.760 temperature=150.149 |
| Etotal =-29834.501 grad(E)=19.245 E(BOND)=2049.451 E(ANGL)=1237.900 |
| E(DIHE)=3941.430 E(IMPR)=290.097 E(VDW )=2708.870 E(ELEC)=-40131.597 |
| E(HARM)=0.000 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=60.069 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.460 E(kin)=18.327 temperature=0.669 |
| Etotal =17.610 grad(E)=0.083 E(BOND)=24.678 E(ANGL)=16.416 |
| E(DIHE)=4.471 E(IMPR)=9.368 E(VDW )=16.500 E(ELEC)=27.761 |
| E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=3.725 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-25537.280 E(kin)=4138.865 temperature=151.139 |
| Etotal =-29676.145 grad(E)=19.458 E(BOND)=2060.438 E(ANGL)=1255.531 |
| E(DIHE)=3937.178 E(IMPR)=293.350 E(VDW )=2591.390 E(ELEC)=-39888.064 |
| E(HARM)=0.000 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=63.874 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=242.941 E(kin)=49.784 temperature=1.818 |
| Etotal =201.874 grad(E)=0.317 E(BOND)=33.528 E(ANGL)=36.844 |
| E(DIHE)=5.884 E(IMPR)=11.917 E(VDW )=104.965 E(ELEC)=240.281 |
| E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=4.264 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.03002 0.00589 0.01273
ang. mom. [amu A/ps] : 136044.04028-227218.69295-278113.21805
kin. ener. [Kcal/mol] : 0.60260
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-26388.039 E(kin)=3395.188 temperature=123.982 |
| Etotal =-29783.227 grad(E)=19.424 E(BOND)=2063.714 E(ANGL)=1261.764 |
| E(DIHE)=3936.452 E(IMPR)=311.598 E(VDW )=2716.173 E(ELEC)=-40141.080 |
| E(HARM)=0.000 E(CDIH)=12.396 E(NCS )=0.000 E(NOE )=55.754 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1191385 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1191494 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-27081.609 E(kin)=3462.763 temperature=126.450 |
| Etotal =-30544.372 grad(E)=17.816 E(BOND)=1942.286 E(ANGL)=1071.372 |
| E(DIHE)=3916.676 E(IMPR)=277.096 E(VDW )=2797.520 E(ELEC)=-40619.125 |
| E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=59.900 |
| 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)=-26817.597 E(kin)=3508.470 temperature=128.119 |
| Etotal =-30326.067 grad(E)=18.047 E(BOND)=1941.152 E(ANGL)=1139.906 |
| E(DIHE)=3932.355 E(IMPR)=278.687 E(VDW )=2696.454 E(ELEC)=-40387.525 |
| E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=63.769 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=216.182 E(kin)=47.873 temperature=1.748 |
| Etotal =184.970 grad(E)=0.361 E(BOND)=36.254 E(ANGL)=43.776 |
| E(DIHE)=7.612 E(IMPR)=8.581 E(VDW )=58.093 E(ELEC)=166.746 |
| E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=3.265 |
| 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 1191301 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1191543 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-27180.027 E(kin)=3424.642 temperature=125.058 |
| Etotal =-30604.669 grad(E)=17.530 E(BOND)=1946.980 E(ANGL)=1074.701 |
| E(DIHE)=3928.243 E(IMPR)=276.172 E(VDW )=2783.881 E(ELEC)=-40688.629 |
| E(HARM)=0.000 E(CDIH)=8.687 E(NCS )=0.000 E(NOE )=65.296 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-27144.189 E(kin)=3433.487 temperature=125.381 |
| Etotal =-30577.677 grad(E)=17.649 E(BOND)=1911.809 E(ANGL)=1093.364 |
| E(DIHE)=3928.876 E(IMPR)=264.973 E(VDW )=2768.849 E(ELEC)=-40615.928 |
| E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=61.231 |
| 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)=20.689 E(kin)=23.468 temperature=0.857 |
| Etotal =28.555 grad(E)=0.215 E(BOND)=26.724 E(ANGL)=21.994 |
| E(DIHE)=4.262 E(IMPR)=8.721 E(VDW )=14.943 E(ELEC)=41.596 |
| E(HARM)=0.000 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=2.726 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-26980.893 E(kin)=3470.979 temperature=126.750 |
| Etotal =-30451.872 grad(E)=17.848 E(BOND)=1926.481 E(ANGL)=1116.635 |
| E(DIHE)=3930.616 E(IMPR)=271.830 E(VDW )=2732.652 E(ELEC)=-40501.727 |
| E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=62.500 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=224.158 E(kin)=53.169 temperature=1.942 |
| Etotal =182.597 grad(E)=0.358 E(BOND)=35.064 E(ANGL)=41.732 |
| E(DIHE)=6.409 E(IMPR)=11.039 E(VDW )=55.761 E(ELEC)=166.761 |
| E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=3.264 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1191576 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1191780 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-27214.502 E(kin)=3450.661 temperature=126.008 |
| Etotal =-30665.163 grad(E)=17.445 E(BOND)=1900.591 E(ANGL)=1069.601 |
| E(DIHE)=3933.399 E(IMPR)=270.952 E(VDW )=2682.823 E(ELEC)=-40596.589 |
| E(HARM)=0.000 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=66.419 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-27195.798 E(kin)=3427.644 temperature=125.167 |
| Etotal =-30623.442 grad(E)=17.584 E(BOND)=1900.743 E(ANGL)=1084.902 |
| E(DIHE)=3935.169 E(IMPR)=264.106 E(VDW )=2774.324 E(ELEC)=-40653.046 |
| E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=62.345 |
| 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)=10.212 E(kin)=19.226 temperature=0.702 |
| Etotal =21.267 grad(E)=0.124 E(BOND)=24.708 E(ANGL)=15.399 |
| E(DIHE)=5.190 E(IMPR)=10.067 E(VDW )=44.237 E(ELEC)=44.841 |
| E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=2.721 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-27052.528 E(kin)=3456.534 temperature=126.222 |
| Etotal =-30509.062 grad(E)=17.760 E(BOND)=1917.901 E(ANGL)=1106.057 |
| E(DIHE)=3932.133 E(IMPR)=269.255 E(VDW )=2746.542 E(ELEC)=-40552.166 |
| E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=62.448 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=209.275 E(kin)=49.246 temperature=1.798 |
| Etotal =170.058 grad(E)=0.325 E(BOND)=34.211 E(ANGL)=38.261 |
| E(DIHE)=6.401 E(IMPR)=11.326 E(VDW )=55.777 E(ELEC)=155.879 |
| E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=3.095 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1192419 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1193246 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-27245.399 E(kin)=3451.989 temperature=126.056 |
| Etotal =-30697.388 grad(E)=17.445 E(BOND)=1890.616 E(ANGL)=1066.247 |
| E(DIHE)=3918.453 E(IMPR)=270.831 E(VDW )=2786.598 E(ELEC)=-40705.337 |
| E(HARM)=0.000 E(CDIH)=8.897 E(NCS )=0.000 E(NOE )=66.306 |
| 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)=-27222.779 E(kin)=3427.369 temperature=125.157 |
| Etotal =-30650.148 grad(E)=17.545 E(BOND)=1895.330 E(ANGL)=1075.461 |
| E(DIHE)=3933.598 E(IMPR)=266.419 E(VDW )=2741.510 E(ELEC)=-40634.853 |
| E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=64.479 |
| 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)=10.448 E(kin)=17.292 temperature=0.631 |
| Etotal =21.272 grad(E)=0.109 E(BOND)=22.290 E(ANGL)=14.639 |
| E(DIHE)=6.940 E(IMPR)=7.987 E(VDW )=26.136 E(ELEC)=37.070 |
| E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=2.155 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-27095.091 E(kin)=3449.242 temperature=125.956 |
| Etotal =-30544.334 grad(E)=17.706 E(BOND)=1912.258 E(ANGL)=1098.408 |
| E(DIHE)=3932.499 E(IMPR)=268.546 E(VDW )=2745.284 E(ELEC)=-40572.838 |
| E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=62.956 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=195.727 E(kin)=45.311 temperature=1.655 |
| Etotal =159.798 grad(E)=0.302 E(BOND)=33.129 E(ANGL)=36.428 |
| E(DIHE)=6.570 E(IMPR)=10.661 E(VDW )=50.088 E(ELEC)=140.887 |
| E(HARM)=0.000 E(CDIH)=1.235 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] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.01595 -0.03151 -0.00412
ang. mom. [amu A/ps] :-216119.26715-278307.34386 359659.84265
kin. ener. [Kcal/mol] : 0.69414
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-27898.353 E(kin)=2765.065 temperature=100.972 |
| Etotal =-30663.417 grad(E)=17.548 E(BOND)=1890.616 E(ANGL)=1100.217 |
| E(DIHE)=3918.453 E(IMPR)=270.831 E(VDW )=2786.598 E(ELEC)=-40705.337 |
| E(HARM)=0.000 E(CDIH)=8.897 E(NCS )=0.000 E(NOE )=66.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1194299 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1194586 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-28590.432 E(kin)=2755.390 temperature=100.619 |
| Etotal =-31345.822 grad(E)=16.033 E(BOND)=1766.753 E(ANGL)=956.613 |
| E(DIHE)=3930.186 E(IMPR)=243.760 E(VDW )=2748.615 E(ELEC)=-41059.275 |
| E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=59.073 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-28344.691 E(kin)=2822.279 temperature=103.061 |
| Etotal =-31166.970 grad(E)=16.305 E(BOND)=1775.602 E(ANGL)=971.577 |
| E(DIHE)=3923.951 E(IMPR)=248.459 E(VDW )=2723.660 E(ELEC)=-40879.478 |
| E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=60.592 |
| 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)=212.881 E(kin)=51.091 temperature=1.866 |
| Etotal =173.129 grad(E)=0.344 E(BOND)=32.634 E(ANGL)=30.108 |
| E(DIHE)=4.113 E(IMPR)=11.048 E(VDW )=32.621 E(ELEC)=101.981 |
| E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=3.710 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1194835 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1195183 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-28730.301 E(kin)=2755.517 temperature=100.623 |
| Etotal =-31485.818 grad(E)=15.636 E(BOND)=1772.999 E(ANGL)=920.612 |
| E(DIHE)=3934.113 E(IMPR)=240.403 E(VDW )=2934.110 E(ELEC)=-41355.852 |
| E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=59.801 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-28673.988 E(kin)=2754.942 temperature=100.602 |
| Etotal =-31428.930 grad(E)=15.847 E(BOND)=1746.102 E(ANGL)=937.029 |
| E(DIHE)=3932.264 E(IMPR)=233.671 E(VDW )=2862.729 E(ELEC)=-41206.811 |
| E(HARM)=0.000 E(CDIH)=7.585 E(NCS )=0.000 E(NOE )=58.503 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.260 E(kin)=21.325 temperature=0.779 |
| Etotal =44.011 grad(E)=0.157 E(BOND)=20.534 E(ANGL)=14.511 |
| E(DIHE)=3.860 E(IMPR)=8.806 E(VDW )=52.683 E(ELEC)=92.431 |
| E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=2.612 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-28509.339 E(kin)=2788.610 temperature=101.832 |
| Etotal =-31297.950 grad(E)=16.076 E(BOND)=1760.852 E(ANGL)=954.303 |
| E(DIHE)=3928.107 E(IMPR)=241.065 E(VDW )=2793.194 E(ELEC)=-41043.145 |
| E(HARM)=0.000 E(CDIH)=8.126 E(NCS )=0.000 E(NOE )=59.547 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=225.273 E(kin)=51.634 temperature=1.886 |
| Etotal =181.964 grad(E)=0.352 E(BOND)=30.998 E(ANGL)=29.273 |
| E(DIHE)=5.761 E(IMPR)=12.429 E(VDW )=82.188 E(ELEC)=190.417 |
| E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=3.374 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1195824 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1197117 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-28725.944 E(kin)=2768.052 temperature=101.081 |
| Etotal =-31493.996 grad(E)=15.699 E(BOND)=1757.710 E(ANGL)=917.342 |
| E(DIHE)=3927.600 E(IMPR)=233.570 E(VDW )=2967.210 E(ELEC)=-41365.173 |
| E(HARM)=0.000 E(CDIH)=10.138 E(NCS )=0.000 E(NOE )=57.606 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-28723.500 E(kin)=2738.626 temperature=100.006 |
| Etotal =-31462.126 grad(E)=15.771 E(BOND)=1750.158 E(ANGL)=937.552 |
| E(DIHE)=3927.551 E(IMPR)=237.086 E(VDW )=2969.835 E(ELEC)=-41351.359 |
| E(HARM)=0.000 E(CDIH)=8.266 E(NCS )=0.000 E(NOE )=58.785 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.460 E(kin)=17.947 temperature=0.655 |
| Etotal =18.718 grad(E)=0.134 E(BOND)=20.598 E(ANGL)=11.993 |
| E(DIHE)=3.838 E(IMPR)=5.385 E(VDW )=13.976 E(ELEC)=20.760 |
| E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=3.245 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-28580.726 E(kin)=2771.949 temperature=101.223 |
| Etotal =-31352.675 grad(E)=15.974 E(BOND)=1757.287 E(ANGL)=948.719 |
| E(DIHE)=3927.922 E(IMPR)=239.739 E(VDW )=2852.074 E(ELEC)=-41145.883 |
| E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=59.293 |
| 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)=209.863 E(kin)=49.396 temperature=1.804 |
| Etotal =167.871 grad(E)=0.331 E(BOND)=28.415 E(ANGL)=26.107 |
| E(DIHE)=5.206 E(IMPR)=10.778 E(VDW )=107.248 E(ELEC)=213.134 |
| E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=3.351 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1198386 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1199983 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-28752.066 E(kin)=2734.291 temperature=99.848 |
| Etotal =-31486.357 grad(E)=15.659 E(BOND)=1760.513 E(ANGL)=927.988 |
| E(DIHE)=3926.300 E(IMPR)=232.920 E(VDW )=2887.361 E(ELEC)=-41277.960 |
| E(HARM)=0.000 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=48.722 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-28748.547 E(kin)=2740.772 temperature=100.085 |
| Etotal =-31489.319 grad(E)=15.714 E(BOND)=1745.519 E(ANGL)=931.863 |
| E(DIHE)=3923.588 E(IMPR)=233.755 E(VDW )=2900.182 E(ELEC)=-41288.176 |
| E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=56.276 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.210 E(kin)=12.130 temperature=0.443 |
| Etotal =15.226 grad(E)=0.069 E(BOND)=25.132 E(ANGL)=13.235 |
| E(DIHE)=4.037 E(IMPR)=5.164 E(VDW )=40.095 E(ELEC)=37.941 |
| E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=3.141 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-28622.681 E(kin)=2764.155 temperature=100.939 |
| Etotal =-31386.836 grad(E)=15.909 E(BOND)=1754.345 E(ANGL)=944.505 |
| E(DIHE)=3926.838 E(IMPR)=238.243 E(VDW )=2864.101 E(ELEC)=-41181.456 |
| E(HARM)=0.000 E(CDIH)=8.048 E(NCS )=0.000 E(NOE )=58.539 |
| 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 200 steps -----------------------
| E(kin)+E(total)=195.831 E(kin)=45.266 temperature=1.653 |
| Etotal =157.144 grad(E)=0.310 E(BOND)=28.097 E(ANGL)=24.663 |
| E(DIHE)=5.284 E(IMPR)=10.025 E(VDW )=97.275 E(ELEC)=195.515 |
| E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.549 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : -0.01068 0.02765 -0.01201
ang. mom. [amu A/ps] :-119814.60515-135187.19195 50208.36315
kin. ener. [Kcal/mol] : 0.56147
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-29406.342 E(kin)=2080.015 temperature=75.956 |
| Etotal =-31486.357 grad(E)=15.659 E(BOND)=1760.513 E(ANGL)=927.988 |
| E(DIHE)=3926.300 E(IMPR)=232.920 E(VDW )=2887.361 E(ELEC)=-41277.960 |
| E(HARM)=0.000 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=48.722 |
| 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 1201459 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-30123.969 E(kin)=2102.285 temperature=76.769 |
| Etotal =-32226.254 grad(E)=13.575 E(BOND)=1633.706 E(ANGL)=782.011 |
| E(DIHE)=3910.429 E(IMPR)=213.502 E(VDW )=2920.732 E(ELEC)=-41744.555 |
| E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=52.356 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-29868.009 E(kin)=2141.150 temperature=78.188 |
| Etotal =-32009.159 grad(E)=14.141 E(BOND)=1618.634 E(ANGL)=827.687 |
| E(DIHE)=3913.696 E(IMPR)=211.553 E(VDW )=2842.933 E(ELEC)=-41486.761 |
| E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=55.886 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=225.310 E(kin)=52.218 temperature=1.907 |
| Etotal =186.177 grad(E)=0.447 E(BOND)=39.692 E(ANGL)=35.787 |
| E(DIHE)=6.059 E(IMPR)=5.458 E(VDW )=39.920 E(ELEC)=137.435 |
| E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=2.677 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1201836 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1203051 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-30250.744 E(kin)=2067.248 temperature=75.490 |
| Etotal =-32317.992 grad(E)=13.254 E(BOND)=1640.720 E(ANGL)=760.850 |
| E(DIHE)=3927.883 E(IMPR)=203.327 E(VDW )=3102.475 E(ELEC)=-42016.361 |
| E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=56.670 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-30200.716 E(kin)=2068.135 temperature=75.522 |
| Etotal =-32268.850 grad(E)=13.626 E(BOND)=1598.544 E(ANGL)=791.622 |
| E(DIHE)=3915.384 E(IMPR)=202.815 E(VDW )=3033.716 E(ELEC)=-41874.153 |
| E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=56.056 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.201 E(kin)=19.417 temperature=0.709 |
| Etotal =32.984 grad(E)=0.239 E(BOND)=30.961 E(ANGL)=17.139 |
| E(DIHE)=5.622 E(IMPR)=5.460 E(VDW )=57.112 E(ELEC)=89.584 |
| E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=2.051 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-30034.362 E(kin)=2104.642 temperature=76.855 |
| Etotal =-32139.005 grad(E)=13.883 E(BOND)=1608.589 E(ANGL)=809.655 |
| E(DIHE)=3914.540 E(IMPR)=207.184 E(VDW )=2938.325 E(ELEC)=-41680.457 |
| E(HARM)=0.000 E(CDIH)=7.189 E(NCS )=0.000 E(NOE )=55.971 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=231.461 E(kin)=53.709 temperature=1.961 |
| Etotal =186.373 grad(E)=0.441 E(BOND)=36.985 E(ANGL)=33.352 |
| E(DIHE)=5.905 E(IMPR)=6.992 E(VDW )=107.365 E(ELEC)=225.777 |
| E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=2.386 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1204051 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1204791 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-30268.243 E(kin)=2058.855 temperature=75.183 |
| Etotal =-32327.098 grad(E)=13.542 E(BOND)=1619.242 E(ANGL)=788.530 |
| E(DIHE)=3910.358 E(IMPR)=214.584 E(VDW )=2993.702 E(ELEC)=-41915.686 |
| E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=54.649 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-30251.119 E(kin)=2056.267 temperature=75.089 |
| Etotal =-32307.386 grad(E)=13.559 E(BOND)=1590.814 E(ANGL)=786.627 |
| E(DIHE)=3919.039 E(IMPR)=204.716 E(VDW )=3069.117 E(ELEC)=-41938.904 |
| E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=53.992 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.107 E(kin)=13.156 temperature=0.480 |
| Etotal =18.325 grad(E)=0.153 E(BOND)=26.566 E(ANGL)=14.347 |
| E(DIHE)=5.124 E(IMPR)=6.328 E(VDW )=31.789 E(ELEC)=37.091 |
| E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=3.119 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-30106.615 E(kin)=2088.517 temperature=76.266 |
| Etotal =-32195.132 grad(E)=13.775 E(BOND)=1602.664 E(ANGL)=801.979 |
| E(DIHE)=3916.040 E(IMPR)=206.361 E(VDW )=2981.922 E(ELEC)=-41766.606 |
| E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=55.311 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=214.937 E(kin)=50.009 temperature=1.826 |
| Etotal =171.956 grad(E)=0.401 E(BOND)=34.891 E(ANGL)=30.464 |
| E(DIHE)=6.042 E(IMPR)=6.877 E(VDW )=108.734 E(ELEC)=222.003 |
| E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=2.813 |
| 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 1205364 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1206049 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1207017 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-30212.254 E(kin)=2022.954 temperature=73.872 |
| Etotal =-32235.209 grad(E)=13.808 E(BOND)=1635.855 E(ANGL)=810.802 |
| E(DIHE)=3896.987 E(IMPR)=216.613 E(VDW )=2965.463 E(ELEC)=-41821.737 |
| E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=55.304 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-30254.885 E(kin)=2046.526 temperature=74.733 |
| Etotal =-32301.411 grad(E)=13.552 E(BOND)=1584.304 E(ANGL)=791.997 |
| E(DIHE)=3906.828 E(IMPR)=205.694 E(VDW )=2953.661 E(ELEC)=-41808.560 |
| E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=58.130 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.736 E(kin)=12.643 temperature=0.462 |
| Etotal =25.648 grad(E)=0.127 E(BOND)=29.640 E(ANGL)=15.064 |
| E(DIHE)=4.409 E(IMPR)=6.379 E(VDW )=24.619 E(ELEC)=45.028 |
| E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=3.312 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-30143.682 E(kin)=2078.019 temperature=75.883 |
| Etotal =-32221.702 grad(E)=13.719 E(BOND)=1598.074 E(ANGL)=799.483 |
| E(DIHE)=3913.737 E(IMPR)=206.194 E(VDW )=2974.857 E(ELEC)=-41777.095 |
| E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=56.016 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=197.080 E(kin)=47.394 temperature=1.731 |
| Etotal =156.394 grad(E)=0.366 E(BOND)=34.582 E(ANGL)=27.775 |
| E(DIHE)=6.939 E(IMPR)=6.762 E(VDW )=95.753 E(ELEC)=194.424 |
| E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=3.188 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.01018 -0.00377 0.00856
ang. mom. [amu A/ps] : -75191.64764 114244.72375 79110.93289
kin. ener. [Kcal/mol] : 0.10490
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-30849.727 E(kin)=1385.482 temperature=50.594 |
| Etotal =-32235.209 grad(E)=13.808 E(BOND)=1635.855 E(ANGL)=810.802 |
| E(DIHE)=3896.987 E(IMPR)=216.613 E(VDW )=2965.463 E(ELEC)=-41821.737 |
| E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=55.304 |
| 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 1207183 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-31643.291 E(kin)=1396.819 temperature=51.008 |
| Etotal =-33040.110 grad(E)=11.264 E(BOND)=1464.850 E(ANGL)=657.675 |
| E(DIHE)=3904.997 E(IMPR)=183.210 E(VDW )=2981.508 E(ELEC)=-42288.138 |
| E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=50.265 |
| 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)=-31347.963 E(kin)=1465.835 temperature=53.528 |
| Etotal =-32813.798 grad(E)=11.739 E(BOND)=1454.311 E(ANGL)=688.572 |
| E(DIHE)=3904.799 E(IMPR)=182.082 E(VDW )=2899.941 E(ELEC)=-42004.821 |
| E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=54.973 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=240.052 E(kin)=52.291 temperature=1.909 |
| Etotal =199.459 grad(E)=0.556 E(BOND)=40.703 E(ANGL)=34.862 |
| E(DIHE)=3.863 E(IMPR)=7.856 E(VDW )=38.546 E(ELEC)=155.137 |
| E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=1.866 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1207931 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-31734.090 E(kin)=1376.349 temperature=50.260 |
| Etotal =-33110.439 grad(E)=10.924 E(BOND)=1478.416 E(ANGL)=634.248 |
| E(DIHE)=3909.934 E(IMPR)=178.316 E(VDW )=3224.268 E(ELEC)=-42593.867 |
| E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=53.044 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-31698.352 E(kin)=1379.357 temperature=50.370 |
| Etotal =-33077.709 grad(E)=11.081 E(BOND)=1430.644 E(ANGL)=640.854 |
| E(DIHE)=3908.526 E(IMPR)=174.672 E(VDW )=3142.757 E(ELEC)=-42433.562 |
| E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=52.162 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.652 E(kin)=18.875 temperature=0.689 |
| Etotal =25.129 grad(E)=0.224 E(BOND)=31.240 E(ANGL)=11.493 |
| E(DIHE)=3.182 E(IMPR)=4.617 E(VDW )=66.012 E(ELEC)=93.424 |
| E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=2.285 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-31523.157 E(kin)=1422.596 temperature=51.949 |
| Etotal =-32945.753 grad(E)=11.410 E(BOND)=1442.478 E(ANGL)=664.713 |
| E(DIHE)=3906.662 E(IMPR)=178.377 E(VDW )=3021.349 E(ELEC)=-42219.191 |
| E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=53.567 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=244.374 E(kin)=58.437 temperature=2.134 |
| Etotal =193.958 grad(E)=0.537 E(BOND)=38.162 E(ANGL)=35.256 |
| E(DIHE)=3.999 E(IMPR)=7.433 E(VDW )=132.897 E(ELEC)=249.705 |
| E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=2.515 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1208691 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1209311 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-31752.871 E(kin)=1396.201 temperature=50.985 |
| Etotal =-33149.072 grad(E)=10.834 E(BOND)=1440.945 E(ANGL)=632.807 |
| E(DIHE)=3901.762 E(IMPR)=179.587 E(VDW )=3103.737 E(ELEC)=-42467.397 |
| E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=53.416 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-31742.733 E(kin)=1372.103 temperature=50.105 |
| Etotal =-33114.836 grad(E)=10.993 E(BOND)=1431.290 E(ANGL)=642.492 |
| E(DIHE)=3903.157 E(IMPR)=170.933 E(VDW )=3200.302 E(ELEC)=-42523.595 |
| E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=54.344 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=4.757 E(kin)=12.903 temperature=0.471 |
| Etotal =13.603 grad(E)=0.125 E(BOND)=29.147 E(ANGL)=10.191 |
| E(DIHE)=4.317 E(IMPR)=4.904 E(VDW )=44.890 E(ELEC)=47.801 |
| E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=1.023 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-31596.349 E(kin)=1405.765 temperature=51.334 |
| Etotal =-33002.114 grad(E)=11.271 E(BOND)=1438.748 E(ANGL)=657.306 |
| E(DIHE)=3905.494 E(IMPR)=175.896 E(VDW )=3081.000 E(ELEC)=-42320.659 |
| E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=53.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=224.798 E(kin)=53.839 temperature=1.966 |
| Etotal =177.467 grad(E)=0.486 E(BOND)=35.804 E(ANGL)=31.193 |
| E(DIHE)=4.428 E(IMPR)=7.560 E(VDW )=139.866 E(ELEC)=250.841 |
| E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=2.168 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1210306 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-31707.814 E(kin)=1345.251 temperature=49.125 |
| Etotal =-33053.065 grad(E)=11.234 E(BOND)=1454.537 E(ANGL)=658.059 |
| E(DIHE)=3911.319 E(IMPR)=172.339 E(VDW )=3106.340 E(ELEC)=-42415.226 |
| E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=53.605 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-31739.999 E(kin)=1362.791 temperature=49.765 |
| Etotal =-33102.790 grad(E)=10.998 E(BOND)=1422.621 E(ANGL)=643.372 |
| E(DIHE)=3905.609 E(IMPR)=172.253 E(VDW )=3061.691 E(ELEC)=-42368.080 |
| E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=53.567 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.832 E(kin)=10.285 temperature=0.376 |
| Etotal =23.336 grad(E)=0.086 E(BOND)=26.474 E(ANGL)=8.177 |
| E(DIHE)=2.540 E(IMPR)=4.616 E(VDW )=21.949 E(ELEC)=39.787 |
| E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=1.771 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-31632.262 E(kin)=1395.021 temperature=50.942 |
| Etotal =-33027.283 grad(E)=11.203 E(BOND)=1434.716 E(ANGL)=653.823 |
| E(DIHE)=3905.522 E(IMPR)=174.985 E(VDW )=3076.173 E(ELEC)=-42332.514 |
| E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=53.761 |
| 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 200 steps -----------------------
| E(kin)+E(total)=204.593 E(kin)=50.465 temperature=1.843 |
| Etotal =160.180 grad(E)=0.439 E(BOND)=34.430 E(ANGL)=27.980 |
| E(DIHE)=4.040 E(IMPR)=7.119 E(VDW )=121.911 E(ELEC)=219.108 |
| E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=2.079 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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 9187
SELRPN: 1413 atoms have been selected out of 9187
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 9187
SELRPN: 1413 atoms have been selected out of 9187
SELRPN: 1413 atoms have been selected out of 9187
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
SELRPN: 9187 atoms have been selected out of 9187
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 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
SELRPN: 15 atoms have been selected out of 9187
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 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
SELRPN: 6 atoms have been selected out of 9187
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 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
SELRPN: 12 atoms have been selected out of 9187
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 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
SELRPN: 8 atoms have been selected out of 9187
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 161 atoms have been selected out of 9187
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
SELRPN: 173 atoms have been selected out of 9187
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9187 atoms have been selected out of 9187
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= 27561
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00074 0.00298 -0.00924
ang. mom. [amu A/ps] : -48199.63589 81029.08387-133663.10293
kin. ener. [Kcal/mol] : 0.05211
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/ps] : 0.00000 0.00000 0.00000
ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000
kin. ener. [Kcal/mol] : 0.00000
--------------- 2-step Verlet initialization ----------------------------------
| E(kin)+E(total)=-32375.097 E(kin)=677.968 temperature=24.757 |
| Etotal =-33053.065 grad(E)=11.234 E(BOND)=1454.537 E(ANGL)=658.059 |
| E(DIHE)=3911.319 E(IMPR)=172.339 E(VDW )=3106.340 E(ELEC)=-42415.226 |
| E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=53.605 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1211066 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-33111.973 E(kin)=711.820 temperature=25.994 |
| Etotal =-33823.792 grad(E)=7.769 E(BOND)=1279.142 E(ANGL)=501.349 |
| E(DIHE)=3894.158 E(IMPR)=146.428 E(VDW )=3127.359 E(ELEC)=-42828.382 |
| E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=50.453 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-32843.328 E(kin)=774.560 temperature=28.285 |
| Etotal =-33617.888 grad(E)=8.487 E(BOND)=1293.213 E(ANGL)=538.983 |
| E(DIHE)=3900.155 E(IMPR)=146.087 E(VDW )=3061.643 E(ELEC)=-42614.677 |
| E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=51.004 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=227.260 E(kin)=50.948 temperature=1.860 |
| Etotal =187.509 grad(E)=0.726 E(BOND)=30.612 E(ANGL)=33.981 |
| E(DIHE)=4.556 E(IMPR)=4.823 E(VDW )=28.825 E(ELEC)=134.983 |
| E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.650 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1211895 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-33196.464 E(kin)=692.059 temperature=25.272 |
| Etotal =-33888.523 grad(E)=7.378 E(BOND)=1287.465 E(ANGL)=481.597 |
| E(DIHE)=3899.847 E(IMPR)=146.070 E(VDW )=3297.390 E(ELEC)=-43058.159 |
| E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=52.119 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-33164.411 E(kin)=694.234 temperature=25.351 |
| Etotal =-33858.645 grad(E)=7.657 E(BOND)=1271.798 E(ANGL)=500.686 |
| E(DIHE)=3896.960 E(IMPR)=141.904 E(VDW )=3257.608 E(ELEC)=-42984.029 |
| E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=51.116 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.426 E(kin)=13.626 temperature=0.498 |
| Etotal =22.933 grad(E)=0.269 E(BOND)=16.254 E(ANGL)=10.624 |
| E(DIHE)=3.371 E(IMPR)=3.913 E(VDW )=51.477 E(ELEC)=68.727 |
| E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=0.794 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-33003.869 E(kin)=734.397 temperature=26.818 |
| Etotal =-33738.267 grad(E)=8.072 E(BOND)=1282.505 E(ANGL)=519.835 |
| E(DIHE)=3898.558 E(IMPR)=143.995 E(VDW )=3159.626 E(ELEC)=-42799.353 |
| E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=51.060 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=227.703 E(kin)=54.806 temperature=2.001 |
| Etotal =179.816 grad(E)=0.687 E(BOND)=26.745 E(ANGL)=31.630 |
| E(DIHE)=4.315 E(IMPR)=4.864 E(VDW )=106.494 E(ELEC)=213.488 |
| E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=1.296 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1212854 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-33190.956 E(kin)=696.121 temperature=25.420 |
| Etotal =-33887.077 grad(E)=7.458 E(BOND)=1276.837 E(ANGL)=502.061 |
| E(DIHE)=3895.181 E(IMPR)=144.333 E(VDW )=3203.626 E(ELEC)=-42961.631 |
| E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=48.261 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-33197.972 E(kin)=684.217 temperature=24.986 |
| Etotal =-33882.189 grad(E)=7.570 E(BOND)=1266.688 E(ANGL)=495.602 |
| E(DIHE)=3898.781 E(IMPR)=140.816 E(VDW )=3263.344 E(ELEC)=-43002.762 |
| E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=49.725 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=2.811 E(kin)=9.715 temperature=0.355 |
| Etotal =10.021 grad(E)=0.153 E(BOND)=17.282 E(ANGL)=5.790 |
| E(DIHE)=1.916 E(IMPR)=2.981 E(VDW )=29.688 E(ELEC)=36.426 |
| E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=0.927 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-33068.570 E(kin)=717.670 temperature=26.207 |
| Etotal =-33786.241 grad(E)=7.905 E(BOND)=1277.233 E(ANGL)=511.757 |
| E(DIHE)=3898.632 E(IMPR)=142.935 E(VDW )=3194.199 E(ELEC)=-42867.156 |
| E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=50.615 |
| 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 150 steps -----------------------
| E(kin)+E(total)=207.221 E(kin)=50.927 temperature=1.860 |
| Etotal =161.840 grad(E)=0.615 E(BOND)=25.140 E(ANGL)=28.436 |
| E(DIHE)=3.694 E(IMPR)=4.581 E(VDW )=101.218 E(ELEC)=200.054 |
| E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=1.343 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1213507 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-33146.249 E(kin)=663.762 temperature=24.239 |
| Etotal =-33810.010 grad(E)=7.957 E(BOND)=1302.832 E(ANGL)=518.878 |
| E(DIHE)=3888.174 E(IMPR)=157.008 E(VDW )=3153.077 E(ELEC)=-42886.860 |
| E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=52.637 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-33177.020 E(kin)=678.728 temperature=24.785 |
| Etotal =-33855.749 grad(E)=7.632 E(BOND)=1265.630 E(ANGL)=507.042 |
| E(DIHE)=3896.499 E(IMPR)=143.119 E(VDW )=3162.141 E(ELEC)=-42884.569 |
| E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=48.897 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.297 E(kin)=7.207 temperature=0.263 |
| Etotal =17.862 grad(E)=0.095 E(BOND)=18.010 E(ANGL)=4.663 |
| E(DIHE)=3.584 E(IMPR)=4.120 E(VDW )=19.660 E(ELEC)=31.391 |
| E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=1.235 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-33095.683 E(kin)=707.935 temperature=25.852 |
| Etotal =-33803.618 grad(E)=7.837 E(BOND)=1274.332 E(ANGL)=510.578 |
| E(DIHE)=3898.099 E(IMPR)=142.981 E(VDW )=3186.184 E(ELEC)=-42871.509 |
| E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=50.186 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=185.621 E(kin)=47.355 temperature=1.729 |
| Etotal =143.631 grad(E)=0.547 E(BOND)=24.091 E(ANGL)=24.821 |
| E(DIHE)=3.781 E(IMPR)=4.470 E(VDW )=89.292 E(ELEC)=174.125 |
| E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=1.512 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.63224 -0.60350 -13.01978
velocity [A/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= 27561
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-33810.010 grad(E)=7.957 E(BOND)=1302.832 E(ANGL)=518.878 |
| E(DIHE)=3888.174 E(IMPR)=157.008 E(VDW )=3153.077 E(ELEC)=-42886.860 |
| E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=52.637 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-33817.892 grad(E)=7.806 E(BOND)=1298.908 E(ANGL)=515.473 |
| E(DIHE)=3888.164 E(IMPR)=156.307 E(VDW )=3152.984 E(ELEC)=-42886.606 |
| E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=52.636 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0000 -----------------------
| Etotal =-33881.971 grad(E)=6.489 E(BOND)=1266.206 E(ANGL)=488.138 |
| E(DIHE)=3888.095 E(IMPR)=150.825 E(VDW )=3152.198 E(ELEC)=-42884.323 |
| E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=52.632 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0002 -----------------------
| Etotal =-34017.941 grad(E)=4.386 E(BOND)=1175.639 E(ANGL)=439.632 |
| E(DIHE)=3888.266 E(IMPR)=145.058 E(VDW )=3149.715 E(ELEC)=-42873.607 |
| E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=52.639 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0002 -----------------------
| Etotal =-34054.846 grad(E)=6.321 E(BOND)=1134.401 E(ANGL)=427.039 |
| E(DIHE)=3888.781 E(IMPR)=161.262 E(VDW )=3146.821 E(ELEC)=-42870.419 |
| E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=52.371 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= -0.0001 -----------------------
| Etotal =-34062.548 grad(E)=4.281 E(BOND)=1143.123 E(ANGL)=429.817 |
| E(DIHE)=3888.575 E(IMPR)=142.420 E(VDW )=3147.595 E(ELEC)=-42871.356 |
| E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=52.446 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0002 -----------------------
| Etotal =-34115.515 grad(E)=2.270 E(BOND)=1119.259 E(ANGL)=415.386 |
| E(DIHE)=3889.033 E(IMPR)=130.981 E(VDW )=3144.478 E(ELEC)=-42871.651 |
| E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=52.080 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0001 -----------------------
| Etotal =-34118.922 grad(E)=2.665 E(BOND)=1117.722 E(ANGL)=413.417 |
| E(DIHE)=3889.240 E(IMPR)=131.903 E(VDW )=3143.603 E(ELEC)=-42871.752 |
| E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=51.967 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0002 -----------------------
| Etotal =-34138.994 grad(E)=2.800 E(BOND)=1110.125 E(ANGL)=408.883 |
| E(DIHE)=3889.921 E(IMPR)=129.649 E(VDW )=3140.841 E(ELEC)=-42874.930 |
| E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=51.636 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =-34139.128 grad(E)=2.582 E(BOND)=1110.438 E(ANGL)=409.060 |
| E(DIHE)=3889.863 E(IMPR)=128.622 E(VDW )=3141.038 E(ELEC)=-42874.691 |
| E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=51.660 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0002 -----------------------
| Etotal =-34163.542 grad(E)=2.127 E(BOND)=1103.171 E(ANGL)=404.810 |
| E(DIHE)=3890.508 E(IMPR)=124.383 E(VDW )=3137.574 E(ELEC)=-42880.137 |
| E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=51.310 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0001 -----------------------
| Etotal =-34165.736 grad(E)=2.796 E(BOND)=1102.544 E(ANGL)=404.299 |
| E(DIHE)=3890.802 E(IMPR)=126.627 E(VDW )=3136.288 E(ELEC)=-42882.326 |
| E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=51.179 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0002 -----------------------
| Etotal =-34190.359 grad(E)=2.802 E(BOND)=1101.211 E(ANGL)=400.310 |
| E(DIHE)=3890.752 E(IMPR)=125.189 E(VDW )=3130.731 E(ELEC)=-42894.037 |
| E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=50.747 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0000 -----------------------
| Etotal =-34190.497 grad(E)=2.601 E(BOND)=1100.886 E(ANGL)=400.332 |
| E(DIHE)=3890.745 E(IMPR)=124.170 E(VDW )=3131.081 E(ELEC)=-42893.227 |
| E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=50.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0002 -----------------------
| Etotal =-34205.707 grad(E)=3.472 E(BOND)=1102.400 E(ANGL)=396.586 |
| E(DIHE)=3890.765 E(IMPR)=129.432 E(VDW )=3126.084 E(ELEC)=-42906.245 |
| E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=50.452 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= -0.0001 -----------------------
| Etotal =-34207.104 grad(E)=2.627 E(BOND)=1101.177 E(ANGL)=396.933 |
| E(DIHE)=3890.746 E(IMPR)=124.943 E(VDW )=3127.129 E(ELEC)=-42903.331 |
| E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=50.519 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0002 -----------------------
| Etotal =-34229.836 grad(E)=1.855 E(BOND)=1103.488 E(ANGL)=393.509 |
| E(DIHE)=3891.212 E(IMPR)=120.166 E(VDW )=3122.986 E(ELEC)=-42916.340 |
| E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=50.251 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0001 -----------------------
| Etotal =-34233.419 grad(E)=2.506 E(BOND)=1107.744 E(ANGL)=393.121 |
| E(DIHE)=3891.547 E(IMPR)=122.099 E(VDW )=3120.866 E(ELEC)=-42923.908 |
| E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=50.115 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0003 -----------------------
| Etotal =-34261.064 grad(E)=2.467 E(BOND)=1109.804 E(ANGL)=390.849 |
| E(DIHE)=3891.810 E(IMPR)=122.762 E(VDW )=3116.264 E(ELEC)=-42947.159 |
| E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=49.666 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0001 -----------------------
| Etotal =-34261.738 grad(E)=2.880 E(BOND)=1111.353 E(ANGL)=391.339 |
| E(DIHE)=3891.878 E(IMPR)=124.927 E(VDW )=3115.594 E(ELEC)=-42951.382 |
| E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=49.594 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0002 -----------------------
| Etotal =-34275.891 grad(E)=3.837 E(BOND)=1120.109 E(ANGL)=393.361 |
| E(DIHE)=3892.313 E(IMPR)=131.218 E(VDW )=3112.061 E(ELEC)=-42978.968 |
| E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=49.079 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= -0.0001 -----------------------
| Etotal =-34280.615 grad(E)=2.372 E(BOND)=1115.228 E(ANGL)=391.741 |
| E(DIHE)=3892.130 E(IMPR)=122.947 E(VDW )=3112.974 E(ELEC)=-42969.802 |
| E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=49.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0002 -----------------------
| Etotal =-34297.876 grad(E)=1.473 E(BOND)=1116.012 E(ANGL)=389.158 |
| E(DIHE)=3892.347 E(IMPR)=120.198 E(VDW )=3111.249 E(ELEC)=-42980.750 |
| E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=48.998 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0001 -----------------------
| Etotal =-34300.269 grad(E)=1.871 E(BOND)=1118.829 E(ANGL)=388.878 |
| E(DIHE)=3892.491 E(IMPR)=121.716 E(VDW )=3110.555 E(ELEC)=-42986.593 |
| E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=48.879 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0003 -----------------------
| Etotal =-34309.832 grad(E)=2.209 E(BOND)=1119.512 E(ANGL)=387.506 |
| E(DIHE)=3892.349 E(IMPR)=121.726 E(VDW )=3109.660 E(ELEC)=-42994.314 |
| E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=48.737 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0000 -----------------------
| Etotal =-34310.312 grad(E)=1.782 E(BOND)=1118.959 E(ANGL)=387.495 |
| E(DIHE)=3892.365 E(IMPR)=120.280 E(VDW )=3109.778 E(ELEC)=-42992.933 |
| E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=48.761 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0002 -----------------------
| Etotal =-34322.006 grad(E)=1.459 E(BOND)=1116.158 E(ANGL)=386.697 |
| E(DIHE)=3892.063 E(IMPR)=118.242 E(VDW )=3109.178 E(ELEC)=-42997.941 |
| E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=48.684 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0001 -----------------------
| Etotal =-34323.038 grad(E)=1.913 E(BOND)=1115.920 E(ANGL)=386.924 |
| E(DIHE)=3891.960 E(IMPR)=119.475 E(VDW )=3109.038 E(ELEC)=-42999.925 |
| E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=48.656 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0003 -----------------------
| Etotal =-34338.347 grad(E)=1.728 E(BOND)=1111.679 E(ANGL)=386.820 |
| E(DIHE)=3891.508 E(IMPR)=117.797 E(VDW )=3108.740 E(ELEC)=-43008.295 |
| E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=48.535 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0001 -----------------------
| Etotal =-34339.003 grad(E)=2.112 E(BOND)=1111.477 E(ANGL)=387.334 |
| E(DIHE)=3891.412 E(IMPR)=119.024 E(VDW )=3108.786 E(ELEC)=-43010.415 |
| E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=48.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0003 -----------------------
| Etotal =-34343.837 grad(E)=3.543 E(BOND)=1109.818 E(ANGL)=388.313 |
| E(DIHE)=3891.004 E(IMPR)=126.574 E(VDW )=3109.667 E(ELEC)=-43022.647 |
| E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=48.362 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= -0.0001 -----------------------
| Etotal =-34348.406 grad(E)=1.900 E(BOND)=1109.429 E(ANGL)=387.308 |
| E(DIHE)=3891.156 E(IMPR)=118.807 E(VDW )=3109.154 E(ELEC)=-43017.633 |
| E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=48.416 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0002 -----------------------
| Etotal =-34358.264 grad(E)=1.103 E(BOND)=1107.629 E(ANGL)=386.310 |
| E(DIHE)=3891.123 E(IMPR)=117.024 E(VDW )=3109.659 E(ELEC)=-43023.457 |
| E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=48.350 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0001 -----------------------
| Etotal =-34359.205 grad(E)=1.348 E(BOND)=1107.864 E(ANGL)=386.444 |
| E(DIHE)=3891.130 E(IMPR)=117.785 E(VDW )=3109.961 E(ELEC)=-43025.888 |
| E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=48.328 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0002 -----------------------
| Etotal =-34366.686 grad(E)=1.125 E(BOND)=1105.250 E(ANGL)=384.936 |
| E(DIHE)=3891.139 E(IMPR)=117.087 E(VDW )=3110.636 E(ELEC)=-43029.048 |
| E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=48.315 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0001 -----------------------
| Etotal =-34367.924 grad(E)=1.611 E(BOND)=1104.527 E(ANGL)=384.579 |
| E(DIHE)=3891.161 E(IMPR)=118.384 E(VDW )=3111.126 E(ELEC)=-43030.947 |
| E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=48.312 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0002 -----------------------
| Etotal =-34375.344 grad(E)=2.089 E(BOND)=1103.599 E(ANGL)=383.483 |
| E(DIHE)=3891.078 E(IMPR)=120.085 E(VDW )=3112.839 E(ELEC)=-43039.462 |
| E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=48.345 |
| 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= 38 ------ stepsize= 0.0000 -----------------------
| Etotal =-34375.513 grad(E)=1.806 E(BOND)=1103.536 E(ANGL)=383.494 |
| E(DIHE)=3891.084 E(IMPR)=119.088 E(VDW )=3112.591 E(ELEC)=-43038.362 |
| E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=48.340 |
| 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= 39 ------ stepsize= 0.0002 -----------------------
| Etotal =-34385.905 grad(E)=1.195 E(BOND)=1103.878 E(ANGL)=383.185 |
| E(DIHE)=3890.879 E(IMPR)=117.454 E(VDW )=3114.517 E(ELEC)=-43048.828 |
| E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=48.398 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-34387.547 grad(E)=1.573 E(BOND)=1105.322 E(ANGL)=383.858 |
| E(DIHE)=3890.789 E(IMPR)=118.556 E(VDW )=3115.818 E(ELEC)=-43054.922 |
| E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=48.441 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 41 ------ stepsize= 0.0003 -----------------------
| Etotal =-34395.115 grad(E)=2.071 E(BOND)=1108.719 E(ANGL)=384.490 |
| E(DIHE)=3890.355 E(IMPR)=120.206 E(VDW )=3119.000 E(ELEC)=-43071.075 |
| E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=48.454 |
| 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= 42 ------ stepsize= 0.0000 -----------------------
| Etotal =-34395.341 grad(E)=1.754 E(BOND)=1107.973 E(ANGL)=384.248 |
| E(DIHE)=3890.413 E(IMPR)=119.097 E(VDW )=3118.500 E(ELEC)=-43068.731 |
| E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=48.450 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 43 ------ stepsize= 0.0002 -----------------------
| Etotal =-34403.405 grad(E)=1.461 E(BOND)=1111.642 E(ANGL)=384.500 |
| E(DIHE)=3890.042 E(IMPR)=118.247 E(VDW )=3121.800 E(ELEC)=-43082.830 |
| E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=48.413 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 44 ------ stepsize= 0.0000 -----------------------
| Etotal =-34403.415 grad(E)=1.512 E(BOND)=1111.844 E(ANGL)=384.548 |
| E(DIHE)=3890.030 E(IMPR)=118.374 E(VDW )=3121.927 E(ELEC)=-43083.335 |
| E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=48.413 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 45 ------ stepsize= 0.0002 -----------------------
| Etotal =-34410.059 grad(E)=1.330 E(BOND)=1112.879 E(ANGL)=383.356 |
| E(DIHE)=3889.903 E(IMPR)=117.709 E(VDW )=3124.904 E(ELEC)=-43091.780 |
| E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=48.363 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 46 ------ stepsize= 0.0000 -----------------------
| Etotal =-34410.137 grad(E)=1.479 E(BOND)=1113.142 E(ANGL)=383.298 |
| E(DIHE)=3889.891 E(IMPR)=118.099 E(VDW )=3125.281 E(ELEC)=-43092.793 |
| E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=48.358 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 47 ------ stepsize= 0.0002 -----------------------
| Etotal =-34417.062 grad(E)=1.216 E(BOND)=1113.284 E(ANGL)=381.553 |
| E(DIHE)=3889.968 E(IMPR)=116.730 E(VDW )=3128.867 E(ELEC)=-43100.216 |
| E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=48.297 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 48 ------ stepsize= 0.0000 -----------------------
| Etotal =-34417.103 grad(E)=1.311 E(BOND)=1113.437 E(ANGL)=381.492 |
| E(DIHE)=3889.977 E(IMPR)=116.898 E(VDW )=3129.179 E(ELEC)=-43100.826 |
| E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=48.293 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 49 ------ stepsize= 0.0002 -----------------------
| Etotal =-34422.951 grad(E)=1.107 E(BOND)=1114.252 E(ANGL)=380.499 |
| E(DIHE)=3889.927 E(IMPR)=116.009 E(VDW )=3132.274 E(ELEC)=-43108.752 |
| E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=48.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =-34422.978 grad(E)=1.184 E(BOND)=1114.403 E(ANGL)=380.483 |
| E(DIHE)=3889.926 E(IMPR)=116.180 E(VDW )=3132.511 E(ELEC)=-43109.331 |
| E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=48.235 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 51 ------ stepsize= 0.0002 -----------------------
| Etotal =-34428.401 grad(E)=1.208 E(BOND)=1114.552 E(ANGL)=380.428 |
| E(DIHE)=3889.663 E(IMPR)=115.775 E(VDW )=3135.444 E(ELEC)=-43117.298 |
| E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=48.230 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 52 ------ stepsize= 0.0000 -----------------------
| Etotal =-34428.498 grad(E)=1.381 E(BOND)=1114.749 E(ANGL)=380.540 |
| E(DIHE)=3889.627 E(IMPR)=116.115 E(VDW )=3135.910 E(ELEC)=-43118.512 |
| E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=48.230 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 53 ------ stepsize= 0.0002 -----------------------
| Etotal =-34433.791 grad(E)=1.319 E(BOND)=1114.022 E(ANGL)=380.840 |
| E(DIHE)=3889.337 E(IMPR)=115.981 E(VDW )=3139.521 E(ELEC)=-43126.533 |
| E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=48.239 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 54 ------ stepsize= 0.0000 -----------------------
| Etotal =-34433.800 grad(E)=1.265 E(BOND)=1114.012 E(ANGL)=380.800 |
| E(DIHE)=3889.347 E(IMPR)=115.845 E(VDW )=3139.373 E(ELEC)=-43126.218 |
| E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=48.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 55 ------ stepsize= 0.0002 -----------------------
| Etotal =-34439.840 grad(E)=0.834 E(BOND)=1111.004 E(ANGL)=379.583 |
| E(DIHE)=3889.160 E(IMPR)=115.343 E(VDW )=3142.444 E(ELEC)=-43130.177 |
| E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=48.227 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 56 ------ stepsize= 0.0001 -----------------------
| Etotal =-34440.727 grad(E)=1.090 E(BOND)=1110.169 E(ANGL)=379.440 |
| E(DIHE)=3889.071 E(IMPR)=116.003 E(VDW )=3144.241 E(ELEC)=-43132.367 |
| E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=48.226 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 57 ------ stepsize= 0.0003 -----------------------
| Etotal =-34444.431 grad(E)=1.502 E(BOND)=1107.659 E(ANGL)=377.651 |
| E(DIHE)=3888.945 E(IMPR)=117.300 E(VDW )=3147.783 E(ELEC)=-43136.581 |
| E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=48.207 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 58 ------ stepsize= -0.0001 -----------------------
| Etotal =-34444.745 grad(E)=1.150 E(BOND)=1107.975 E(ANGL)=377.889 |
| E(DIHE)=3888.965 E(IMPR)=116.323 E(VDW )=3146.986 E(ELEC)=-43135.665 |
| E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=48.209 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 59 ------ stepsize= 0.0002 -----------------------
| Etotal =-34448.519 grad(E)=1.087 E(BOND)=1107.414 E(ANGL)=377.068 |
| E(DIHE)=3888.954 E(IMPR)=115.907 E(VDW )=3149.938 E(ELEC)=-43140.769 |
| E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=48.208 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 60 ------ stepsize= 0.0000 -----------------------
| Etotal =-34448.533 grad(E)=1.023 E(BOND)=1107.390 E(ANGL)=377.080 |
| E(DIHE)=3888.953 E(IMPR)=115.801 E(VDW )=3149.764 E(ELEC)=-43140.478 |
| E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=48.208 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 61 ------ stepsize= 0.0002 -----------------------
| Etotal =-34451.840 grad(E)=1.070 E(BOND)=1108.272 E(ANGL)=377.214 |
| E(DIHE)=3889.001 E(IMPR)=115.662 E(VDW )=3152.098 E(ELEC)=-43146.938 |
| E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=48.209 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 62 ------ stepsize= 0.0000 -----------------------
| Etotal =-34451.875 grad(E)=1.186 E(BOND)=1108.437 E(ANGL)=377.270 |
| E(DIHE)=3889.008 E(IMPR)=115.868 E(VDW )=3152.370 E(ELEC)=-43147.672 |
| E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=48.210 |
| 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= 63 ------ stepsize= 0.0002 -----------------------
| Etotal =-34455.628 grad(E)=0.956 E(BOND)=1110.340 E(ANGL)=377.582 |
| E(DIHE)=3889.143 E(IMPR)=115.439 E(VDW )=3155.108 E(ELEC)=-43155.920 |
| E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=48.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 64 ------ stepsize= 0.0000 -----------------------
| Etotal =-34455.686 grad(E)=1.077 E(BOND)=1110.708 E(ANGL)=377.690 |
| E(DIHE)=3889.165 E(IMPR)=115.662 E(VDW )=3155.504 E(ELEC)=-43157.077 |
| E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=48.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 65 ------ stepsize= 0.0002 -----------------------
| Etotal =-34460.021 grad(E)=0.778 E(BOND)=1111.799 E(ANGL)=376.817 |
| E(DIHE)=3889.384 E(IMPR)=115.034 E(VDW )=3158.186 E(ELEC)=-43163.855 |
| E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=48.179 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 66 ------ stepsize= 0.0001 -----------------------
| Etotal =-34460.746 grad(E)=1.066 E(BOND)=1112.970 E(ANGL)=376.636 |
| E(DIHE)=3889.541 E(IMPR)=115.594 E(VDW )=3159.884 E(ELEC)=-43167.974 |
| E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=48.169 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 67 ------ stepsize= 0.0003 -----------------------
| Etotal =-34463.457 grad(E)=1.678 E(BOND)=1114.075 E(ANGL)=375.047 |
| E(DIHE)=3889.682 E(IMPR)=116.999 E(VDW )=3164.462 E(ELEC)=-43176.510 |
| E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=48.130 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 68 ------ stepsize= -0.0001 -----------------------
| Etotal =-34464.154 grad(E)=1.107 E(BOND)=1113.424 E(ANGL)=375.324 |
| E(DIHE)=3889.628 E(IMPR)=115.614 E(VDW )=3162.998 E(ELEC)=-43173.858 |
| E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=48.140 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 69 ------ stepsize= 0.0002 -----------------------
| Etotal =-34467.333 grad(E)=0.947 E(BOND)=1114.193 E(ANGL)=374.560 |
| E(DIHE)=3889.498 E(IMPR)=115.294 E(VDW )=3166.314 E(ELEC)=-43179.976 |
| E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=48.121 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 70 ------ stepsize= 0.0000 -----------------------
| Etotal =-34467.348 grad(E)=0.885 E(BOND)=1114.096 E(ANGL)=374.577 |
| E(DIHE)=3889.504 E(IMPR)=115.189 E(VDW )=3166.100 E(ELEC)=-43179.591 |
| E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=48.122 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 71 ------ stepsize= 0.0002 -----------------------
| Etotal =-34470.355 grad(E)=0.671 E(BOND)=1114.610 E(ANGL)=374.669 |
| E(DIHE)=3889.414 E(IMPR)=114.765 E(VDW )=3168.300 E(ELEC)=-43184.767 |
| E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=48.129 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 72 ------ stepsize= 0.0002 -----------------------
| Etotal =-34471.224 grad(E)=0.994 E(BOND)=1115.641 E(ANGL)=375.092 |
| E(DIHE)=3889.348 E(IMPR)=115.195 E(VDW )=3170.335 E(ELEC)=-43189.410 |
| E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=48.137 |
| 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= 73 ------ stepsize= 0.0003 -----------------------
| Etotal =-34473.275 grad(E)=1.551 E(BOND)=1117.344 E(ANGL)=375.914 |
| E(DIHE)=3889.126 E(IMPR)=116.509 E(VDW )=3174.859 E(ELEC)=-43199.529 |
| E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=48.140 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 74 ------ stepsize= -0.0001 -----------------------
| Etotal =-34473.860 grad(E)=1.006 E(BOND)=1116.597 E(ANGL)=375.516 |
| E(DIHE)=3889.192 E(IMPR)=115.229 E(VDW )=3173.384 E(ELEC)=-43196.296 |
| E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=48.138 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 75 ------ stepsize= 0.0002 -----------------------
| Etotal =-34476.825 grad(E)=0.821 E(BOND)=1116.597 E(ANGL)=375.368 |
| E(DIHE)=3888.849 E(IMPR)=115.025 E(VDW )=3176.664 E(ELEC)=-43201.916 |
| E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=48.118 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 76 ------ stepsize= 0.0000 -----------------------
| Etotal =-34476.872 grad(E)=0.928 E(BOND)=1116.694 E(ANGL)=375.406 |
| E(DIHE)=3888.803 E(IMPR)=115.195 E(VDW )=3177.142 E(ELEC)=-43202.716 |
| E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=48.116 |
| 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= 77 ------ stepsize= 0.0002 -----------------------
| Etotal =-34479.289 grad(E)=0.987 E(BOND)=1115.326 E(ANGL)=374.661 |
| E(DIHE)=3888.671 E(IMPR)=115.218 E(VDW )=3180.520 E(ELEC)=-43206.320 |
| E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=48.076 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 78 ------ stepsize= 0.0000 -----------------------
| Etotal =-34479.296 grad(E)=0.933 E(BOND)=1115.374 E(ANGL)=374.684 |
| E(DIHE)=3888.677 E(IMPR)=115.125 E(VDW )=3180.337 E(ELEC)=-43206.128 |
| E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=48.078 |
| 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= 79 ------ stepsize= 0.0002 -----------------------
| Etotal =-34482.317 grad(E)=0.652 E(BOND)=1113.466 E(ANGL)=373.943 |
| E(DIHE)=3888.855 E(IMPR)=114.635 E(VDW )=3183.691 E(ELEC)=-43209.445 |
| E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=48.022 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 80 ------ stepsize= 0.0001 -----------------------
| Etotal =-34482.511 grad(E)=0.809 E(BOND)=1113.061 E(ANGL)=373.848 |
| E(DIHE)=3888.920 E(IMPR)=114.851 E(VDW )=3184.807 E(ELEC)=-43210.519 |
| E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=48.005 |
| 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= 81 ------ stepsize= 0.0003 -----------------------
| Etotal =-34485.408 grad(E)=0.652 E(BOND)=1112.470 E(ANGL)=374.142 |
| E(DIHE)=3888.784 E(IMPR)=114.622 E(VDW )=3188.453 E(ELEC)=-43216.226 |
| E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=47.935 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 82 ------ stepsize= 0.0001 -----------------------
| Etotal =-34485.529 grad(E)=0.790 E(BOND)=1112.496 E(ANGL)=374.330 |
| E(DIHE)=3888.756 E(IMPR)=114.842 E(VDW )=3189.381 E(ELEC)=-43217.648 |
| E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=47.919 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 83 ------ stepsize= 0.0003 -----------------------
| Etotal =-34487.614 grad(E)=1.178 E(BOND)=1113.349 E(ANGL)=375.309 |
| E(DIHE)=3888.596 E(IMPR)=115.259 E(VDW )=3193.820 E(ELEC)=-43226.190 |
| E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=47.839 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 84 ------ stepsize= -0.0001 -----------------------
| Etotal =-34487.786 grad(E)=0.907 E(BOND)=1113.034 E(ANGL)=375.008 |
| E(DIHE)=3888.627 E(IMPR)=114.793 E(VDW )=3192.848 E(ELEC)=-43224.349 |
| E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=47.855 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 85 ------ stepsize= 0.0002 -----------------------
| Etotal =-34489.952 grad(E)=0.832 E(BOND)=1113.718 E(ANGL)=375.307 |
| E(DIHE)=3888.472 E(IMPR)=114.502 E(VDW )=3196.497 E(ELEC)=-43230.656 |
| E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=47.791 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 86 ------ stepsize= 0.0000 -----------------------
| Etotal =-34489.955 grad(E)=0.799 E(BOND)=1113.673 E(ANGL)=375.284 |
| E(DIHE)=3888.478 E(IMPR)=114.459 E(VDW )=3196.354 E(ELEC)=-43230.413 |
| E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=47.794 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 87 ------ stepsize= 0.0002 -----------------------
| Etotal =-34492.253 grad(E)=0.610 E(BOND)=1113.615 E(ANGL)=374.456 |
| E(DIHE)=3888.400 E(IMPR)=114.105 E(VDW )=3199.260 E(ELEC)=-43234.253 |
| E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=47.743 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 88 ------ stepsize= 0.0001 -----------------------
| Etotal =-34492.610 grad(E)=0.845 E(BOND)=1113.836 E(ANGL)=374.155 |
| E(DIHE)=3888.362 E(IMPR)=114.387 E(VDW )=3200.969 E(ELEC)=-43236.467 |
| E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=47.716 |
| 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= 89 ------ stepsize= 0.0003 -----------------------
| Etotal =-34494.414 grad(E)=1.192 E(BOND)=1114.614 E(ANGL)=373.018 |
| E(DIHE)=3888.190 E(IMPR)=115.053 E(VDW )=3205.745 E(ELEC)=-43243.171 |
| E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=47.658 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 90 ------ stepsize= -0.0001 -----------------------
| Etotal =-34494.620 grad(E)=0.879 E(BOND)=1114.309 E(ANGL)=373.221 |
| E(DIHE)=3888.228 E(IMPR)=114.463 E(VDW )=3204.572 E(ELEC)=-43241.548 |
| E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=47.671 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 91 ------ stepsize= 0.0002 -----------------------
| Etotal =-34496.839 grad(E)=0.728 E(BOND)=1115.654 E(ANGL)=372.761 |
| E(DIHE)=3888.031 E(IMPR)=114.320 E(VDW )=3208.215 E(ELEC)=-43248.013 |
| E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=47.642 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 92 ------ stepsize= 0.0000 -----------------------
| Etotal =-34496.863 grad(E)=0.805 E(BOND)=1115.865 E(ANGL)=372.742 |
| E(DIHE)=3888.010 E(IMPR)=114.433 E(VDW )=3208.641 E(ELEC)=-43248.757 |
| E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=47.639 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 93 ------ stepsize= 0.0002 -----------------------
| Etotal =-34498.682 grad(E)=0.832 E(BOND)=1117.587 E(ANGL)=373.038 |
| E(DIHE)=3887.981 E(IMPR)=114.448 E(VDW )=3212.025 E(ELEC)=-43255.999 |
| E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=47.628 |
| 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= 94 ------ stepsize= 0.0000 -----------------------
| Etotal =-34498.684 grad(E)=0.806 E(BOND)=1117.522 E(ANGL)=373.021 |
| E(DIHE)=3887.982 E(IMPR)=114.409 E(VDW )=3211.916 E(ELEC)=-43255.770 |
| E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=47.628 |
| 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= 95 ------ stepsize= 0.0002 -----------------------
| Etotal =-34500.914 grad(E)=0.574 E(BOND)=1118.560 E(ANGL)=373.460 |
| E(DIHE)=3888.071 E(IMPR)=113.767 E(VDW )=3215.255 E(ELEC)=-43262.288 |
| E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=47.640 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 96 ------ stepsize= 0.0001 -----------------------
| Etotal =-34501.031 grad(E)=0.702 E(BOND)=1119.010 E(ANGL)=373.679 |
| E(DIHE)=3888.100 E(IMPR)=113.829 E(VDW )=3216.234 E(ELEC)=-43264.165 |
| E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=47.644 |
| 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= 97 ------ stepsize= 0.0003 -----------------------
| Etotal =-34503.241 grad(E)=0.640 E(BOND)=1118.103 E(ANGL)=373.221 |
| E(DIHE)=3888.024 E(IMPR)=113.562 E(VDW )=3219.472 E(ELEC)=-43267.891 |
| E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=47.697 |
| 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= 98 ------ stepsize= 0.0001 -----------------------
| Etotal =-34503.377 grad(E)=0.813 E(BOND)=1117.976 E(ANGL)=373.182 |
| E(DIHE)=3888.005 E(IMPR)=113.738 E(VDW )=3220.517 E(ELEC)=-43269.070 |
| E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=47.715 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 99 ------ stepsize= 0.0003 -----------------------
| Etotal =-34504.913 grad(E)=1.145 E(BOND)=1117.007 E(ANGL)=372.737 |
| E(DIHE)=3887.773 E(IMPR)=114.157 E(VDW )=3224.812 E(ELEC)=-43273.766 |
| E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=47.820 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= -0.0001 -----------------------
| Etotal =-34505.121 grad(E)=0.825 E(BOND)=1117.155 E(ANGL)=372.776 |
| E(DIHE)=3887.830 E(IMPR)=113.648 E(VDW )=3223.697 E(ELEC)=-43272.565 |
| E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=47.792 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 101 ------ stepsize= 0.0002 -----------------------
| Etotal =-34507.235 grad(E)=0.632 E(BOND)=1116.448 E(ANGL)=372.623 |
| E(DIHE)=3887.723 E(IMPR)=113.440 E(VDW )=3226.865 E(ELEC)=-43276.766 |
| E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=47.880 |
| 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= 102 ------ stepsize= 0.0001 -----------------------
| Etotal =-34507.335 grad(E)=0.771 E(BOND)=1116.374 E(ANGL)=372.655 |
| E(DIHE)=3887.699 E(IMPR)=113.638 E(VDW )=3227.732 E(ELEC)=-43277.894 |
| E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=47.904 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 103 ------ stepsize= 0.0002 -----------------------
| Etotal =-34508.998 grad(E)=0.886 E(BOND)=1116.255 E(ANGL)=373.270 |
| E(DIHE)=3887.669 E(IMPR)=113.696 E(VDW )=3231.388 E(ELEC)=-43283.853 |
| E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=47.984 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 104 ------ stepsize= 0.0000 -----------------------
| Etotal =-34509.031 grad(E)=0.772 E(BOND)=1116.224 E(ANGL)=373.163 |
| E(DIHE)=3887.671 E(IMPR)=113.540 E(VDW )=3230.935 E(ELEC)=-43283.125 |
| E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=47.974 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 105 ------ stepsize= 0.0002 -----------------------
| Etotal =-34510.777 grad(E)=0.654 E(BOND)=1116.249 E(ANGL)=373.821 |
| E(DIHE)=3887.518 E(IMPR)=113.525 E(VDW )=3234.188 E(ELEC)=-43288.678 |
| E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=48.023 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 106 ------ stepsize= 0.0000 -----------------------
| Etotal =-34510.778 grad(E)=0.673 E(BOND)=1116.262 E(ANGL)=373.848 |
| E(DIHE)=3887.514 E(IMPR)=113.555 E(VDW )=3234.287 E(ELEC)=-43288.846 |
| E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=48.025 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 107 ------ stepsize= 0.0002 -----------------------
| Etotal =-34512.409 grad(E)=0.592 E(BOND)=1115.677 E(ANGL)=373.493 |
| E(DIHE)=3887.506 E(IMPR)=113.542 E(VDW )=3236.824 E(ELEC)=-43292.048 |
| E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=48.064 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 108 ------ stepsize= 0.0001 -----------------------
| Etotal =-34512.497 grad(E)=0.740 E(BOND)=1115.602 E(ANGL)=373.453 |
| E(DIHE)=3887.507 E(IMPR)=113.745 E(VDW )=3237.578 E(ELEC)=-43292.985 |
| E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=48.076 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 109 ------ stepsize= 0.0002 -----------------------
| Etotal =-34514.032 grad(E)=0.760 E(BOND)=1115.355 E(ANGL)=372.520 |
| E(DIHE)=3887.707 E(IMPR)=113.761 E(VDW )=3240.738 E(ELEC)=-43296.733 |
| E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=48.118 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 110 ------ stepsize= 0.0000 -----------------------
| Etotal =-34514.050 grad(E)=0.682 E(BOND)=1115.349 E(ANGL)=372.589 |
| E(DIHE)=3887.687 E(IMPR)=113.651 E(VDW )=3240.429 E(ELEC)=-43296.371 |
| E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=48.114 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 111 ------ stepsize= 0.0002 -----------------------
| Etotal =-34515.925 grad(E)=0.469 E(BOND)=1115.678 E(ANGL)=371.692 |
| E(DIHE)=3887.785 E(IMPR)=113.298 E(VDW )=3242.821 E(ELEC)=-43299.879 |
| E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=48.137 |
| 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= 112 ------ stepsize= 0.0001 -----------------------
| Etotal =-34516.324 grad(E)=0.641 E(BOND)=1116.256 E(ANGL)=371.245 |
| E(DIHE)=3887.868 E(IMPR)=113.377 E(VDW )=3244.573 E(ELEC)=-43302.397 |
| E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=48.156 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 113 ------ stepsize= 0.0004 -----------------------
| Etotal =-34518.266 grad(E)=0.759 E(BOND)=1118.007 E(ANGL)=371.052 |
| E(DIHE)=3888.051 E(IMPR)=113.479 E(VDW )=3248.469 E(ELEC)=-43310.217 |
| E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=48.195 |
| 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= 114 ------ stepsize= 0.0000 -----------------------
| Etotal =-34518.268 grad(E)=0.735 E(BOND)=1117.935 E(ANGL)=371.046 |
| E(DIHE)=3888.045 E(IMPR)=113.446 E(VDW )=3248.346 E(ELEC)=-43309.973 |
| E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=48.194 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 115 ------ stepsize= 0.0003 -----------------------
| Etotal =-34519.320 grad(E)=1.072 E(BOND)=1119.641 E(ANGL)=371.300 |
| E(DIHE)=3888.309 E(IMPR)=113.855 E(VDW )=3252.087 E(ELEC)=-43317.437 |
| E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=48.228 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 116 ------ stepsize= -0.0001 -----------------------
| Etotal =-34519.601 grad(E)=0.698 E(BOND)=1119.004 E(ANGL)=371.151 |
| E(DIHE)=3888.222 E(IMPR)=113.307 E(VDW )=3250.901 E(ELEC)=-43315.095 |
| E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=48.216 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 117 ------ stepsize= 0.0002 -----------------------
| Etotal =-34521.214 grad(E)=0.500 E(BOND)=1119.263 E(ANGL)=370.811 |
| E(DIHE)=3888.429 E(IMPR)=113.087 E(VDW )=3253.100 E(ELEC)=-43318.744 |
| E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=48.227 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1215174 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 118 ------ stepsize= 0.0001 -----------------------
| Etotal =-34521.425 grad(E)=0.667 E(BOND)=1119.564 E(ANGL)=370.741 |
| E(DIHE)=3888.542 E(IMPR)=113.282 E(VDW )=3254.248 E(ELEC)=-43320.615 |
| E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=48.233 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 119 ------ stepsize= 0.0003 -----------------------
| Etotal =-34522.877 grad(E)=0.813 E(BOND)=1119.487 E(ANGL)=370.022 |
| E(DIHE)=3888.599 E(IMPR)=113.320 E(VDW )=3257.403 E(ELEC)=-43324.507 |
| E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=48.216 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 120 ------ stepsize= 0.0000 -----------------------
| Etotal =-34522.902 grad(E)=0.716 E(BOND)=1119.455 E(ANGL)=370.079 |
| E(DIHE)=3888.592 E(IMPR)=113.199 E(VDW )=3257.038 E(ELEC)=-43324.064 |
| E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=48.217 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 121 ------ stepsize= 0.0002 -----------------------
| Etotal =-34524.272 grad(E)=0.724 E(BOND)=1119.441 E(ANGL)=369.668 |
| E(DIHE)=3888.560 E(IMPR)=113.166 E(VDW )=3259.958 E(ELEC)=-43327.856 |
| E(HARM)=0.000 E(CDIH)=4.619 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 |
-------------------------------------------------------------------------------
--------------- cycle= 122 ------ stepsize= 0.0000 -----------------------
| Etotal =-34524.279 grad(E)=0.673 E(BOND)=1119.421 E(ANGL)=369.683 |
| E(DIHE)=3888.562 E(IMPR)=113.106 E(VDW )=3259.760 E(ELEC)=-43327.603 |
| E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=48.175 |
| 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= 123 ------ stepsize= 0.0002 -----------------------
| Etotal =-34525.714 grad(E)=0.585 E(BOND)=1119.460 E(ANGL)=369.746 |
| E(DIHE)=3888.689 E(IMPR)=113.028 E(VDW )=3262.266 E(ELEC)=-43331.651 |
| E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=48.128 |
| 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= 124 ------ stepsize= 0.0000 -----------------------
| Etotal =-34525.761 grad(E)=0.697 E(BOND)=1119.526 E(ANGL)=369.798 |
| E(DIHE)=3888.718 E(IMPR)=113.166 E(VDW )=3262.814 E(ELEC)=-43332.526 |
| E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=48.118 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 125 ------ stepsize= 0.0002 -----------------------
| Etotal =-34527.267 grad(E)=0.657 E(BOND)=1119.541 E(ANGL)=370.277 |
| E(DIHE)=3888.899 E(IMPR)=113.304 E(VDW )=3265.865 E(ELEC)=-43337.781 |
| E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=48.074 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 126 ------ stepsize= 0.0000 -----------------------
| Etotal =-34527.267 grad(E)=0.667 E(BOND)=1119.546 E(ANGL)=370.288 |
| E(DIHE)=3888.903 E(IMPR)=113.321 E(VDW )=3265.916 E(ELEC)=-43337.867 |
| E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=48.074 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 127 ------ stepsize= 0.0002 -----------------------
| Etotal =-34528.976 grad(E)=0.476 E(BOND)=1118.992 E(ANGL)=370.327 |
| E(DIHE)=3888.924 E(IMPR)=113.267 E(VDW )=3268.675 E(ELEC)=-43341.718 |
| E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=48.045 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 128 ------ stepsize= 0.0001 -----------------------
| Etotal =-34529.079 grad(E)=0.590 E(BOND)=1118.941 E(ANGL)=370.417 |
| E(DIHE)=3888.935 E(IMPR)=113.452 E(VDW )=3269.550 E(ELEC)=-43342.917 |
| E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=48.037 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 129 ------ stepsize= 0.0003 -----------------------
| Etotal =-34530.567 grad(E)=0.600 E(BOND)=1117.760 E(ANGL)=369.666 |
| E(DIHE)=3888.873 E(IMPR)=113.648 E(VDW )=3272.315 E(ELEC)=-43345.420 |
| E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=47.995 |
| 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= 130 ------ stepsize= 0.0000 -----------------------
| Etotal =-34530.571 grad(E)=0.632 E(BOND)=1117.716 E(ANGL)=369.640 |
| E(DIHE)=3888.870 E(IMPR)=113.697 E(VDW )=3272.469 E(ELEC)=-43345.557 |
| E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=47.992 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 131 ------ stepsize= 0.0003 -----------------------
| Etotal =-34531.368 grad(E)=0.963 E(BOND)=1117.186 E(ANGL)=369.254 |
| E(DIHE)=3888.945 E(IMPR)=114.090 E(VDW )=3275.459 E(ELEC)=-43348.881 |
| E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=47.956 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 132 ------ stepsize= -0.0001 -----------------------
| Etotal =-34531.589 grad(E)=0.625 E(BOND)=1117.272 E(ANGL)=369.326 |
| E(DIHE)=3888.919 E(IMPR)=113.639 E(VDW )=3274.501 E(ELEC)=-43347.828 |
| E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=47.967 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 133 ------ stepsize= 0.0002 -----------------------
| Etotal =-34532.833 grad(E)=0.511 E(BOND)=1117.649 E(ANGL)=369.497 |
| E(DIHE)=3888.931 E(IMPR)=113.508 E(VDW )=3276.492 E(ELEC)=-43351.389 |
| E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=47.953 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 134 ------ stepsize= 0.0001 -----------------------
| Etotal =-34532.919 grad(E)=0.651 E(BOND)=1117.860 E(ANGL)=369.610 |
| E(DIHE)=3888.937 E(IMPR)=113.646 E(VDW )=3277.174 E(ELEC)=-43352.594 |
| E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=47.949 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 135 ------ stepsize= 0.0002 -----------------------
| Etotal =-34534.021 grad(E)=0.739 E(BOND)=1119.297 E(ANGL)=370.272 |
| E(DIHE)=3888.819 E(IMPR)=113.770 E(VDW )=3279.888 E(ELEC)=-43358.459 |
| E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=47.959 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 136 ------ stepsize= 0.0000 -----------------------
| Etotal =-34534.054 grad(E)=0.624 E(BOND)=1119.052 E(ANGL)=370.151 |
| E(DIHE)=3888.835 E(IMPR)=113.624 E(VDW )=3279.488 E(ELEC)=-43357.603 |
| E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=47.957 |
| 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= 137 ------ stepsize= 0.0002 -----------------------
| Etotal =-34535.398 grad(E)=0.475 E(BOND)=1119.901 E(ANGL)=370.308 |
| E(DIHE)=3888.876 E(IMPR)=113.203 E(VDW )=3281.606 E(ELEC)=-43361.776 |
| E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=47.995 |
| 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= 138 ------ stepsize= 0.0001 -----------------------
| Etotal =-34535.517 grad(E)=0.617 E(BOND)=1120.352 E(ANGL)=370.443 |
| E(DIHE)=3888.897 E(IMPR)=113.246 E(VDW )=3282.460 E(ELEC)=-43363.437 |
| E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=48.011 |
| 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= 139 ------ stepsize= 0.0003 -----------------------
| Etotal =-34536.644 grad(E)=0.787 E(BOND)=1120.786 E(ANGL)=369.951 |
| E(DIHE)=3888.984 E(IMPR)=113.201 E(VDW )=3285.450 E(ELEC)=-43367.695 |
| E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=48.084 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 140 ------ stepsize= 0.0000 -----------------------
| Etotal =-34536.696 grad(E)=0.642 E(BOND)=1120.660 E(ANGL)=370.005 |
| E(DIHE)=3888.967 E(IMPR)=113.055 E(VDW )=3284.927 E(ELEC)=-43366.959 |
| E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=48.071 |
| 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= 141 ------ stepsize= 0.0002 -----------------------
| Etotal =-34537.883 grad(E)=0.569 E(BOND)=1120.662 E(ANGL)=369.368 |
| E(DIHE)=3888.895 E(IMPR)=113.147 E(VDW )=3287.448 E(ELEC)=-43370.086 |
| E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=48.131 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 142 ------ stepsize= 0.0000 -----------------------
| Etotal =-34537.883 grad(E)=0.572 E(BOND)=1120.664 E(ANGL)=369.365 |
| E(DIHE)=3888.895 E(IMPR)=113.152 E(VDW )=3287.465 E(ELEC)=-43370.106 |
| E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=48.131 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 143 ------ stepsize= 0.0002 -----------------------
| Etotal =-34539.149 grad(E)=0.404 E(BOND)=1120.850 E(ANGL)=369.202 |
| E(DIHE)=3888.868 E(IMPR)=113.032 E(VDW )=3289.437 E(ELEC)=-43373.178 |
| E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=48.174 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 144 ------ stepsize= 0.0001 -----------------------
| Etotal =-34539.315 grad(E)=0.537 E(BOND)=1121.093 E(ANGL)=369.207 |
| E(DIHE)=3888.861 E(IMPR)=113.192 E(VDW )=3290.469 E(ELEC)=-43374.762 |
| E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=48.198 |
| 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= 145 ------ stepsize= 0.0003 -----------------------
| Etotal =-34540.530 grad(E)=0.663 E(BOND)=1121.909 E(ANGL)=369.717 |
| E(DIHE)=3888.806 E(IMPR)=113.225 E(VDW )=3293.022 E(ELEC)=-43379.950 |
| E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=48.270 |
| 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= 146 ------ stepsize= 0.0000 -----------------------
| Etotal =-34540.532 grad(E)=0.640 E(BOND)=1121.869 E(ANGL)=369.692 |
| E(DIHE)=3888.808 E(IMPR)=113.202 E(VDW )=3292.932 E(ELEC)=-43379.769 |
| E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=48.268 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 147 ------ stepsize= 0.0002 -----------------------
| Etotal =-34541.383 grad(E)=0.759 E(BOND)=1122.302 E(ANGL)=369.970 |
| E(DIHE)=3888.734 E(IMPR)=113.284 E(VDW )=3295.398 E(ELEC)=-43383.953 |
| E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=48.326 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 148 ------ stepsize= 0.0000 -----------------------
| Etotal =-34541.467 grad(E)=0.565 E(BOND)=1122.151 E(ANGL)=369.876 |
| E(DIHE)=3888.749 E(IMPR)=113.075 E(VDW )=3294.824 E(ELEC)=-43382.988 |
| E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=48.313 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 149 ------ stepsize= 0.0002 -----------------------
| Etotal =-34542.478 grad(E)=0.434 E(BOND)=1121.595 E(ANGL)=369.542 |
| E(DIHE)=3888.719 E(IMPR)=112.960 E(VDW )=3296.261 E(ELEC)=-43384.411 |
| E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=48.323 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0001 -----------------------
| Etotal =-34542.656 grad(E)=0.611 E(BOND)=1121.362 E(ANGL)=369.413 |
| E(DIHE)=3888.704 E(IMPR)=113.124 E(VDW )=3297.178 E(ELEC)=-43385.306 |
| E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=48.330 |
| 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= 151 ------ stepsize= 0.0002 -----------------------
| Etotal =-34543.619 grad(E)=0.652 E(BOND)=1120.456 E(ANGL)=369.093 |
| E(DIHE)=3888.682 E(IMPR)=113.016 E(VDW )=3299.432 E(ELEC)=-43387.112 |
| E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=48.315 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 152 ------ stepsize= 0.0000 -----------------------
| Etotal =-34543.655 grad(E)=0.539 E(BOND)=1120.565 E(ANGL)=369.118 |
| E(DIHE)=3888.684 E(IMPR)=112.913 E(VDW )=3299.070 E(ELEC)=-43386.826 |
| E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=48.317 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 153 ------ stepsize= 0.0002 -----------------------
| Etotal =-34544.713 grad(E)=0.396 E(BOND)=1120.188 E(ANGL)=369.117 |
| E(DIHE)=3888.693 E(IMPR)=112.661 E(VDW )=3300.395 E(ELEC)=-43388.549 |
| E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=48.293 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 154 ------ stepsize= 0.0001 -----------------------
| Etotal =-34544.867 grad(E)=0.537 E(BOND)=1120.109 E(ANGL)=369.197 |
| E(DIHE)=3888.702 E(IMPR)=112.722 E(VDW )=3301.134 E(ELEC)=-43389.495 |
| E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=48.281 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 155 ------ stepsize= 0.0003 -----------------------
| Etotal =-34545.700 grad(E)=0.759 E(BOND)=1120.929 E(ANGL)=369.673 |
| E(DIHE)=3888.534 E(IMPR)=112.992 E(VDW )=3303.203 E(ELEC)=-43393.795 |
| E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=48.221 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 156 ------ stepsize= -0.0001 -----------------------
| Etotal =-34545.785 grad(E)=0.568 E(BOND)=1120.681 E(ANGL)=369.525 |
| E(DIHE)=3888.572 E(IMPR)=112.754 E(VDW )=3302.716 E(ELEC)=-43392.794 |
| E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=48.235 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 157 ------ stepsize= 0.0002 -----------------------
| Etotal =-34546.746 grad(E)=0.483 E(BOND)=1121.369 E(ANGL)=369.695 |
| E(DIHE)=3888.443 E(IMPR)=112.808 E(VDW )=3304.334 E(ELEC)=-43396.135 |
| E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=48.180 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 158 ------ stepsize= 0.0000 -----------------------
| Etotal =-34546.747 grad(E)=0.505 E(BOND)=1121.412 E(ANGL)=369.710 |
| E(DIHE)=3888.438 E(IMPR)=112.836 E(VDW )=3304.411 E(ELEC)=-43396.293 |
| E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=48.178 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 159 ------ stepsize= 0.0002 -----------------------
| Etotal =-34547.758 grad(E)=0.364 E(BOND)=1121.537 E(ANGL)=369.630 |
| E(DIHE)=3888.517 E(IMPR)=112.488 E(VDW )=3305.673 E(ELEC)=-43398.253 |
| E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=48.135 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 160 ------ stepsize= 0.0001 -----------------------
| Etotal =-34547.885 grad(E)=0.484 E(BOND)=1121.710 E(ANGL)=369.662 |
| E(DIHE)=3888.561 E(IMPR)=112.490 E(VDW )=3306.316 E(ELEC)=-43399.234 |
| E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=48.115 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 161 ------ stepsize= 0.0003 -----------------------
| Etotal =-34548.878 grad(E)=0.597 E(BOND)=1121.366 E(ANGL)=369.429 |
| E(DIHE)=3888.535 E(IMPR)=112.457 E(VDW )=3307.901 E(ELEC)=-43401.082 |
| E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=48.080 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 162 ------ stepsize= 0.0000 -----------------------
| Etotal =-34548.881 grad(E)=0.568 E(BOND)=1121.370 E(ANGL)=369.432 |
| E(DIHE)=3888.536 E(IMPR)=112.432 E(VDW )=3307.824 E(ELEC)=-43400.993 |
| E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=48.081 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 163 ------ stepsize= 0.0002 -----------------------
| Etotal =-34549.670 grad(E)=0.630 E(BOND)=1121.570 E(ANGL)=369.398 |
| E(DIHE)=3888.483 E(IMPR)=112.483 E(VDW )=3309.250 E(ELEC)=-43403.359 |
| E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=48.060 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 164 ------ stepsize= 0.0000 -----------------------
| Etotal =-34549.705 grad(E)=0.512 E(BOND)=1121.503 E(ANGL)=369.383 |
| E(DIHE)=3888.491 E(IMPR)=112.364 E(VDW )=3309.002 E(ELEC)=-43402.954 |
| E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=48.064 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 165 ------ stepsize= 0.0002 -----------------------
| Etotal =-34550.583 grad(E)=0.407 E(BOND)=1122.089 E(ANGL)=369.433 |
| E(DIHE)=3888.608 E(IMPR)=112.247 E(VDW )=3309.879 E(ELEC)=-43405.363 |
| E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=48.053 |
| 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= 166 ------ stepsize= 0.0001 -----------------------
| Etotal =-34550.677 grad(E)=0.542 E(BOND)=1122.429 E(ANGL)=369.507 |
| E(DIHE)=3888.664 E(IMPR)=112.352 E(VDW )=3310.279 E(ELEC)=-43406.444 |
| E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=48.049 |
| 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= 167 ------ stepsize= 0.0002 -----------------------
| Etotal =-34551.436 grad(E)=0.640 E(BOND)=1123.345 E(ANGL)=369.717 |
| E(DIHE)=3888.953 E(IMPR)=112.246 E(VDW )=3311.469 E(ELEC)=-43409.719 |
| E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=48.026 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 168 ------ stepsize= 0.0000 -----------------------
| Etotal =-34551.474 grad(E)=0.516 E(BOND)=1123.147 E(ANGL)=369.658 |
| E(DIHE)=3888.901 E(IMPR)=112.152 E(VDW )=3311.253 E(ELEC)=-43409.133 |
| E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=48.030 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 169 ------ stepsize= 0.0002 -----------------------
| Etotal =-34552.337 grad(E)=0.428 E(BOND)=1123.218 E(ANGL)=369.555 |
| E(DIHE)=3888.959 E(IMPR)=112.105 E(VDW )=3312.037 E(ELEC)=-43410.730 |
| E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=48.002 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 170 ------ stepsize= 0.0000 -----------------------
| Etotal =-34552.372 grad(E)=0.518 E(BOND)=1123.279 E(ANGL)=369.557 |
| E(DIHE)=3888.975 E(IMPR)=112.192 E(VDW )=3312.234 E(ELEC)=-43411.122 |
| E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=47.996 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 171 ------ stepsize= 0.0002 -----------------------
| Etotal =-34553.097 grad(E)=0.629 E(BOND)=1122.841 E(ANGL)=369.092 |
| E(DIHE)=3888.906 E(IMPR)=112.455 E(VDW )=3313.118 E(ELEC)=-43412.000 |
| E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=47.965 |
| 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= 172 ------ stepsize= 0.0000 -----------------------
| Etotal =-34553.125 grad(E)=0.521 E(BOND)=1122.883 E(ANGL)=369.148 |
| E(DIHE)=3888.916 E(IMPR)=112.321 E(VDW )=3312.973 E(ELEC)=-43411.860 |
| E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=47.970 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 173 ------ stepsize= 0.0002 -----------------------
| Etotal =-34554.011 grad(E)=0.391 E(BOND)=1122.246 E(ANGL)=368.630 |
| E(DIHE)=3888.967 E(IMPR)=112.139 E(VDW )=3313.681 E(ELEC)=-43412.174 |
| E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=47.955 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 174 ------ stepsize= 0.0000 -----------------------
| Etotal =-34554.040 grad(E)=0.462 E(BOND)=1122.151 E(ANGL)=368.543 |
| E(DIHE)=3888.980 E(IMPR)=112.187 E(VDW )=3313.836 E(ELEC)=-43412.239 |
| E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=47.953 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 175 ------ stepsize= 0.0002 -----------------------
| Etotal =-34554.961 grad(E)=0.341 E(BOND)=1122.087 E(ANGL)=368.503 |
| E(DIHE)=3888.977 E(IMPR)=111.943 E(VDW )=3314.476 E(ELEC)=-43413.445 |
| E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=47.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 176 ------ stepsize= 0.0001 -----------------------
| Etotal =-34555.045 grad(E)=0.441 E(BOND)=1122.154 E(ANGL)=368.547 |
| E(DIHE)=3888.980 E(IMPR)=111.962 E(VDW )=3314.741 E(ELEC)=-43413.929 |
| E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=47.937 |
| 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= 177 ------ stepsize= 0.0003 -----------------------
| Etotal =-34555.696 grad(E)=0.723 E(BOND)=1122.379 E(ANGL)=368.908 |
| E(DIHE)=3888.850 E(IMPR)=112.249 E(VDW )=3315.558 E(ELEC)=-43416.124 |
| E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=47.952 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 178 ------ stepsize= -0.0001 -----------------------
| Etotal =-34555.756 grad(E)=0.552 E(BOND)=1122.285 E(ANGL)=368.800 |
| E(DIHE)=3888.878 E(IMPR)=112.058 E(VDW )=3315.371 E(ELEC)=-43415.633 |
| E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=47.948 |
| 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= 179 ------ stepsize= 0.0002 -----------------------
| Etotal =-34556.477 grad(E)=0.444 E(BOND)=1122.358 E(ANGL)=369.010 |
| E(DIHE)=3888.786 E(IMPR)=111.986 E(VDW )=3315.925 E(ELEC)=-43417.044 |
| E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=47.980 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 180 ------ stepsize= 0.0000 -----------------------
| Etotal =-34556.477 grad(E)=0.451 E(BOND)=1122.361 E(ANGL)=369.014 |
| E(DIHE)=3888.785 E(IMPR)=111.992 E(VDW )=3315.933 E(ELEC)=-43417.064 |
| E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=47.980 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 181 ------ stepsize= 0.0002 -----------------------
| Etotal =-34557.124 grad(E)=0.366 E(BOND)=1122.082 E(ANGL)=368.796 |
| E(DIHE)=3888.759 E(IMPR)=111.891 E(VDW )=3316.237 E(ELEC)=-43417.436 |
| E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=48.021 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 182 ------ stepsize= 0.0001 -----------------------
| Etotal =-34557.213 grad(E)=0.507 E(BOND)=1121.992 E(ANGL)=368.716 |
| E(DIHE)=3888.747 E(IMPR)=111.988 E(VDW )=3316.403 E(ELEC)=-43417.632 |
| E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=48.043 |
| 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= 183 ------ stepsize= 0.0002 -----------------------
| Etotal =-34557.935 grad(E)=0.440 E(BOND)=1121.839 E(ANGL)=368.337 |
| E(DIHE)=3888.733 E(IMPR)=111.827 E(VDW )=3316.857 E(ELEC)=-43418.195 |
| E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=48.117 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 184 ------ stepsize= 0.0000 -----------------------
| Etotal =-34557.935 grad(E)=0.431 E(BOND)=1121.839 E(ANGL)=368.342 |
| E(DIHE)=3888.733 E(IMPR)=111.822 E(VDW )=3316.849 E(ELEC)=-43418.184 |
| E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=48.115 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 185 ------ stepsize= 0.0002 -----------------------
| Etotal =-34558.641 grad(E)=0.347 E(BOND)=1122.161 E(ANGL)=368.211 |
| E(DIHE)=3888.718 E(IMPR)=111.739 E(VDW )=3317.223 E(ELEC)=-43419.391 |
| E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=48.161 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 186 ------ stepsize= 0.0001 -----------------------
| Etotal =-34558.743 grad(E)=0.482 E(BOND)=1122.417 E(ANGL)=368.188 |
| E(DIHE)=3888.713 E(IMPR)=111.836 E(VDW )=3317.435 E(ELEC)=-43420.052 |
| E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=48.187 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 187 ------ stepsize= 0.0003 -----------------------
| Etotal =-34559.230 grad(E)=0.655 E(BOND)=1123.480 E(ANGL)=368.411 |
| E(DIHE)=3888.673 E(IMPR)=112.062 E(VDW )=3317.901 E(ELEC)=-43422.523 |
| E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=48.248 |
| 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= 188 ------ stepsize= -0.0001 -----------------------
| Etotal =-34559.322 grad(E)=0.449 E(BOND)=1123.139 E(ANGL)=368.321 |
| E(DIHE)=3888.683 E(IMPR)=111.841 E(VDW )=3317.765 E(ELEC)=-43421.822 |
| E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=48.230 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 189 ------ stepsize= 0.0002 -----------------------
| Etotal =-34560.014 grad(E)=0.304 E(BOND)=1123.647 E(ANGL)=368.370 |
| E(DIHE)=3888.620 E(IMPR)=111.837 E(VDW )=3317.907 E(ELEC)=-43423.169 |
| E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=48.262 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 190 ------ stepsize= 0.0001 -----------------------
| Etotal =-34560.133 grad(E)=0.407 E(BOND)=1124.055 E(ANGL)=368.457 |
| E(DIHE)=3888.583 E(IMPR)=111.978 E(VDW )=3318.000 E(ELEC)=-43424.000 |
| E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=48.282 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 191 ------ stepsize= 0.0003 -----------------------
| Etotal =-34560.869 grad(E)=0.420 E(BOND)=1123.940 E(ANGL)=367.985 |
| E(DIHE)=3888.431 E(IMPR)=112.050 E(VDW )=3318.159 E(ELEC)=-43424.274 |
| E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=48.322 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 192 ------ stepsize= 0.0000 -----------------------
| Etotal =-34560.877 grad(E)=0.466 E(BOND)=1123.948 E(ANGL)=367.943 |
| E(DIHE)=3888.414 E(IMPR)=112.098 E(VDW )=3318.178 E(ELEC)=-43424.305 |
| E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=48.326 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 193 ------ stepsize= 0.0002 -----------------------
| Etotal =-34561.411 grad(E)=0.615 E(BOND)=1123.493 E(ANGL)=367.668 |
| E(DIHE)=3888.271 E(IMPR)=112.327 E(VDW )=3318.265 E(ELEC)=-43424.310 |
| E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=48.362 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 194 ------ stepsize= -0.0001 -----------------------
| Etotal =-34561.457 grad(E)=0.468 E(BOND)=1123.564 E(ANGL)=367.710 |
| E(DIHE)=3888.302 E(IMPR)=112.167 E(VDW )=3318.244 E(ELEC)=-43424.310 |
| E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=48.354 |
| 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= 0.0002 -----------------------
| Etotal =-34562.124 grad(E)=0.395 E(BOND)=1123.225 E(ANGL)=367.902 |
| E(DIHE)=3888.247 E(IMPR)=112.160 E(VDW )=3318.232 E(ELEC)=-43424.751 |
| E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=48.376 |
| 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= 196 ------ stepsize= 0.0000 -----------------------
| Etotal =-34562.139 grad(E)=0.457 E(BOND)=1123.189 E(ANGL)=367.950 |
| E(DIHE)=3888.238 E(IMPR)=112.218 E(VDW )=3318.231 E(ELEC)=-43424.827 |
| E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=48.380 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 197 ------ stepsize= 0.0002 -----------------------
| Etotal =-34562.730 grad(E)=0.475 E(BOND)=1123.161 E(ANGL)=368.574 |
| E(DIHE)=3888.122 E(IMPR)=112.244 E(VDW )=3318.166 E(ELEC)=-43425.848 |
| E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=48.396 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 198 ------ stepsize= 0.0000 -----------------------
| Etotal =-34562.734 grad(E)=0.434 E(BOND)=1123.152 E(ANGL)=368.517 |
| E(DIHE)=3888.131 E(IMPR)=112.209 E(VDW )=3318.171 E(ELEC)=-43425.765 |
| E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=48.395 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 199 ------ stepsize= 0.0002 -----------------------
| Etotal =-34563.377 grad(E)=0.336 E(BOND)=1123.091 E(ANGL)=368.930 |
| E(DIHE)=3887.967 E(IMPR)=112.170 E(VDW )=3318.044 E(ELEC)=-43426.447 |
| E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=48.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0000 -----------------------
| Etotal =-34563.401 grad(E)=0.402 E(BOND)=1123.108 E(ANGL)=369.046 |
| E(DIHE)=3887.930 E(IMPR)=112.229 E(VDW )=3318.016 E(ELEC)=-43426.605 |
| E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=48.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
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. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe = $violations)
EVALUATE: symbol $V_NOE set to 0.000000E+00 (real)
X-PLOR> print threshold=0.5 noe
NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.5 = $violations)
EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.4 noe
NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.4 = $violations)
EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.3 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 546 ==========
set-i-atoms
77 MET HN
set-j-atoms
77 MET HE1
77 MET HE2
77 MET HE3
R<average>= 4.460 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.310 E(NOE)= 4.795
========== spectrum 1 restraint 1581 ==========
set-i-atoms
68 LYS HB1
68 LYS HB2
set-j-atoms
68 LYS HE1
68 LYS HE2
R<average>= 3.343 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.313 E(NOE)= 4.893
NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 2 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 2 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.3 = $violations)
EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real)
X-PLOR> print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 546 ==========
set-i-atoms
77 MET HN
set-j-atoms
77 MET HE1
77 MET HE2
77 MET HE3
R<average>= 4.460 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.310 E(NOE)= 4.795
========== spectrum 1 restraint 1124 ==========
set-i-atoms
132 PHE HN
set-j-atoms
132 PHE HD1
132 PHE HD2
R<average>= 3.715 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.255 E(NOE)= 3.249
========== spectrum 1 restraint 1581 ==========
set-i-atoms
68 LYS HB1
68 LYS HB2
set-j-atoms
68 LYS HE1
68 LYS HE2
R<average>= 3.343 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.313 E(NOE)= 4.893
NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 3 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 3 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.2 = $violations)
EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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>= 3.523 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.143 E(NOE)= 1.023
========== spectrum 1 restraint 100 ==========
set-i-atoms
64 VAL HA
set-j-atoms
117 MET HG2
R<average>= 5.041 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.141 E(NOE)= 0.993
========== spectrum 1 restraint 235 ==========
set-i-atoms
75 VAL HN
set-j-atoms
102 ILE HD11
102 ILE HD12
102 ILE HD13
R<average>= 5.280 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.130 E(NOE)= 0.844
========== spectrum 1 restraint 505 ==========
set-i-atoms
62 CYS HB2
set-j-atoms
118 TRP HZ3
R<average>= 5.357 NOE= 0.00 (- 0.00/+ 5.24) Delta= -0.117 E(NOE)= 0.688
========== spectrum 1 restraint 541 ==========
set-i-atoms
146 THR HG21
146 THR HG22
146 THR HG23
set-j-atoms
147 PHE HE1
147 PHE HE2
R<average>= 5.086 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.146 E(NOE)= 1.062
========== spectrum 1 restraint 546 ==========
set-i-atoms
77 MET HN
set-j-atoms
77 MET HE1
77 MET HE2
77 MET HE3
R<average>= 4.460 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.310 E(NOE)= 4.795
========== spectrum 1 restraint 548 ==========
set-i-atoms
99 THR HN
set-j-atoms
117 MET HE1
117 MET HE2
117 MET HE3
R<average>= 5.190 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.110 E(NOE)= 0.600
========== spectrum 1 restraint 559 ==========
set-i-atoms
126 MET HN
set-j-atoms
126 MET HE1
126 MET HE2
126 MET HE3
R<average>= 4.006 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.186 E(NOE)= 1.732
========== spectrum 1 restraint 566 ==========
set-i-atoms
102 ILE HD11
102 ILE HD12
102 ILE HD13
set-j-atoms
111 MET HE1
111 MET HE2
111 MET HE3
R<average>= 3.437 NOE= 0.00 (- 0.00/+ 3.26) Delta= -0.177 E(NOE)= 1.562
========== spectrum 1 restraint 704 ==========
set-i-atoms
155 LYS HN
set-j-atoms
156 LYS HN
R<average>= 3.712 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.102 E(NOE)= 0.518
========== spectrum 1 restraint 784 ==========
set-i-atoms
118 TRP HZ3
set-j-atoms
119 ILE HN
R<average>= 5.339 NOE= 0.00 (- 0.00/+ 5.17) Delta= -0.169 E(NOE)= 1.422
========== spectrum 1 restraint 800 ==========
set-i-atoms
74 LYS HD1
set-j-atoms
75 VAL HN
R<average>= 5.253 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.103 E(NOE)= 0.528
========== spectrum 1 restraint 968 ==========
set-i-atoms
30 ASP HA
set-j-atoms
33 ASN HD22
R<average>= 4.662 NOE= 0.00 (- 0.00/+ 4.55) Delta= -0.112 E(NOE)= 0.632
========== spectrum 1 restraint 1124 ==========
set-i-atoms
132 PHE HN
set-j-atoms
132 PHE HD1
132 PHE HD2
R<average>= 3.715 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.255 E(NOE)= 3.249
========== spectrum 1 restraint 1146 ==========
set-i-atoms
18 HIS HD2
set-j-atoms
79 VAL HG21
79 VAL HG22
79 VAL HG23
R<average>= 4.803 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.123 E(NOE)= 0.760
========== spectrum 1 restraint 1320 ==========
set-i-atoms
29 PRO HB1
29 PRO HB2
set-j-atoms
32 ILE HN
R<average>= 4.722 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.152 E(NOE)= 1.155
========== spectrum 1 restraint 1355 ==========
set-i-atoms
35 MET HN
set-j-atoms
35 MET HG1
35 MET HG2
R<average>= 3.958 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.118 E(NOE)= 0.696
========== 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>= 4.181 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.191 E(NOE)= 1.816
========== spectrum 1 restraint 1532 ==========
set-i-atoms
59 LEU HB1
59 LEU HB2
set-j-atoms
118 TRP HZ2
R<average>= 5.081 NOE= 0.00 (- 0.00/+ 4.97) Delta= -0.111 E(NOE)= 0.612
========== spectrum 1 restraint 1551 ==========
set-i-atoms
60 TYR HN
set-j-atoms
126 MET HB1
126 MET HB2
R<average>= 5.204 NOE= 0.00 (- 0.00/+ 5.10) Delta= -0.104 E(NOE)= 0.539
========== spectrum 1 restraint 1581 ==========
set-i-atoms
68 LYS HB1
68 LYS HB2
set-j-atoms
68 LYS HE1
68 LYS HE2
R<average>= 3.343 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.313 E(NOE)= 4.893
========== spectrum 1 restraint 1806 ==========
set-i-atoms
111 MET HG1
111 MET HG2
set-j-atoms
112 ALA HN
R<average>= 3.942 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.112 E(NOE)= 0.626
========== spectrum 1 restraint 1954 ==========
set-i-atoms
151 MET HN
set-j-atoms
151 MET HG1
151 MET HG2
R<average>= 3.825 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.125 E(NOE)= 0.787
========== spectrum 1 restraint 1969 ==========
set-i-atoms
154 LYS HA
set-j-atoms
154 LYS HD1
154 LYS HD2
R<average>= 3.841 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.111 E(NOE)= 0.617
NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 24 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 24 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.1 = $violations)
EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real)
X-PLOR> evaluate ($rms_noe = $result)
EVALUATE: symbol $RMS_NOE set to 0.220634E-01 (real)
X-PLOR>
X-PLOR> print threshold=$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= 0.623
X-PLOR> evaluate ($rms_cdih=$result)
EVALUATE: symbol $RMS_CDIH set to 0.622580 (real)
X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
( 15 N | 15 CA ) 1.407 1.458 -0.051 0.641 250.000
( 18 CA | 18 C ) 1.470 1.525 -0.055 0.749 250.000
( 17 C | 18 N ) 1.266 1.329 -0.063 0.998 250.000
( 19 N | 19 CA ) 1.396 1.458 -0.062 0.971 250.000
( 18 C | 19 N ) 1.260 1.329 -0.069 1.196 250.000
( 33 CB | 33 CG ) 1.465 1.516 -0.051 0.645 250.000
( 111 CA | 111 C ) 1.474 1.525 -0.051 0.660 250.000
( 110 C | 111 N ) 1.275 1.329 -0.054 0.729 250.000
( 111 C | 112 N ) 1.275 1.329 -0.054 0.729 250.000
( 128 N | 128 CA ) 1.401 1.451 -0.050 0.628 250.000
( 128 C | 129 N ) 1.278 1.329 -0.051 0.653 250.000
( 132 N | 132 CA ) 1.400 1.458 -0.058 0.855 250.000
( 132 CB | 132 CG ) 1.449 1.502 -0.053 0.712 250.000
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.050: 13
RMS deviation= 0.019
X-PLOR> evaluate ($rms_bonds=$result)
EVALUATE: symbol $RMS_BONDS set to 0.193107E-01 (real)
X-PLOR> evaluate ($v_bonds = $violations)
EVALUATE: symbol $V_BONDS set to 13.0000 (real)
X-PLOR> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 15 HN | 15 N | 15 CA ) 113.643 119.237 -5.593 0.476 50.000
( 17 N | 17 CA | 17 C ) 106.118 111.140 -5.021 1.920 250.000
( 18 HE2 | 18 NE2 | 18 CE1 ) 119.587 125.190 -5.602 0.478 50.000
( 19 CB | 19 CA | 19 C ) 115.223 110.109 5.114 1.992 250.000
( 38 HH11| 38 NH1 | 38 HH12) 114.043 120.002 -5.959 0.541 50.000
( 54 CB | 54 CG | 54 CD ) 116.742 111.312 5.430 2.245 250.000
( 55 N | 55 CA | 55 C ) 105.245 111.140 -5.894 2.646 250.000
( 58 HH21| 58 NH2 | 58 HH22) 114.024 120.002 -5.977 0.544 50.000
( 68 CD | 68 CE | 68 HE1 ) 100.889 108.724 -7.834 0.935 50.000
( 74 CE | 74 NZ | 74 HZ2 ) 114.672 109.469 5.203 0.412 50.000
( 77 HN | 77 N | 77 CA ) 113.890 119.237 -5.346 0.435 50.000
( 77 SD | 77 CE | 77 HE1 ) 104.250 109.470 -5.220 0.415 50.000
( 104 HH11| 104 NH1 | 104 HH12) 114.956 120.002 -5.046 0.388 50.000
( 118 CE3 | 118 CZ3 | 118 HZ3 ) 114.517 119.943 -5.426 0.448 50.000
( 132 CG | 132 CD2 | 132 HD2 ) 113.462 119.454 -5.992 0.547 50.000
( 132 HD2 | 132 CD2 | 132 CE2 ) 125.710 119.943 5.767 0.507 50.000
( 133 C | 134 N | 134 HN ) 114.097 119.249 -5.152 0.404 50.000
( 167 C | 168 N | 168 CA ) 126.973 121.654 5.319 2.155 250.000
( 171 N | 171 CA | 171 C ) 106.117 111.140 -5.022 1.921 250.000
( 173 N | 173 CA | 173 C ) 105.561 111.140 -5.578 2.370 250.000
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 20
RMS deviation= 1.034
X-PLOR> evaluate ($rms_angles=$result)
EVALUATE: symbol $RMS_ANGLES set to 1.03411 (real)
X-PLOR> evaluate ($v_angles = $violations)
EVALUATE: symbol $V_ANGLES set to 20.0000 (real)
X-PLOR> print thres=5. impropers
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
( 4 CA | 4 C | 5 N | 5 CA ) 170.612 180.000 9.388 2.685 100.000 0
( 11 CA | 11 C | 12 N | 12 CA ) 174.440 180.000 5.560 0.942 100.000 0
( 12 CA | 12 C | 13 N | 13 CA ) 172.723 180.000 7.277 1.613 100.000 0
( 14 CA | 14 C | 15 N | 15 CA ) 172.515 180.000 7.485 1.707 100.000 0
( 16 CA | 16 C | 17 N | 17 CA ) 169.384 180.000 10.616 3.433 100.000 0
( 17 CA | 17 C | 18 N | 18 CA ) -172.302 180.000 -7.698 1.805 100.000 0
( 19 CA | 19 C | 20 N | 20 CA ) -173.110 180.000 -6.890 1.446 100.000 0
( 35 CA | 35 C | 36 N | 36 CA ) 172.269 180.000 7.731 1.821 100.000 0
( 39 CA | 39 C | 40 N | 40 CA ) 174.404 180.000 5.596 0.954 100.000 0
( 41 CA | 41 C | 42 N | 42 CA ) -172.706 180.000 -7.294 1.621 100.000 0
( 42 CA | 42 C | 43 N | 43 CA ) 174.777 180.000 5.223 0.831 100.000 0
( 43 CA | 43 C | 44 N | 44 CA ) 174.461 180.000 5.539 0.935 100.000 0
( 51 CA | 51 C | 52 N | 52 CA ) 173.332 180.000 6.668 1.354 100.000 0
( 55 CA | 55 C | 56 N | 56 CA ) -173.642 180.000 -6.358 1.232 100.000 0
( 59 CA | 59 C | 60 N | 60 CA ) -173.129 180.000 -6.871 1.438 100.000 0
( 60 CA | 60 C | 61 N | 61 CA ) 173.971 180.000 6.029 1.107 100.000 0
( 61 CA | 61 C | 62 N | 62 CA ) -174.785 180.000 -5.215 0.828 100.000 0
( 63 CA | 63 C | 64 N | 64 CA ) 171.975 180.000 8.025 1.962 100.000 0
( 66 CA | 66 C | 67 N | 67 CA ) -172.717 180.000 -7.283 1.616 100.000 0
( 105 CA | 105 C | 106 N | 106 CA ) 174.519 180.000 5.481 0.915 100.000 0
( 113 CA | 113 C | 114 N | 114 CA ) 171.673 180.000 8.327 2.112 100.000 0
( 118 CA | 118 C | 119 N | 119 CA ) -174.945 180.000 -5.055 0.778 100.000 0
( 120 CA | 120 C | 121 N | 121 CA ) -172.146 180.000 -7.854 1.879 100.000 0
( 121 CA | 121 C | 122 N | 122 CA ) 174.777 180.000 5.223 0.831 100.000 0
( 126 CA | 126 C | 127 N | 127 CA ) 174.953 180.000 5.047 0.776 100.000 0
( 129 CA | 129 C | 130 N | 130 CA ) -172.220 180.000 -7.780 1.844 100.000 0
( 130 CA | 130 C | 131 N | 131 CA ) -171.237 180.000 -8.763 2.339 100.000 0
( 146 CA | 146 C | 147 N | 147 CA ) -169.632 180.000 -10.368 3.275 100.000 0
( 159 CA | 159 C | 160 N | 160 CA ) 174.977 180.000 5.023 0.768 100.000 0
( 161 CA | 161 C | 162 N | 162 CA ) -174.952 180.000 -5.048 0.776 100.000 0
( 170 CA | 170 C | 171 N | 171 CA ) 173.018 180.000 6.982 1.485 100.000 0
( 171 CA | 171 C | 172 N | 172 CA ) -174.487 180.000 -5.513 0.926 100.000 0
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
Number of violations greater 5.000: 32
RMS deviation= 1.399
X-PLOR> evaluate ($rms_impropers=$result)
EVALUATE: symbol $RMS_IMPROPERS set to 1.39902 (real)
X-PLOR> evaluate ($v_impropers = $violations)
EVALUATE: symbol $V_IMPROPERS set to 32.0000 (real)
X-PLOR>
X-PLOR> if ($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 9187
SELRPN> (not resname TIP* and not resname ANI)
SELRPN: 2794 atoms have been selected out of 9187
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 268115 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =-6131.516 grad(E)=2.578 E(BOND)=93.981 E(ANGL)=287.899 |
| E(DIHE)=777.586 E(IMPR)=112.229 E(VDW )=-691.006 E(ELEC)=-6765.080 |
| E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=48.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
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 9187
ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_13.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= 9187 current= 0
HEAP: maximum use= 3501649 current use= 822672
X-PLOR: total CPU time= 1806.7400 s
X-PLOR: entry time at 11:38:29 4-Feb-06
X-PLOR: exit time at 12:08:37 4-Feb-06