XPLOR-NIH version 2.0.6
C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger
N. Tjandra, and G.M. Clore
J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih
User: on: linux/intel at: 4-Feb-06 11:31:38
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_7.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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_7.pdb"
COOR>REMARK Structure ACCEPTED
COOR>REMARK E-overall: -4566.02
COOR>REMARK E-NOE_restraints: 40.5291
COOR>REMARK E-CDIH_restraints: 5.44857
COOR>REMARK E-COUP_restraints: 0
COOR>REMARK E-SANI_restraints: 0
COOR>REMARK E-VEAN_restraints: 0
COOR>REMARK RMS-NOE_restraints: 2.018743E-02
COOR>REMARK RMS-CDIH_restraints: 0.687888
COOR>REMARK RMS-COUP_restraints: 0
COOR>REMARK RMS-SANI_restraints: 0
COOR>REMARK RMS-VEAN_restraints: 0
COOR>REMARK NOE Acceptance criterium: 0.5
COOR>REMARK NOE violations > 0.5: 0
COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 1 1 1 24
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 11:32:19 created by user:
COOR>ATOM 1 HA1 GLY 1 36.472 -29.537 -39.506 1.00 37.75
COOR>ATOM 2 HA2 GLY 1 36.045 -28.516 -40.872 1.00 37.75
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($dyncount))
X-PLOR>
X-PLOR>!--------------------------------------------------
X-PLOR>! read in the same box of water several times, and move it around
X-PLOR>! so as to cover all the space around the site of interest.
X-PLOR>! take into account box offset
X-PLOR>
X-PLOR>vector show max (x) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 47.226000
X-PLOR>evaluate ($xmax = $result)
X-PLOR>vector show min (x) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -64.045000
X-PLOR>evaluate ($xmin = $result)
X-PLOR>
X-PLOR>vector show max (y) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 21.844000
X-PLOR>evaluate ($ymax = $result)
X-PLOR>vector show min (y) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -30.911000
X-PLOR>evaluate ($ymin = $result)
X-PLOR>
X-PLOR>vector show max (z) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 13.258000
X-PLOR>evaluate ($zmax = $result)
X-PLOR>vector show min (z) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -40.889000
X-PLOR>evaluate ($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= 2974(MAXA= 36000) NBOND= 2948(MAXB= 36000)
NTHETA= 5173(MAXT= 36000) NGRP= 235(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3622(MAXA= 36000) NBOND= 3380(MAXB= 36000)
NTHETA= 5389(MAXT= 36000) NGRP= 451(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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= 3133(MAXA= 36000) NBOND= 3054(MAXB= 36000)
NTHETA= 5226(MAXT= 36000) NGRP= 288(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3781(MAXA= 36000) NBOND= 3486(MAXB= 36000)
NTHETA= 5442(MAXT= 36000) NGRP= 504(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000)
NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000)
NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3253(MAXA= 36000) NBOND= 3134(MAXB= 36000)
NTHETA= 5266(MAXT= 36000) NGRP= 328(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3901(MAXA= 36000) NBOND= 3566(MAXB= 36000)
NTHETA= 5482(MAXT= 36000) NGRP= 544(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3301(MAXA= 36000) NBOND= 3166(MAXB= 36000)
NTHETA= 5282(MAXT= 36000) NGRP= 344(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3949(MAXA= 36000) NBOND= 3598(MAXB= 36000)
NTHETA= 5498(MAXT= 36000) NGRP= 560(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3301(MAXA= 36000) NBOND= 3166(MAXB= 36000)
NTHETA= 5282(MAXT= 36000) NGRP= 344(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3949(MAXA= 36000) NBOND= 3598(MAXB= 36000)
NTHETA= 5498(MAXT= 36000) NGRP= 560(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3301(MAXA= 36000) NBOND= 3166(MAXB= 36000)
NTHETA= 5282(MAXT= 36000) NGRP= 344(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3949(MAXA= 36000) NBOND= 3598(MAXB= 36000)
NTHETA= 5498(MAXT= 36000) NGRP= 560(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3511(MAXA= 36000) NBOND= 3306(MAXB= 36000)
NTHETA= 5352(MAXT= 36000) NGRP= 414(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4159(MAXA= 36000) NBOND= 3738(MAXB= 36000)
NTHETA= 5568(MAXT= 36000) NGRP= 630(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3655(MAXA= 36000) NBOND= 3402(MAXB= 36000)
NTHETA= 5400(MAXT= 36000) NGRP= 462(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4303(MAXA= 36000) NBOND= 3834(MAXB= 36000)
NTHETA= 5616(MAXT= 36000) NGRP= 678(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3655(MAXA= 36000) NBOND= 3402(MAXB= 36000)
NTHETA= 5400(MAXT= 36000) NGRP= 462(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4303(MAXA= 36000) NBOND= 3834(MAXB= 36000)
NTHETA= 5616(MAXT= 36000) NGRP= 678(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3655(MAXA= 36000) NBOND= 3402(MAXB= 36000)
NTHETA= 5400(MAXT= 36000) NGRP= 462(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4303(MAXA= 36000) NBOND= 3834(MAXB= 36000)
NTHETA= 5616(MAXT= 36000) NGRP= 678(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3682(MAXA= 36000) NBOND= 3420(MAXB= 36000)
NTHETA= 5409(MAXT= 36000) NGRP= 471(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4330(MAXA= 36000) NBOND= 3852(MAXB= 36000)
NTHETA= 5625(MAXT= 36000) NGRP= 687(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3688(MAXA= 36000) NBOND= 3424(MAXB= 36000)
NTHETA= 5411(MAXT= 36000) NGRP= 473(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4336(MAXA= 36000) NBOND= 3856(MAXB= 36000)
NTHETA= 5627(MAXT= 36000) NGRP= 689(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3688(MAXA= 36000) NBOND= 3424(MAXB= 36000)
NTHETA= 5411(MAXT= 36000) NGRP= 473(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4336(MAXA= 36000) NBOND= 3856(MAXB= 36000)
NTHETA= 5627(MAXT= 36000) NGRP= 689(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3688(MAXA= 36000) NBOND= 3424(MAXB= 36000)
NTHETA= 5411(MAXT= 36000) NGRP= 473(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4336(MAXA= 36000) NBOND= 3856(MAXB= 36000)
NTHETA= 5627(MAXT= 36000) NGRP= 689(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3688(MAXA= 36000) NBOND= 3424(MAXB= 36000)
NTHETA= 5411(MAXT= 36000) NGRP= 473(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4336(MAXA= 36000) NBOND= 3856(MAXB= 36000)
NTHETA= 5627(MAXT= 36000) NGRP= 689(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3688(MAXA= 36000) NBOND= 3424(MAXB= 36000)
NTHETA= 5411(MAXT= 36000) NGRP= 473(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4336(MAXA= 36000) NBOND= 3856(MAXB= 36000)
NTHETA= 5627(MAXT= 36000) NGRP= 689(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3688(MAXA= 36000) NBOND= 3424(MAXB= 36000)
NTHETA= 5411(MAXT= 36000) NGRP= 473(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4336(MAXA= 36000) NBOND= 3856(MAXB= 36000)
NTHETA= 5627(MAXT= 36000) NGRP= 689(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3691(MAXA= 36000) NBOND= 3426(MAXB= 36000)
NTHETA= 5412(MAXT= 36000) NGRP= 474(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3858(MAXB= 36000)
NTHETA= 5628(MAXT= 36000) NGRP= 690(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3691(MAXA= 36000) NBOND= 3426(MAXB= 36000)
NTHETA= 5412(MAXT= 36000) NGRP= 474(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3858(MAXB= 36000)
NTHETA= 5628(MAXT= 36000) NGRP= 690(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3691(MAXA= 36000) NBOND= 3426(MAXB= 36000)
NTHETA= 5412(MAXT= 36000) NGRP= 474(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3858(MAXB= 36000)
NTHETA= 5628(MAXT= 36000) NGRP= 690(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3691(MAXA= 36000) NBOND= 3426(MAXB= 36000)
NTHETA= 5412(MAXT= 36000) NGRP= 474(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3858(MAXB= 36000)
NTHETA= 5628(MAXT= 36000) NGRP= 690(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3691(MAXA= 36000) NBOND= 3426(MAXB= 36000)
NTHETA= 5412(MAXT= 36000) NGRP= 474(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4339(MAXA= 36000) NBOND= 3858(MAXB= 36000)
NTHETA= 5628(MAXT= 36000) NGRP= 690(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4516(MAXA= 36000) NBOND= 3976(MAXB= 36000)
NTHETA= 5687(MAXT= 36000) NGRP= 749(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3997(MAXA= 36000) NBOND= 3630(MAXB= 36000)
NTHETA= 5514(MAXT= 36000) NGRP= 576(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4645(MAXA= 36000) NBOND= 4062(MAXB= 36000)
NTHETA= 5730(MAXT= 36000) NGRP= 792(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3997(MAXA= 36000) NBOND= 3630(MAXB= 36000)
NTHETA= 5514(MAXT= 36000) NGRP= 576(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4645(MAXA= 36000) NBOND= 4062(MAXB= 36000)
NTHETA= 5730(MAXT= 36000) NGRP= 792(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3997(MAXA= 36000) NBOND= 3630(MAXB= 36000)
NTHETA= 5514(MAXT= 36000) NGRP= 576(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4645(MAXA= 36000) NBOND= 4062(MAXB= 36000)
NTHETA= 5730(MAXT= 36000) NGRP= 792(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 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= 4201(MAXA= 36000) NBOND= 3766(MAXB= 36000)
NTHETA= 5582(MAXT= 36000) NGRP= 644(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4849(MAXA= 36000) NBOND= 4198(MAXB= 36000)
NTHETA= 5798(MAXT= 36000) NGRP= 860(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4222(MAXA= 36000) NBOND= 3780(MAXB= 36000)
NTHETA= 5589(MAXT= 36000) NGRP= 651(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4870(MAXA= 36000) NBOND= 4212(MAXB= 36000)
NTHETA= 5805(MAXT= 36000) NGRP= 867(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4318(MAXA= 36000) NBOND= 3844(MAXB= 36000)
NTHETA= 5621(MAXT= 36000) NGRP= 683(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4966(MAXA= 36000) NBOND= 4276(MAXB= 36000)
NTHETA= 5837(MAXT= 36000) NGRP= 899(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4381(MAXA= 36000) NBOND= 3886(MAXB= 36000)
NTHETA= 5642(MAXT= 36000) NGRP= 704(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5029(MAXA= 36000) NBOND= 4318(MAXB= 36000)
NTHETA= 5858(MAXT= 36000) NGRP= 920(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4381(MAXA= 36000) NBOND= 3886(MAXB= 36000)
NTHETA= 5642(MAXT= 36000) NGRP= 704(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5029(MAXA= 36000) NBOND= 4318(MAXB= 36000)
NTHETA= 5858(MAXT= 36000) NGRP= 920(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4483(MAXA= 36000) NBOND= 3954(MAXB= 36000)
NTHETA= 5676(MAXT= 36000) NGRP= 738(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5131(MAXA= 36000) NBOND= 4386(MAXB= 36000)
NTHETA= 5892(MAXT= 36000) NGRP= 954(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4687(MAXA= 36000) NBOND= 4090(MAXB= 36000)
NTHETA= 5744(MAXT= 36000) NGRP= 806(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5335(MAXA= 36000) NBOND= 4522(MAXB= 36000)
NTHETA= 5960(MAXT= 36000) NGRP= 1022(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4948(MAXA= 36000) NBOND= 4264(MAXB= 36000)
NTHETA= 5831(MAXT= 36000) NGRP= 893(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5596(MAXA= 36000) NBOND= 4696(MAXB= 36000)
NTHETA= 6047(MAXT= 36000) NGRP= 1109(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4987(MAXA= 36000) NBOND= 4290(MAXB= 36000)
NTHETA= 5844(MAXT= 36000) NGRP= 906(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5635(MAXA= 36000) NBOND= 4722(MAXB= 36000)
NTHETA= 6060(MAXT= 36000) NGRP= 1122(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5002(MAXA= 36000) NBOND= 4300(MAXB= 36000)
NTHETA= 5849(MAXT= 36000) NGRP= 911(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5650(MAXA= 36000) NBOND= 4732(MAXB= 36000)
NTHETA= 6065(MAXT= 36000) NGRP= 1127(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5245(MAXA= 36000) NBOND= 4462(MAXB= 36000)
NTHETA= 5930(MAXT= 36000) NGRP= 992(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5893(MAXA= 36000) NBOND= 4894(MAXB= 36000)
NTHETA= 6146(MAXT= 36000) NGRP= 1208(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5470(MAXA= 36000) NBOND= 4612(MAXB= 36000)
NTHETA= 6005(MAXT= 36000) NGRP= 1067(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6118(MAXA= 36000) NBOND= 5044(MAXB= 36000)
NTHETA= 6221(MAXT= 36000) NGRP= 1283(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6310(MAXA= 36000) NBOND= 5172(MAXB= 36000)
NTHETA= 6285(MAXT= 36000) NGRP= 1347(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6310(MAXA= 36000) NBOND= 5172(MAXB= 36000)
NTHETA= 6285(MAXT= 36000) NGRP= 1347(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
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)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6310(MAXA= 36000) NBOND= 5172(MAXB= 36000)
NTHETA= 6285(MAXT= 36000) NGRP= 1347(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5791(MAXA= 36000) NBOND= 4826(MAXB= 36000)
NTHETA= 6112(MAXT= 36000) NGRP= 1174(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6439(MAXA= 36000) NBOND= 5258(MAXB= 36000)
NTHETA= 6328(MAXT= 36000) NGRP= 1390(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5947(MAXA= 36000) NBOND= 4930(MAXB= 36000)
NTHETA= 6164(MAXT= 36000) NGRP= 1226(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6595(MAXA= 36000) NBOND= 5362(MAXB= 36000)
NTHETA= 6380(MAXT= 36000) NGRP= 1442(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 5968(MAXA= 36000) NBOND= 4944(MAXB= 36000)
NTHETA= 6171(MAXT= 36000) NGRP= 1233(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6616(MAXA= 36000) NBOND= 5376(MAXB= 36000)
NTHETA= 6387(MAXT= 36000) NGRP= 1449(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6124(MAXA= 36000) NBOND= 5048(MAXB= 36000)
NTHETA= 6223(MAXT= 36000) NGRP= 1285(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6772(MAXA= 36000) NBOND= 5480(MAXB= 36000)
NTHETA= 6439(MAXT= 36000) NGRP= 1501(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6217(MAXA= 36000) NBOND= 5110(MAXB= 36000)
NTHETA= 6254(MAXT= 36000) NGRP= 1316(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6865(MAXA= 36000) NBOND= 5542(MAXB= 36000)
NTHETA= 6470(MAXT= 36000) NGRP= 1532(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6217(MAXA= 36000) NBOND= 5110(MAXB= 36000)
NTHETA= 6254(MAXT= 36000) NGRP= 1316(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6865(MAXA= 36000) NBOND= 5542(MAXB= 36000)
NTHETA= 6470(MAXT= 36000) NGRP= 1532(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6385(MAXA= 36000) NBOND= 5222(MAXB= 36000)
NTHETA= 6310(MAXT= 36000) NGRP= 1372(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7033(MAXA= 36000) NBOND= 5654(MAXB= 36000)
NTHETA= 6526(MAXT= 36000) NGRP= 1588(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6427(MAXA= 36000) NBOND= 5250(MAXB= 36000)
NTHETA= 6324(MAXT= 36000) NGRP= 1386(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7075(MAXA= 36000) NBOND= 5682(MAXB= 36000)
NTHETA= 6540(MAXT= 36000) NGRP= 1602(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6649(MAXA= 36000) NBOND= 5398(MAXB= 36000)
NTHETA= 6398(MAXT= 36000) NGRP= 1460(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7297(MAXA= 36000) NBOND= 5830(MAXB= 36000)
NTHETA= 6614(MAXT= 36000) NGRP= 1676(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6661(MAXA= 36000) NBOND= 5406(MAXB= 36000)
NTHETA= 6402(MAXT= 36000) NGRP= 1464(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7309(MAXA= 36000) NBOND= 5838(MAXB= 36000)
NTHETA= 6618(MAXT= 36000) NGRP= 1680(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6715(MAXA= 36000) NBOND= 5442(MAXB= 36000)
NTHETA= 6420(MAXT= 36000) NGRP= 1482(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7363(MAXA= 36000) NBOND= 5874(MAXB= 36000)
NTHETA= 6636(MAXT= 36000) NGRP= 1698(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 6919(MAXA= 36000) NBOND= 5578(MAXB= 36000)
NTHETA= 6488(MAXT= 36000) NGRP= 1550(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7567(MAXA= 36000) NBOND= 6010(MAXB= 36000)
NTHETA= 6704(MAXT= 36000) NGRP= 1766(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7159(MAXA= 36000) NBOND= 5738(MAXB= 36000)
NTHETA= 6568(MAXT= 36000) NGRP= 1630(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7807(MAXA= 36000) NBOND= 6170(MAXB= 36000)
NTHETA= 6784(MAXT= 36000) NGRP= 1846(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7231(MAXA= 36000) NBOND= 5786(MAXB= 36000)
NTHETA= 6592(MAXT= 36000) NGRP= 1654(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7879(MAXA= 36000) NBOND= 6218(MAXB= 36000)
NTHETA= 6808(MAXT= 36000) NGRP= 1870(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7231(MAXA= 36000) NBOND= 5786(MAXB= 36000)
NTHETA= 6592(MAXT= 36000) NGRP= 1654(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7879(MAXA= 36000) NBOND= 6218(MAXB= 36000)
NTHETA= 6808(MAXT= 36000) NGRP= 1870(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7249(MAXA= 36000) NBOND= 5798(MAXB= 36000)
NTHETA= 6598(MAXT= 36000) NGRP= 1660(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7897(MAXA= 36000) NBOND= 6230(MAXB= 36000)
NTHETA= 6814(MAXT= 36000) NGRP= 1876(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7303(MAXA= 36000) NBOND= 5834(MAXB= 36000)
NTHETA= 6616(MAXT= 36000) NGRP= 1678(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7951(MAXA= 36000) NBOND= 6266(MAXB= 36000)
NTHETA= 6832(MAXT= 36000) NGRP= 1894(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7315(MAXA= 36000) NBOND= 5842(MAXB= 36000)
NTHETA= 6620(MAXT= 36000) NGRP= 1682(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7963(MAXA= 36000) NBOND= 6274(MAXB= 36000)
NTHETA= 6836(MAXT= 36000) NGRP= 1898(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7435(MAXA= 36000) NBOND= 5922(MAXB= 36000)
NTHETA= 6660(MAXT= 36000) NGRP= 1722(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8083(MAXA= 36000) NBOND= 6354(MAXB= 36000)
NTHETA= 6876(MAXT= 36000) NGRP= 1938(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7588(MAXA= 36000) NBOND= 6024(MAXB= 36000)
NTHETA= 6711(MAXT= 36000) NGRP= 1773(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8236(MAXA= 36000) NBOND= 6456(MAXB= 36000)
NTHETA= 6927(MAXT= 36000) NGRP= 1989(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7651(MAXA= 36000) NBOND= 6066(MAXB= 36000)
NTHETA= 6732(MAXT= 36000) NGRP= 1794(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8299(MAXA= 36000) NBOND= 6498(MAXB= 36000)
NTHETA= 6948(MAXT= 36000) NGRP= 2010(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7651(MAXA= 36000) NBOND= 6066(MAXB= 36000)
NTHETA= 6732(MAXT= 36000) NGRP= 1794(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8299(MAXA= 36000) NBOND= 6498(MAXB= 36000)
NTHETA= 6948(MAXT= 36000) NGRP= 2010(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 7753(MAXA= 36000) NBOND= 6134(MAXB= 36000)
NTHETA= 6766(MAXT= 36000) NGRP= 1828(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8401(MAXA= 36000) NBOND= 6566(MAXB= 36000)
NTHETA= 6982(MAXT= 36000) NGRP= 2044(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8014(MAXA= 36000) NBOND= 6308(MAXB= 36000)
NTHETA= 6853(MAXT= 36000) NGRP= 1915(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8662(MAXA= 36000) NBOND= 6740(MAXB= 36000)
NTHETA= 7069(MAXT= 36000) NGRP= 2131(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 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= 8404(MAXA= 36000) NBOND= 6568(MAXB= 36000)
NTHETA= 6983(MAXT= 36000) NGRP= 2045(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9052(MAXA= 36000) NBOND= 7000(MAXB= 36000)
NTHETA= 7199(MAXT= 36000) NGRP= 2261(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000)
NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9256(MAXA= 36000) NBOND= 7136(MAXB= 36000)
NTHETA= 7267(MAXT= 36000) NGRP= 2329(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000)
NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9256(MAXA= 36000) NBOND= 7136(MAXB= 36000)
NTHETA= 7267(MAXT= 36000) NGRP= 2329(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000)
NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9256(MAXA= 36000) NBOND= 7136(MAXB= 36000)
NTHETA= 7267(MAXT= 36000) NGRP= 2329(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000)
NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9256(MAXA= 36000) NBOND= 7136(MAXB= 36000)
NTHETA= 7267(MAXT= 36000) NGRP= 2329(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000)
NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9256(MAXA= 36000) NBOND= 7136(MAXB= 36000)
NTHETA= 7267(MAXT= 36000) NGRP= 2329(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8608(MAXA= 36000) NBOND= 6704(MAXB= 36000)
NTHETA= 7051(MAXT= 36000) NGRP= 2113(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9256(MAXA= 36000) NBOND= 7136(MAXB= 36000)
NTHETA= 7267(MAXT= 36000) NGRP= 2329(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8680(MAXA= 36000) NBOND= 6752(MAXB= 36000)
NTHETA= 7075(MAXT= 36000) NGRP= 2137(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9328(MAXA= 36000) NBOND= 7184(MAXB= 36000)
NTHETA= 7291(MAXT= 36000) NGRP= 2353(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8734(MAXA= 36000) NBOND= 6788(MAXB= 36000)
NTHETA= 7093(MAXT= 36000) NGRP= 2155(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9382(MAXA= 36000) NBOND= 7220(MAXB= 36000)
NTHETA= 7309(MAXT= 36000) NGRP= 2371(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8734(MAXA= 36000) NBOND= 6788(MAXB= 36000)
NTHETA= 7093(MAXT= 36000) NGRP= 2155(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9382(MAXA= 36000) NBOND= 7220(MAXB= 36000)
NTHETA= 7309(MAXT= 36000) NGRP= 2371(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8734(MAXA= 36000) NBOND= 6788(MAXB= 36000)
NTHETA= 7093(MAXT= 36000) NGRP= 2155(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9382(MAXA= 36000) NBOND= 7220(MAXB= 36000)
NTHETA= 7309(MAXT= 36000) NGRP= 2371(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 8815(MAXA= 36000) NBOND= 6842(MAXB= 36000)
NTHETA= 7120(MAXT= 36000) NGRP= 2182(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9463(MAXA= 36000) NBOND= 7274(MAXB= 36000)
NTHETA= 7336(MAXT= 36000) NGRP= 2398(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9031(MAXA= 36000) NBOND= 6986(MAXB= 36000)
NTHETA= 7192(MAXT= 36000) NGRP= 2254(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9679(MAXA= 36000) NBOND= 7418(MAXB= 36000)
NTHETA= 7408(MAXT= 36000) NGRP= 2470(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9052(MAXA= 36000) NBOND= 7000(MAXB= 36000)
NTHETA= 7199(MAXT= 36000) NGRP= 2261(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9700(MAXA= 36000) NBOND= 7432(MAXB= 36000)
NTHETA= 7415(MAXT= 36000) NGRP= 2477(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9052(MAXA= 36000) NBOND= 7000(MAXB= 36000)
NTHETA= 7199(MAXT= 36000) NGRP= 2261(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9700(MAXA= 36000) NBOND= 7432(MAXB= 36000)
NTHETA= 7415(MAXT= 36000) NGRP= 2477(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9052(MAXA= 36000) NBOND= 7000(MAXB= 36000)
NTHETA= 7199(MAXT= 36000) NGRP= 2261(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9700(MAXA= 36000) NBOND= 7432(MAXB= 36000)
NTHETA= 7415(MAXT= 36000) NGRP= 2477(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9145(MAXA= 36000) NBOND= 7062(MAXB= 36000)
NTHETA= 7230(MAXT= 36000) NGRP= 2292(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 9793(MAXA= 36000) NBOND= 7494(MAXB= 36000)
NTHETA= 7446(MAXT= 36000) NGRP= 2508(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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= 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= 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= 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= 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)
VECTOR: minimum of selected elements = 2795.000000
SCRATC-warning: STORe selections erased.
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)
X-PLOR>vector do (segid = " ") (segid "PROT")
SELRPN: 2794 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 3 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 1 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN: 2 atoms have been selected out of 9181
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 9181
SELRPN> (segi " " and resi 12 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 12 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 12 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -71 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 12 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 12 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 12 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 13 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -33 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 16 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -101 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 138 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -128 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 149 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -118 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 141 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -122 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 134 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 21 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 21 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -112 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 21 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 21 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 22 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 136 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -70 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 25 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 25 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 25 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 26 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -22 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -31 6 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -42 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -45 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -71 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 35 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 35 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 35 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 35 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 36 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -25 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 40 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 133 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -83 26 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 41 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 120 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -113 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 42 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -120 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 133 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -96 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 45 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 146 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -113 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 128 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -115 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 119 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 48 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 48 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 49 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 142 9 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 49 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 50 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 50 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -127 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 50 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 159 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 51 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -153 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 51 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 154 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 52 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 52 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -116 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 52 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 52 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 53 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 138 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 52 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 53 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 53 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 53 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -127 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 53 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 53 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 53 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 54 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 152 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 53 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 54 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 54 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 54 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -124 34 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 54 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 54 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 54 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 55 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 146 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 58 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 59 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 59 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 59 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -132 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 59 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 59 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 59 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 60 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 145 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 63 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 64 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 64 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 64 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -136 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 64 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 64 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 64 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 65 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 156 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 65 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 66 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 66 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -100 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 66 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 66 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 123 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 67 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 67 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 67 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 67 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 68 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -25 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 69 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 70 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 70 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -135 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 70 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 146 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 71 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -129 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 71 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 131 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 72 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 72 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -101 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 72 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 72 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 73 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 141 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 73 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 74 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 74 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 74 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -134 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 74 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 74 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 74 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 75 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 155 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 74 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 75 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 75 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -124 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 75 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 75 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 133 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 76 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -106 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 76 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 116 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 77 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 77 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -100 28 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 77 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 77 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 78 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 149 29 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 79 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 80 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 80 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -90 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 80 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 170 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 81 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 81 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -37 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 82 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 82 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 83 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 83 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 84 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 84 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 85 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 85 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 86 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 86 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 87 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 87 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 88 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 88 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 89 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 89 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 89 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 89 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 90 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 89 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 90 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 90 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 90 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 90 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 90 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 90 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 91 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -45 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 90 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 91 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 91 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 91 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 91 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 91 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 91 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 92 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -34 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 91 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 92 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 92 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 92 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -75 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 92 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 92 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 92 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 93 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -33 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 92 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 93 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 93 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 93 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -72 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 93 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 93 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 93 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 94 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -35 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 94 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 95 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 95 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 95 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -123 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 95 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 95 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 95 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 96 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 155 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 95 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 96 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 96 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 96 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -141 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 96 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 96 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 96 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 97 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 146 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 96 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 97 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 97 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 97 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -100 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 97 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 97 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 97 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 98 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 125 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 97 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 98 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 98 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 98 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -122 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 98 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 98 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 98 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 99 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 145 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 98 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 99 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 99 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 99 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -99 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 99 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 99 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 99 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 100 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 99 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 100 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 100 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 100 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -135 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 100 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 100 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 100 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 101 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 161 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 101 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 102 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 102 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 102 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -126 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 102 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 102 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 102 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 103 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 154 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 102 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 103 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 103 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 103 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -107 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 103 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 103 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 103 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 104 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 130 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 109 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 110 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 110 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 110 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -88 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 110 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 110 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 110 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 111 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 136 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 110 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 111 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 111 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 111 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -125 32 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 111 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 111 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 111 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 112 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 147 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 111 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 112 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 112 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 112 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -103 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 112 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 112 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 112 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 113 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 131 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 112 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 113 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 113 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 113 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -136 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 113 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 113 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 113 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 114 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 160 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 113 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 114 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 114 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 114 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -118 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 114 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 114 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 114 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 115 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 149 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 114 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 115 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 115 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 115 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -134 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 115 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 115 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 115 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 116 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 147 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 115 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 116 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 116 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 116 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -111 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 116 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 116 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 116 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 117 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 124 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 116 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 117 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 117 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 117 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -123 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 117 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 117 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 117 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 118 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 135 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 117 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 118 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 118 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 118 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -99 30 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 118 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 118 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 118 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 119 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 136 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 118 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 119 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 119 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 119 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 119 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 119 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 119 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 120 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -31 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 128 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 129 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 129 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 129 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -102 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 129 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 129 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 129 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 130 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 139 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 129 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 130 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 130 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 130 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -98 29 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 130 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 130 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 130 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 131 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 140 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 131 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 132 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 132 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 132 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 132 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 132 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 132 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 133 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 132 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 133 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 133 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 133 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 133 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 133 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 133 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 134 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 133 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 134 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 134 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 134 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -69 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 134 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 134 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 134 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 135 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -44 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 134 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 135 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 135 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 135 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 135 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 135 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 135 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 136 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 135 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 136 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 136 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 136 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 136 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 136 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 136 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 137 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 136 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 137 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 137 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 137 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 137 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 137 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 137 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 138 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 137 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 138 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 138 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 138 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -80 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 138 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 138 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 138 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 139 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -27 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 138 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 139 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 139 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 139 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -85 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 139 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 139 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 139 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 140 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -23 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 139 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 140 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 140 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 140 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 140 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 140 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 140 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 141 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -45 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 140 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 141 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 141 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 141 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 141 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 141 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 141 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 142 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 141 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 142 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 142 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 142 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 142 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 142 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 142 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 143 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 142 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 143 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 143 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 143 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 143 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 143 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 143 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 144 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 143 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 144 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 144 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 144 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 144 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 144 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 144 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 145 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -44 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 144 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 145 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 145 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 145 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 145 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 145 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 145 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 146 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 145 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 146 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 146 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 146 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -70 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 146 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 146 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 146 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 147 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -37 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 146 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 147 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 147 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 147 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 147 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 147 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 147 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 148 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 147 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 148 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 148 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 148 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 148 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 148 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 148 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 149 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 148 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 149 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 149 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 149 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 149 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 149 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 149 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 150 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 149 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 150 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 150 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 150 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 150 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 150 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 150 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 151 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 150 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 151 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 151 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 151 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 151 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 151 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 151 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 152 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 151 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 152 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 152 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 152 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 152 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 152 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 152 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 153 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 152 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 153 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 153 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 153 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 153 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 153 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 153 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 154 and name n )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 153 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 154 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 154 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 154 and name c )
SELRPN: 1 atoms have been selected out of 9181
force-constant= 1 -71 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 154 and name n )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 154 and name ca )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 154 and name c )
SELRPN: 1 atoms have been selected out of 9181
SELRPN> (segi " " and resi 155 and name n )
SELRPN: 1 atoms have been selected out of 9181
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 $ACCEPT set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant
X-PLOR> parameter
PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN
SELRPN: 6387 atoms have been selected out of 9181
SELRPN: 6387 atoms have been selected out of 9181
SELRPN: 6387 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> ! reduce improper and angle force constant for some atoms
X-PLOR> evaluate ($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 9181
SELRPN: 2794 atoms have been selected out of 9181
SELRPN: 2794 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
X-PLOR> minimize powell nstep=40 drop=100 end
POWELL: number of degrees of freedom= 19161
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 22053 exclusions, 7197 interactions(1-4) and 14856 GB exclusions
NBONDS: found 881254 intra-atom interactions
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-18826.449 grad(E)=10.184 E(BOND)=2.839 E(ANGL)=4.976 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1435.272 E(ELEC)=-21485.927 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-18920.134 grad(E)=9.110 E(BOND)=5.382 E(ANGL)=8.711 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1427.267 E(ELEC)=-21577.884 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 3 ------ stepsize= 0.0003 -----------------------
| Etotal =-19224.334 grad(E)=7.427 E(BOND)=165.523 E(ANGL)=239.300 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1374.135 E(ELEC)=-22219.683 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-19511.567 grad(E)=5.575 E(BOND)=380.573 E(ANGL)=106.184 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1337.418 E(ELEC)=-22552.132 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-19640.156 grad(E)=6.113 E(BOND)=792.644 E(ANGL)=21.463 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1296.031 E(ELEC)=-22966.684 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 6 ------ stepsize= 0.0007 -----------------------
| Etotal =-20033.842 grad(E)=5.426 E(BOND)=864.795 E(ANGL)=25.487 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1301.156 E(ELEC)=-23441.669 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 7 ------ stepsize= 0.0013 -----------------------
| Etotal =-20286.752 grad(E)=8.155 E(BOND)=1382.898 E(ANGL)=59.429 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1335.162 E(ELEC)=-24280.631 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 8 ------ stepsize= 0.0010 -----------------------
| Etotal =-20939.599 grad(E)=11.457 E(BOND)=1150.008 E(ANGL)=164.106 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1412.208 E(ELEC)=-24882.311 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-20939.600 grad(E)=11.440 E(BOND)=1150.006 E(ANGL)=163.350 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1411.999 E(ELEC)=-24881.346 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 10 ------ stepsize= 0.0004 -----------------------
| Etotal =-21653.722 grad(E)=9.005 E(BOND)=1100.517 E(ANGL)=141.031 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1490.036 E(ELEC)=-25601.696 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-21653.907 grad(E)=8.894 E(BOND)=1097.488 E(ANGL)=134.861 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1487.970 E(ELEC)=-25590.616 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 12 ------ stepsize= 0.0004 -----------------------
| Etotal =-21928.526 grad(E)=7.088 E(BOND)=660.489 E(ANGL)=101.816 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1464.543 E(ELEC)=-25371.765 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 13 ------ stepsize= -0.0001 -----------------------
| Etotal =-21947.248 grad(E)=5.599 E(BOND)=724.069 E(ANGL)=60.023 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1468.468 E(ELEC)=-25416.199 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 14 ------ stepsize= 0.0003 -----------------------
| Etotal =-22070.060 grad(E)=4.609 E(BOND)=571.548 E(ANGL)=28.741 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1462.381 E(ELEC)=-25349.121 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 15 ------ stepsize= 0.0003 -----------------------
| Etotal =-22105.823 grad(E)=5.449 E(BOND)=473.112 E(ANGL)=35.405 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1457.789 E(ELEC)=-25288.520 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 16 ------ stepsize= 0.0006 -----------------------
| Etotal =-22214.187 grad(E)=6.143 E(BOND)=353.834 E(ANGL)=185.534 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1430.334 E(ELEC)=-25400.279 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 17 ------ stepsize= -0.0001 -----------------------
| Etotal =-22222.110 grad(E)=5.249 E(BOND)=372.916 E(ANGL)=130.333 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1435.418 E(ELEC)=-25377.167 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 18 ------ stepsize= 0.0005 -----------------------
| Etotal =-22385.586 grad(E)=4.951 E(BOND)=296.501 E(ANGL)=127.887 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1423.073 E(ELEC)=-25449.438 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 19 ------ stepsize= 0.0012 -----------------------
| Etotal =-22556.558 grad(E)=6.923 E(BOND)=299.660 E(ANGL)=143.893 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1412.187 E(ELEC)=-25628.688 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 20 ------ stepsize= 0.0008 -----------------------
| Etotal =-22893.875 grad(E)=8.081 E(BOND)=561.748 E(ANGL)=96.566 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1365.752 E(ELEC)=-26134.331 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 21 ------ stepsize= 0.0000 -----------------------
| Etotal =-22893.908 grad(E)=8.130 E(BOND)=565.755 E(ANGL)=97.794 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1365.558 E(ELEC)=-26139.406 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 881574 intra-atom interactions
--------------- cycle= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-23131.187 grad(E)=5.903 E(BOND)=1011.748 E(ANGL)=60.460 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1306.635 E(ELEC)=-26726.421 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 23 ------ stepsize= -0.0001 -----------------------
| Etotal =-23155.124 grad(E)=4.782 E(BOND)=869.372 E(ANGL)=32.110 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1317.319 E(ELEC)=-26590.315 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 24 ------ stepsize= 0.0004 -----------------------
| Etotal =-23234.421 grad(E)=4.257 E(BOND)=780.744 E(ANGL)=33.998 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1309.150 E(ELEC)=-26574.704 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 25 ------ stepsize= 0.0005 -----------------------
| Etotal =-23273.956 grad(E)=4.991 E(BOND)=711.623 E(ANGL)=52.875 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1298.907 E(ELEC)=-26553.751 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 26 ------ stepsize= 0.0007 -----------------------
| Etotal =-23380.981 grad(E)=5.998 E(BOND)=535.837 E(ANGL)=84.876 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1305.462 E(ELEC)=-26523.546 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= -0.0001 -----------------------
| Etotal =-23382.473 grad(E)=5.578 E(BOND)=550.605 E(ANGL)=72.767 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1304.397 E(ELEC)=-26526.633 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 28 ------ stepsize= 0.0004 -----------------------
| Etotal =-23540.302 grad(E)=5.077 E(BOND)=471.925 E(ANGL)=84.100 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1335.242 E(ELEC)=-26647.959 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 29 ------ stepsize= 0.0004 -----------------------
| Etotal =-23578.077 grad(E)=5.972 E(BOND)=465.379 E(ANGL)=120.949 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1372.559 E(ELEC)=-26753.354 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 30 ------ stepsize= 0.0006 -----------------------
| Etotal =-23614.082 grad(E)=8.500 E(BOND)=462.391 E(ANGL)=148.846 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1401.180 E(ELEC)=-26842.890 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 31 ------ stepsize= -0.0003 -----------------------
| Etotal =-23683.744 grad(E)=4.907 E(BOND)=451.503 E(ANGL)=63.078 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1386.371 E(ELEC)=-26801.086 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 32 ------ stepsize= 0.0003 -----------------------
| Etotal =-23785.723 grad(E)=4.249 E(BOND)=487.683 E(ANGL)=49.276 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1398.046 E(ELEC)=-26937.118 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 33 ------ stepsize= 0.0010 -----------------------
| Etotal =-23882.435 grad(E)=5.826 E(BOND)=704.691 E(ANGL)=76.154 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1443.874 E(ELEC)=-27323.544 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 34 ------ stepsize= -0.0002 -----------------------
| Etotal =-23889.731 grad(E)=5.020 E(BOND)=645.960 E(ANGL)=59.113 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1432.907 E(ELEC)=-27244.101 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 35 ------ stepsize= 0.0011 -----------------------
| Etotal =-24001.938 grad(E)=6.503 E(BOND)=931.881 E(ANGL)=106.206 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1514.219 E(ELEC)=-27770.635 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 36 ------ stepsize= -0.0003 -----------------------
| Etotal =-24019.067 grad(E)=5.295 E(BOND)=828.446 E(ANGL)=71.662 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1486.553 E(ELEC)=-27622.118 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 882411 intra-atom interactions
--------------- cycle= 37 ------ stepsize= 0.0006 -----------------------
| Etotal =-24192.045 grad(E)=4.721 E(BOND)=709.953 E(ANGL)=37.611 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1547.721 E(ELEC)=-27703.722 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 38 ------ stepsize= 0.0002 -----------------------
| Etotal =-24204.001 grad(E)=5.579 E(BOND)=689.665 E(ANGL)=49.465 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1573.682 E(ELEC)=-27733.203 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 39 ------ stepsize= 0.0007 -----------------------
| Etotal =-24269.830 grad(E)=6.731 E(BOND)=671.771 E(ANGL)=150.996 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1695.383 E(ELEC)=-28004.371 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 40 ------ stepsize= -0.0003 -----------------------
| Etotal =-24321.674 grad(E)=4.794 E(BOND)=647.602 E(ANGL)=72.276 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1642.965 E(ELEC)=-27900.908 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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 |
-------------------------------------------------------------------------------
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 9181
X-PLOR> vector do (refx=x) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refy=y) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refz=z) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> restraints harmonic
HARMonic> exponent = 2
HARMonic> end
X-PLOR> vector do (harmonic = 0) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (harmonic = 10) (not name h*)
SELRPN: 3542 atoms have been selected out of 9181
X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO)
SELRPN: 0 atoms have been selected out of 9181
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z )
SELRPN: 0 atoms have been selected out of 9181
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X )
SELRPN: 0 atoms have been selected out of 9181
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y )
SELRPN: 0 atoms have been selected out of 9181
X-PLOR>
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
CONS> interaction ( resname ANI) ( resname ANI)
SELRPN: 0 atoms have been selected out of 9181
SELRPN: 0 atoms have been selected out of 9181
CONS> end
X-PLOR>
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 27543
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 22053 exclusions, 7197 interactions(1-4) and 14856 GB exclusions
NBONDS: found 882699 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 =-24321.674 grad(E)=4.794 E(BOND)=647.602 E(ANGL)=72.276 |
| E(DIHE)=1170.395 E(IMPR)=0.018 E(VDW )=1642.965 E(ELEC)=-27900.908 |
| E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.529 |
| 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= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-24331.459 grad(E)=4.591 E(BOND)=643.028 E(ANGL)=69.610 |
| E(DIHE)=1170.191 E(IMPR)=0.018 E(VDW )=1639.976 E(ELEC)=-27899.947 |
| E(HARM)=0.001 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=40.366 |
| 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= 3 ------ stepsize= 0.0001 -----------------------
| Etotal =-24400.195 grad(E)=3.264 E(BOND)=613.277 E(ANGL)=52.699 |
| E(DIHE)=1168.359 E(IMPR)=0.061 E(VDW )=1613.440 E(ELEC)=-27891.295 |
| E(HARM)=0.112 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=38.923 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0002 -----------------------
| Etotal =-24437.804 grad(E)=4.180 E(BOND)=606.734 E(ANGL)=51.535 |
| E(DIHE)=1165.683 E(IMPR)=0.257 E(VDW )=1575.573 E(ELEC)=-27878.559 |
| E(HARM)=0.605 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=36.867 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-24583.022 grad(E)=3.214 E(BOND)=572.207 E(ANGL)=63.421 |
| E(DIHE)=1161.765 E(IMPR)=1.588 E(VDW )=1511.215 E(ELEC)=-27932.360 |
| E(HARM)=2.116 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=32.469 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0007 -----------------------
| Etotal =-24689.797 grad(E)=5.043 E(BOND)=610.312 E(ANGL)=117.969 |
| E(DIHE)=1155.013 E(IMPR)=7.221 E(VDW )=1405.158 E(ELEC)=-28030.687 |
| E(HARM)=8.563 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=25.420 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0007 -----------------------
| Etotal =-24927.899 grad(E)=6.164 E(BOND)=553.130 E(ANGL)=260.711 |
| E(DIHE)=1146.207 E(IMPR)=26.843 E(VDW )=1286.864 E(ELEC)=-28261.597 |
| E(HARM)=29.733 E(CDIH)=12.806 E(NCS )=0.000 E(NOE )=17.404 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0000 -----------------------
| Etotal =-24928.675 grad(E)=5.824 E(BOND)=547.710 E(ANGL)=250.042 |
| E(DIHE)=1146.609 E(IMPR)=25.476 E(VDW )=1292.290 E(ELEC)=-28249.284 |
| E(HARM)=28.195 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=17.752 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0005 -----------------------
| Etotal =-25133.677 grad(E)=4.570 E(BOND)=468.045 E(ANGL)=310.851 |
| E(DIHE)=1139.687 E(IMPR)=51.252 E(VDW )=1224.961 E(ELEC)=-28411.751 |
| E(HARM)=61.722 E(CDIH)=8.907 E(NCS )=0.000 E(NOE )=12.650 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= -0.0001 -----------------------
| Etotal =-25137.656 grad(E)=3.979 E(BOND)=458.560 E(ANGL)=297.805 |
| E(DIHE)=1140.374 E(IMPR)=47.651 E(VDW )=1231.505 E(ELEC)=-28392.342 |
| E(HARM)=56.817 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=13.123 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0005 -----------------------
| Etotal =-25247.542 grad(E)=3.283 E(BOND)=515.527 E(ANGL)=305.757 |
| E(DIHE)=1138.237 E(IMPR)=52.764 E(VDW )=1212.454 E(ELEC)=-28558.711 |
| E(HARM)=70.558 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=11.877 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0001 -----------------------
| Etotal =-25250.836 grad(E)=3.819 E(BOND)=542.968 E(ANGL)=309.617 |
| E(DIHE)=1137.818 E(IMPR)=53.913 E(VDW )=1208.982 E(ELEC)=-28592.947 |
| E(HARM)=73.696 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=11.669 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0005 -----------------------
| Etotal =-25365.530 grad(E)=3.323 E(BOND)=695.115 E(ANGL)=277.214 |
| E(DIHE)=1137.222 E(IMPR)=53.620 E(VDW )=1194.966 E(ELEC)=-28824.977 |
| E(HARM)=87.902 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=11.757 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0001 -----------------------
| Etotal =-25367.662 grad(E)=3.735 E(BOND)=731.210 E(ANGL)=274.566 |
| E(DIHE)=1137.167 E(IMPR)=53.709 E(VDW )=1193.127 E(ELEC)=-28861.340 |
| E(HARM)=90.405 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=11.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0006 -----------------------
| Etotal =-25447.780 grad(E)=4.251 E(BOND)=820.674 E(ANGL)=211.301 |
| E(DIHE)=1136.977 E(IMPR)=50.439 E(VDW )=1192.337 E(ELEC)=-28980.779 |
| E(HARM)=105.632 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=13.161 |
| 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= 16 ------ stepsize= -0.0001 -----------------------
| Etotal =-25453.957 grad(E)=3.358 E(BOND)=785.426 E(ANGL)=219.389 |
| E(DIHE)=1136.939 E(IMPR)=50.913 E(VDW )=1192.061 E(ELEC)=-28955.535 |
| E(HARM)=102.043 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=12.820 |
| 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= 17 ------ stepsize= 0.0005 -----------------------
| Etotal =-25544.927 grad(E)=2.854 E(BOND)=738.661 E(ANGL)=199.669 |
| E(DIHE)=1137.327 E(IMPR)=47.093 E(VDW )=1199.923 E(ELEC)=-28993.543 |
| E(HARM)=109.676 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=14.033 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0003 -----------------------
| Etotal =-25558.098 grad(E)=3.802 E(BOND)=736.161 E(ANGL)=199.055 |
| E(DIHE)=1137.751 E(IMPR)=45.539 E(VDW )=1205.254 E(ELEC)=-29014.621 |
| E(HARM)=114.729 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=14.844 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0006 -----------------------
| Etotal =-25639.056 grad(E)=3.503 E(BOND)=608.614 E(ANGL)=201.594 |
| E(DIHE)=1139.134 E(IMPR)=41.495 E(VDW )=1228.442 E(ELEC)=-29010.069 |
| E(HARM)=127.926 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=17.518 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= -0.0001 -----------------------
| Etotal =-25643.289 grad(E)=2.867 E(BOND)=618.976 E(ANGL)=196.809 |
| E(DIHE)=1138.816 E(IMPR)=41.973 E(VDW )=1223.740 E(ELEC)=-29010.935 |
| E(HARM)=125.162 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=16.968 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0005 -----------------------
| Etotal =-25694.224 grad(E)=2.628 E(BOND)=544.255 E(ANGL)=180.449 |
| E(DIHE)=1137.984 E(IMPR)=39.779 E(VDW )=1234.182 E(ELEC)=-28982.732 |
| E(HARM)=129.964 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=17.816 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0001 -----------------------
| Etotal =-25694.876 grad(E)=2.888 E(BOND)=539.421 E(ANGL)=179.180 |
| E(DIHE)=1137.887 E(IMPR)=39.546 E(VDW )=1235.604 E(ELEC)=-28979.153 |
| E(HARM)=130.653 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=17.932 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0005 -----------------------
| Etotal =-25761.198 grad(E)=2.533 E(BOND)=514.440 E(ANGL)=174.688 |
| E(DIHE)=1135.742 E(IMPR)=37.797 E(VDW )=1245.876 E(ELEC)=-29027.561 |
| E(HARM)=136.463 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=18.280 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0002 -----------------------
| Etotal =-25767.026 grad(E)=3.219 E(BOND)=518.427 E(ANGL)=177.451 |
| E(DIHE)=1134.959 E(IMPR)=37.322 E(VDW )=1250.473 E(ELEC)=-29046.702 |
| E(HARM)=139.220 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=18.466 |
| 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= 25 ------ stepsize= 0.0006 -----------------------
| Etotal =-25846.831 grad(E)=2.852 E(BOND)=538.227 E(ANGL)=181.567 |
| E(DIHE)=1131.959 E(IMPR)=36.853 E(VDW )=1266.884 E(ELEC)=-29174.012 |
| E(HARM)=150.097 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=18.749 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 883069 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 26 ------ stepsize= 0.0001 -----------------------
| Etotal =-25847.736 grad(E)=3.139 E(BOND)=546.016 E(ANGL)=184.318 |
| E(DIHE)=1131.649 E(IMPR)=36.899 E(VDW )=1269.090 E(ELEC)=-29189.113 |
| E(HARM)=151.615 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=18.811 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0006 -----------------------
| Etotal =-25910.378 grad(E)=3.333 E(BOND)=602.829 E(ANGL)=183.221 |
| E(DIHE)=1127.766 E(IMPR)=38.640 E(VDW )=1286.813 E(ELEC)=-29339.125 |
| E(HARM)=167.229 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=18.714 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= -0.0001 -----------------------
| Etotal =-25912.631 grad(E)=2.807 E(BOND)=585.506 E(ANGL)=180.657 |
| E(DIHE)=1128.305 E(IMPR)=38.247 E(VDW )=1283.744 E(ELEC)=-29315.522 |
| E(HARM)=164.493 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=18.697 |
| 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= 29 ------ stepsize= 0.0005 -----------------------
| Etotal =-25968.430 grad(E)=2.502 E(BOND)=645.212 E(ANGL)=192.203 |
| E(DIHE)=1125.270 E(IMPR)=40.699 E(VDW )=1293.688 E(ELEC)=-29462.950 |
| E(HARM)=176.876 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=18.245 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =-25968.699 grad(E)=2.664 E(BOND)=652.653 E(ANGL)=193.662 |
| E(DIHE)=1125.060 E(IMPR)=40.917 E(VDW )=1294.505 E(ELEC)=-29473.935 |
| E(HARM)=177.878 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=18.220 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0006 -----------------------
| Etotal =-26028.384 grad(E)=2.620 E(BOND)=691.826 E(ANGL)=199.380 |
| E(DIHE)=1122.381 E(IMPR)=44.120 E(VDW )=1304.034 E(ELEC)=-29602.625 |
| E(HARM)=191.985 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=17.607 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0001 -----------------------
| Etotal =-26029.811 grad(E)=3.036 E(BOND)=705.876 E(ANGL)=202.060 |
| E(DIHE)=1121.919 E(IMPR)=44.790 E(VDW )=1305.976 E(ELEC)=-29625.979 |
| E(HARM)=194.757 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=17.518 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0005 -----------------------
| Etotal =-26109.407 grad(E)=2.580 E(BOND)=689.644 E(ANGL)=199.192 |
| E(DIHE)=1118.612 E(IMPR)=48.723 E(VDW )=1311.746 E(ELEC)=-29712.794 |
| E(HARM)=214.811 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=16.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0002 -----------------------
| Etotal =-26117.573 grad(E)=3.429 E(BOND)=700.219 E(ANGL)=204.070 |
| E(DIHE)=1117.276 E(IMPR)=50.788 E(VDW )=1315.249 E(ELEC)=-29751.184 |
| E(HARM)=224.572 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=16.286 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0006 -----------------------
| Etotal =-26211.540 grad(E)=2.936 E(BOND)=655.287 E(ANGL)=242.589 |
| E(DIHE)=1113.168 E(IMPR)=57.499 E(VDW )=1325.456 E(ELEC)=-29886.741 |
| E(HARM)=260.277 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=15.638 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0000 -----------------------
| Etotal =-26211.979 grad(E)=3.135 E(BOND)=656.108 E(ANGL)=246.992 |
| E(DIHE)=1112.900 E(IMPR)=58.077 E(VDW )=1326.432 E(ELEC)=-29896.735 |
| E(HARM)=263.143 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=15.620 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0006 -----------------------
| Etotal =-26271.726 grad(E)=3.459 E(BOND)=616.904 E(ANGL)=281.308 |
| E(DIHE)=1110.898 E(IMPR)=63.308 E(VDW )=1343.900 E(ELEC)=-30004.505 |
| E(HARM)=297.773 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=15.817 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= -0.0001 -----------------------
| Etotal =-26274.878 grad(E)=2.792 E(BOND)=613.463 E(ANGL)=272.604 |
| E(DIHE)=1111.224 E(IMPR)=62.234 E(VDW )=1340.415 E(ELEC)=-29984.695 |
| E(HARM)=291.054 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=15.729 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 883784 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 39 ------ stepsize= 0.0005 -----------------------
| Etotal =-26333.846 grad(E)=2.346 E(BOND)=583.998 E(ANGL)=270.489 |
| E(DIHE)=1109.589 E(IMPR)=64.177 E(VDW )=1351.171 E(ELEC)=-30044.765 |
| E(HARM)=313.499 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=15.820 |
| 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= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-26336.949 grad(E)=2.861 E(BOND)=585.848 E(ANGL)=272.308 |
| E(DIHE)=1109.148 E(IMPR)=64.874 E(VDW )=1354.548 E(ELEC)=-30062.225 |
| E(HARM)=320.389 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=15.908 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 27543
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-26657.338 grad(E)=2.942 E(BOND)=585.848 E(ANGL)=272.308 |
| E(DIHE)=1109.148 E(IMPR)=64.874 E(VDW )=1354.548 E(ELEC)=-30062.225 |
| E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=15.908 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-26666.687 grad(E)=2.575 E(BOND)=582.803 E(ANGL)=271.371 |
| E(DIHE)=1109.015 E(IMPR)=64.881 E(VDW )=1353.678 E(ELEC)=-30066.404 |
| E(HARM)=0.003 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=15.868 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0003 -----------------------
| Etotal =-26695.732 grad(E)=2.224 E(BOND)=591.039 E(ANGL)=269.053 |
| E(DIHE)=1108.156 E(IMPR)=64.969 E(VDW )=1348.007 E(ELEC)=-30094.299 |
| E(HARM)=0.176 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=15.616 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-26728.886 grad(E)=1.639 E(BOND)=602.487 E(ANGL)=257.940 |
| E(DIHE)=1107.596 E(IMPR)=65.066 E(VDW )=1344.286 E(ELEC)=-30123.832 |
| E(HARM)=0.458 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=15.335 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0003 -----------------------
| Etotal =-26740.608 grad(E)=2.417 E(BOND)=631.286 E(ANGL)=250.837 |
| E(DIHE)=1107.077 E(IMPR)=65.304 E(VDW )=1340.715 E(ELEC)=-30154.628 |
| E(HARM)=1.034 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=15.087 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0006 -----------------------
| Etotal =-26792.166 grad(E)=2.216 E(BOND)=654.251 E(ANGL)=242.406 |
| E(DIHE)=1106.437 E(IMPR)=66.222 E(VDW )=1337.041 E(ELEC)=-30220.743 |
| E(HARM)=3.192 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=14.744 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0001 -----------------------
| Etotal =-26793.254 grad(E)=2.553 E(BOND)=662.659 E(ANGL)=243.108 |
| E(DIHE)=1106.368 E(IMPR)=66.463 E(VDW )=1336.606 E(ELEC)=-30231.792 |
| E(HARM)=3.712 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=14.715 |
| 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= 8 ------ stepsize= 0.0006 -----------------------
| Etotal =-26841.493 grad(E)=2.482 E(BOND)=669.204 E(ANGL)=264.452 |
| E(DIHE)=1104.775 E(IMPR)=69.108 E(VDW )=1332.125 E(ELEC)=-30309.001 |
| E(HARM)=8.735 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=14.513 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-26841.795 grad(E)=2.295 E(BOND)=666.259 E(ANGL)=261.881 |
| E(DIHE)=1104.876 E(IMPR)=68.872 E(VDW )=1332.342 E(ELEC)=-30303.357 |
| E(HARM)=8.273 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=14.517 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0005 -----------------------
| Etotal =-26881.719 grad(E)=2.114 E(BOND)=640.406 E(ANGL)=273.650 |
| E(DIHE)=1104.371 E(IMPR)=71.252 E(VDW )=1334.217 E(ELEC)=-30336.735 |
| E(HARM)=13.618 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=14.547 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-26881.735 grad(E)=2.156 E(BOND)=640.471 E(ANGL)=274.013 |
| E(DIHE)=1104.363 E(IMPR)=71.307 E(VDW )=1334.277 E(ELEC)=-30337.411 |
| E(HARM)=13.746 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=14.549 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0006 -----------------------
| Etotal =-26921.764 grad(E)=2.087 E(BOND)=608.204 E(ANGL)=281.362 |
| E(DIHE)=1103.997 E(IMPR)=73.773 E(VDW )=1337.082 E(ELEC)=-30362.822 |
| E(HARM)=20.209 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=14.600 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0001 -----------------------
| Etotal =-26922.535 grad(E)=2.392 E(BOND)=607.257 E(ANGL)=283.384 |
| E(DIHE)=1103.951 E(IMPR)=74.205 E(VDW )=1337.690 E(ELEC)=-30366.878 |
| E(HARM)=21.404 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=14.620 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0005 -----------------------
| Etotal =-26968.962 grad(E)=2.125 E(BOND)=589.888 E(ANGL)=294.810 |
| E(DIHE)=1102.138 E(IMPR)=78.046 E(VDW )=1338.733 E(ELEC)=-30419.980 |
| E(HARM)=31.589 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=14.529 |
| 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= 15 ------ stepsize= 0.0001 -----------------------
| Etotal =-26969.848 grad(E)=2.435 E(BOND)=591.569 E(ANGL)=298.020 |
| E(DIHE)=1101.876 E(IMPR)=78.700 E(VDW )=1339.129 E(ELEC)=-30428.449 |
| E(HARM)=33.472 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=14.529 |
| 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= 16 ------ stepsize= 0.0006 -----------------------
| Etotal =-27021.571 grad(E)=2.220 E(BOND)=585.117 E(ANGL)=312.949 |
| E(DIHE)=1099.831 E(IMPR)=84.006 E(VDW )=1345.386 E(ELEC)=-30514.323 |
| E(HARM)=49.046 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=14.359 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0001 -----------------------
| Etotal =-27022.005 grad(E)=2.430 E(BOND)=587.538 E(ANGL)=315.578 |
| E(DIHE)=1099.649 E(IMPR)=84.574 E(VDW )=1346.180 E(ELEC)=-30522.991 |
| E(HARM)=50.836 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=14.354 |
| 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= 18 ------ stepsize= 0.0006 -----------------------
| Etotal =-27065.956 grad(E)=2.614 E(BOND)=616.590 E(ANGL)=334.605 |
| E(DIHE)=1098.144 E(IMPR)=91.141 E(VDW )=1356.206 E(ELEC)=-30652.662 |
| E(HARM)=72.049 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=14.250 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= -0.0001 -----------------------
| Etotal =-27067.031 grad(E)=2.241 E(BOND)=607.481 E(ANGL)=330.917 |
| E(DIHE)=1098.319 E(IMPR)=90.216 E(VDW )=1354.685 E(ELEC)=-30635.185 |
| E(HARM)=68.917 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=14.248 |
| 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= 20 ------ stepsize= 0.0006 -----------------------
| Etotal =-27108.041 grad(E)=2.319 E(BOND)=652.381 E(ANGL)=342.903 |
| E(DIHE)=1096.018 E(IMPR)=94.202 E(VDW )=1361.474 E(ELEC)=-30758.107 |
| E(HARM)=86.398 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=13.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0000 -----------------------
| Etotal =-27108.254 grad(E)=2.492 E(BOND)=658.161 E(ANGL)=344.255 |
| E(DIHE)=1095.849 E(IMPR)=94.530 E(VDW )=1362.070 E(ELEC)=-30767.697 |
| E(HARM)=87.873 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=13.757 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-27165.731 grad(E)=2.181 E(BOND)=688.582 E(ANGL)=351.442 |
| E(DIHE)=1093.308 E(IMPR)=97.543 E(VDW )=1370.900 E(ELEC)=-30892.400 |
| E(HARM)=108.875 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=13.244 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0003 -----------------------
| Etotal =-27176.415 grad(E)=3.206 E(BOND)=727.511 E(ANGL)=361.016 |
| E(DIHE)=1091.780 E(IMPR)=99.783 E(VDW )=1377.616 E(ELEC)=-30974.963 |
| E(HARM)=124.404 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=12.983 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0005 -----------------------
| Etotal =-27256.188 grad(E)=2.471 E(BOND)=742.889 E(ANGL)=379.128 |
| E(DIHE)=1088.673 E(IMPR)=104.268 E(VDW )=1394.308 E(ELEC)=-31149.587 |
| E(HARM)=167.894 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=12.679 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0001 -----------------------
| Etotal =-27258.461 grad(E)=2.879 E(BOND)=755.082 E(ANGL)=385.321 |
| E(DIHE)=1088.125 E(IMPR)=105.303 E(VDW )=1398.180 E(ELEC)=-31184.936 |
| E(HARM)=177.644 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=12.658 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 884872 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 26 ------ stepsize= 0.0006 -----------------------
| Etotal =-27319.611 grad(E)=2.996 E(BOND)=725.702 E(ANGL)=415.278 |
| E(DIHE)=1084.968 E(IMPR)=108.112 E(VDW )=1412.636 E(ELEC)=-31307.334 |
| E(HARM)=225.698 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=12.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0000 -----------------------
| Etotal =-27319.923 grad(E)=2.790 E(BOND)=724.365 E(ANGL)=412.603 |
| E(DIHE)=1085.164 E(IMPR)=107.902 E(VDW )=1411.549 E(ELEC)=-31299.104 |
| E(HARM)=222.255 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=12.583 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0005 -----------------------
| Etotal =-27381.029 grad(E)=2.583 E(BOND)=656.780 E(ANGL)=426.851 |
| E(DIHE)=1082.839 E(IMPR)=108.640 E(VDW )=1428.976 E(ELEC)=-31367.161 |
| E(HARM)=266.813 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=12.791 |
| 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= 29 ------ stepsize= 0.0000 -----------------------
| Etotal =-27381.237 grad(E)=2.737 E(BOND)=655.304 E(ANGL)=428.265 |
| E(DIHE)=1082.702 E(IMPR)=108.705 E(VDW )=1430.150 E(ELEC)=-31371.437 |
| E(HARM)=269.763 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=12.810 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0006 -----------------------
| Etotal =-27439.423 grad(E)=2.588 E(BOND)=602.739 E(ANGL)=423.950 |
| E(DIHE)=1081.050 E(IMPR)=108.034 E(VDW )=1453.593 E(ELEC)=-31442.806 |
| E(HARM)=317.245 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=13.525 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0000 -----------------------
| Etotal =-27439.429 grad(E)=2.561 E(BOND)=602.821 E(ANGL)=423.908 |
| E(DIHE)=1081.065 E(IMPR)=108.036 E(VDW )=1453.339 E(ELEC)=-31442.073 |
| E(HARM)=316.733 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=13.516 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0006 -----------------------
| Etotal =-27497.654 grad(E)=2.379 E(BOND)=595.729 E(ANGL)=409.642 |
| E(DIHE)=1079.409 E(IMPR)=106.161 E(VDW )=1474.404 E(ELEC)=-31539.887 |
| E(HARM)=359.126 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=14.248 |
| 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= 33 ------ stepsize= 0.0001 -----------------------
| Etotal =-27498.759 grad(E)=2.729 E(BOND)=600.280 E(ANGL)=408.894 |
| E(DIHE)=1079.176 E(IMPR)=105.964 E(VDW )=1477.997 E(ELEC)=-31555.479 |
| E(HARM)=366.267 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=14.388 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0006 -----------------------
| Etotal =-27546.602 grad(E)=2.675 E(BOND)=641.490 E(ANGL)=388.415 |
| E(DIHE)=1077.374 E(IMPR)=104.318 E(VDW )=1507.289 E(ELEC)=-31704.640 |
| E(HARM)=418.966 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=15.526 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= -0.0001 -----------------------
| Etotal =-27548.503 grad(E)=2.199 E(BOND)=627.886 E(ANGL)=389.982 |
| E(DIHE)=1077.624 E(IMPR)=104.473 E(VDW )=1502.207 E(ELEC)=-31680.123 |
| E(HARM)=409.912 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=15.307 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0005 -----------------------
| Etotal =-27582.807 grad(E)=1.749 E(BOND)=663.837 E(ANGL)=375.626 |
| E(DIHE)=1077.309 E(IMPR)=104.052 E(VDW )=1520.561 E(ELEC)=-31781.099 |
| E(HARM)=437.174 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=16.151 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0000 -----------------------
| Etotal =-27582.948 grad(E)=1.860 E(BOND)=667.936 E(ANGL)=374.991 |
| E(DIHE)=1077.296 E(IMPR)=104.041 E(VDW )=1521.866 E(ELEC)=-31788.013 |
| E(HARM)=439.104 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=16.215 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0005 -----------------------
| Etotal =-27606.266 grad(E)=1.867 E(BOND)=697.619 E(ANGL)=363.644 |
| E(DIHE)=1076.704 E(IMPR)=104.065 E(VDW )=1536.863 E(ELEC)=-31862.502 |
| E(HARM)=458.188 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=16.639 |
| 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= 39 ------ stepsize= 0.0000 -----------------------
| Etotal =-27606.330 grad(E)=1.771 E(BOND)=695.188 E(ANGL)=364.021 |
| E(DIHE)=1076.731 E(IMPR)=104.057 E(VDW )=1536.092 E(ELEC)=-31858.779 |
| E(HARM)=457.208 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=16.616 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0005 -----------------------
| Etotal =-27633.369 grad(E)=1.494 E(BOND)=704.079 E(ANGL)=357.017 |
| E(DIHE)=1075.638 E(IMPR)=104.417 E(VDW )=1545.434 E(ELEC)=-31910.005 |
| E(HARM)=471.123 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=16.517 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR>
X-PLOR> vector do (mass =50) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (mass=1000) (resname ani)
SELRPN: 0 atoms have been selected out of 9181
X-PLOR> vector do (fbeta = 0) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani)
SELRPN: 9181 atoms have been selected out of 9181
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3542 atoms have been selected out of 9181
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06779 -4.86967 -11.86614
velocity [A/ps] : 0.00187 0.01612 0.00361
ang. mom. [amu A/ps] : 148380.60050 40013.12571 4214.36176
kin. ener. [Kcal/mol] : 0.15161
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06779 -4.86967 -11.86614
velocity [A/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)=-25362.171 E(kin)=2742.321 temperature=100.207 |
| Etotal =-28104.492 grad(E)=1.551 E(BOND)=704.079 E(ANGL)=357.017 |
| E(DIHE)=1075.638 E(IMPR)=104.417 E(VDW )=1545.434 E(ELEC)=-31910.005 |
| E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=16.517 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 885977 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886725 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-22868.354 E(kin)=2408.627 temperature=88.013 |
| Etotal =-25276.981 grad(E)=16.171 E(BOND)=1494.929 E(ANGL)=928.850 |
| E(DIHE)=1068.128 E(IMPR)=151.038 E(VDW )=1527.011 E(ELEC)=-31368.534 |
| E(HARM)=893.509 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=21.124 |
| 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)=-23809.891 E(kin)=2333.967 temperature=85.285 |
| Etotal =-26143.858 grad(E)=13.214 E(BOND)=1188.220 E(ANGL)=769.934 |
| E(DIHE)=1070.978 E(IMPR)=127.754 E(VDW )=1627.007 E(ELEC)=-31638.226 |
| E(HARM)=685.588 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=19.725 |
| 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)=793.499 E(kin)=279.619 temperature=10.218 |
| Etotal =652.336 grad(E)=2.348 E(BOND)=155.123 E(ANGL)=129.120 |
| E(DIHE)=2.008 E(IMPR)=12.850 E(VDW )=64.013 E(ELEC)=184.050 |
| E(HARM)=307.799 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=1.118 |
| 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 887182 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887359 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-23170.963 E(kin)=2776.496 temperature=101.456 |
| Etotal =-25947.459 grad(E)=15.191 E(BOND)=1130.860 E(ANGL)=930.116 |
| E(DIHE)=1069.810 E(IMPR)=160.778 E(VDW )=1709.224 E(ELEC)=-31815.357 |
| E(HARM)=840.235 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=20.576 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-22966.765 E(kin)=2799.561 temperature=102.298 |
| Etotal =-25766.325 grad(E)=14.433 E(BOND)=1253.617 E(ANGL)=871.820 |
| E(DIHE)=1070.116 E(IMPR)=160.246 E(VDW )=1612.555 E(ELEC)=-31671.691 |
| E(HARM)=909.814 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=21.419 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=107.408 E(kin)=197.520 temperature=7.218 |
| Etotal =224.325 grad(E)=1.560 E(BOND)=134.907 E(ANGL)=97.490 |
| E(DIHE)=2.268 E(IMPR)=4.166 E(VDW )=50.413 E(ELEC)=166.092 |
| E(HARM)=43.088 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=1.657 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-23388.328 E(kin)=2566.764 temperature=93.792 |
| Etotal =-25955.092 grad(E)=13.824 E(BOND)=1220.918 E(ANGL)=820.877 |
| E(DIHE)=1070.547 E(IMPR)=144.000 E(VDW )=1619.781 E(ELEC)=-31654.958 |
| E(HARM)=797.701 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=20.572 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=705.907 E(kin)=335.849 temperature=12.272 |
| Etotal =523.034 grad(E)=2.084 E(BOND)=148.999 E(ANGL)=125.233 |
| E(DIHE)=2.185 E(IMPR)=18.846 E(VDW )=58.067 E(ELEC)=176.098 |
| E(HARM)=246.714 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=1.648 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 887155 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886986 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886764 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-23217.401 E(kin)=2884.906 temperature=105.417 |
| Etotal =-26102.307 grad(E)=12.965 E(BOND)=1191.361 E(ANGL)=763.594 |
| E(DIHE)=1083.040 E(IMPR)=149.808 E(VDW )=1550.353 E(ELEC)=-31715.562 |
| E(HARM)=849.931 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=19.463 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23202.004 E(kin)=2747.613 temperature=100.400 |
| Etotal =-25949.617 grad(E)=14.038 E(BOND)=1228.332 E(ANGL)=827.536 |
| E(DIHE)=1076.919 E(IMPR)=153.337 E(VDW )=1641.883 E(ELEC)=-31730.623 |
| E(HARM)=825.414 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=21.772 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.744 E(kin)=162.572 temperature=5.941 |
| Etotal =156.177 grad(E)=1.289 E(BOND)=118.650 E(ANGL)=68.159 |
| E(DIHE)=4.589 E(IMPR)=3.896 E(VDW )=59.220 E(ELEC)=48.259 |
| E(HARM)=16.984 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=1.977 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-23326.220 E(kin)=2627.047 temperature=95.995 |
| Etotal =-25953.267 grad(E)=13.895 E(BOND)=1223.390 E(ANGL)=823.096 |
| E(DIHE)=1072.671 E(IMPR)=147.112 E(VDW )=1627.149 E(ELEC)=-31680.180 |
| E(HARM)=806.939 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=20.972 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=583.229 E(kin)=302.117 temperature=11.040 |
| Etotal =436.478 grad(E)=1.860 E(BOND)=139.662 E(ANGL)=109.608 |
| E(DIHE)=4.384 E(IMPR)=16.162 E(VDW )=59.375 E(ELEC)=150.739 |
| E(HARM)=202.102 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=1.853 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 886841 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 886980 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887084 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-23354.859 E(kin)=2628.869 temperature=96.061 |
| Etotal =-25983.728 grad(E)=14.372 E(BOND)=1315.730 E(ANGL)=810.747 |
| E(DIHE)=1091.054 E(IMPR)=141.141 E(VDW )=1630.547 E(ELEC)=-31805.261 |
| E(HARM)=804.611 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=20.380 |
| 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)=-23304.347 E(kin)=2756.657 temperature=100.731 |
| Etotal =-26061.004 grad(E)=13.956 E(BOND)=1212.927 E(ANGL)=806.152 |
| E(DIHE)=1089.220 E(IMPR)=144.517 E(VDW )=1592.961 E(ELEC)=-31760.332 |
| E(HARM)=827.303 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=20.352 |
| 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)=31.974 E(kin)=116.289 temperature=4.249 |
| Etotal =109.395 grad(E)=0.771 E(BOND)=86.323 E(ANGL)=43.167 |
| E(DIHE)=2.195 E(IMPR)=2.376 E(VDW )=31.858 E(ELEC)=38.027 |
| E(HARM)=11.678 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=2.333 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-23320.752 E(kin)=2659.449 temperature=97.179 |
| Etotal =-25980.201 grad(E)=13.910 E(BOND)=1220.774 E(ANGL)=818.860 |
| E(DIHE)=1076.808 E(IMPR)=146.463 E(VDW )=1618.602 E(ELEC)=-31700.218 |
| E(HARM)=812.030 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=20.817 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=505.433 E(kin)=273.836 temperature=10.006 |
| Etotal =384.777 grad(E)=1.657 E(BOND)=128.501 E(ANGL)=97.623 |
| E(DIHE)=8.184 E(IMPR)=14.092 E(VDW )=55.830 E(ELEC)=136.410 |
| E(HARM)=175.345 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=2.002 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06632 -4.86844 -11.86481
velocity [A/ps] : 0.00810 -0.00536 -0.00222
ang. mom. [amu A/ps] : 50800.04016 -92576.10806 -68510.89718
kin. ener. [Kcal/mol] : 0.05445
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: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3542 atoms have been selected out of 9181
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06632 -4.86844 -11.86481
velocity [A/ps] : -0.00523 -0.00030 0.01821
ang. mom. [amu A/ps] : -83785.82249-406749.75898-190681.80569
kin. ener. [Kcal/mol] : 0.19697
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06632 -4.86844 -11.86481
velocity [A/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)=-21325.659 E(kin)=5462.679 temperature=199.611 |
| Etotal =-26788.339 grad(E)=14.098 E(BOND)=1315.730 E(ANGL)=810.747 |
| E(DIHE)=1091.054 E(IMPR)=141.141 E(VDW )=1630.547 E(ELEC)=-31805.261 |
| E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=20.380 |
| 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 887693 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888081 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-17703.575 E(kin)=5137.837 temperature=187.741 |
| Etotal =-22841.411 grad(E)=23.637 E(BOND)=2416.366 E(ANGL)=1523.178 |
| E(DIHE)=1088.768 E(IMPR)=172.446 E(VDW )=1518.060 E(ELEC)=-31209.909 |
| E(HARM)=1614.305 E(CDIH)=11.615 E(NCS )=0.000 E(NOE )=23.760 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-19097.649 E(kin)=4882.920 temperature=178.426 |
| Etotal =-23980.569 grad(E)=21.174 E(BOND)=2001.566 E(ANGL)=1308.964 |
| E(DIHE)=1089.125 E(IMPR)=152.664 E(VDW )=1669.859 E(ELEC)=-31512.356 |
| E(HARM)=1272.327 E(CDIH)=9.053 E(NCS )=0.000 E(NOE )=28.229 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1177.805 E(kin)=354.854 temperature=12.967 |
| Etotal =973.142 grad(E)=1.883 E(BOND)=195.979 E(ANGL)=160.296 |
| E(DIHE)=2.264 E(IMPR)=9.842 E(VDW )=103.160 E(ELEC)=232.474 |
| E(HARM)=555.523 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=3.279 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 888325 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888473 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-17804.104 E(kin)=5503.597 temperature=201.106 |
| Etotal =-23307.701 grad(E)=23.420 E(BOND)=2064.914 E(ANGL)=1560.767 |
| E(DIHE)=1084.548 E(IMPR)=176.713 E(VDW )=1777.103 E(ELEC)=-31465.212 |
| E(HARM)=1461.427 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=23.984 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17716.905 E(kin)=5501.294 temperature=201.022 |
| Etotal =-23218.199 grad(E)=22.653 E(BOND)=2168.612 E(ANGL)=1472.738 |
| E(DIHE)=1085.669 E(IMPR)=177.696 E(VDW )=1676.232 E(ELEC)=-31382.741 |
| E(HARM)=1543.201 E(CDIH)=9.688 E(NCS )=0.000 E(NOE )=30.706 |
| 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)=39.068 E(kin)=190.341 temperature=6.955 |
| Etotal =190.298 grad(E)=1.110 E(BOND)=124.464 E(ANGL)=109.082 |
| E(DIHE)=1.920 E(IMPR)=2.506 E(VDW )=73.996 E(ELEC)=95.384 |
| E(HARM)=42.434 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=4.998 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-18407.277 E(kin)=5192.107 temperature=189.724 |
| Etotal =-23599.384 grad(E)=21.914 E(BOND)=2085.089 E(ANGL)=1390.851 |
| E(DIHE)=1087.397 E(IMPR)=165.180 E(VDW )=1673.046 E(ELEC)=-31447.549 |
| E(HARM)=1407.764 E(CDIH)=9.370 E(NCS )=0.000 E(NOE )=29.467 |
| 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 100 steps -----------------------
| E(kin)+E(total)=1082.123 E(kin)=420.324 temperature=15.359 |
| Etotal =798.068 grad(E)=1.714 E(BOND)=184.189 E(ANGL)=159.694 |
| E(DIHE)=2.719 E(IMPR)=14.430 E(VDW )=89.827 E(ELEC)=189.133 |
| E(HARM)=416.589 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=4.405 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 887751 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887331 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887245 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-17783.930 E(kin)=5526.858 temperature=201.956 |
| Etotal =-23310.788 grad(E)=22.201 E(BOND)=2137.576 E(ANGL)=1410.601 |
| E(DIHE)=1089.713 E(IMPR)=161.002 E(VDW )=1627.788 E(ELEC)=-31265.302 |
| E(HARM)=1481.029 E(CDIH)=13.663 E(NCS )=0.000 E(NOE )=33.141 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17819.289 E(kin)=5468.613 temperature=199.828 |
| Etotal =-23287.902 grad(E)=22.515 E(BOND)=2147.923 E(ANGL)=1442.741 |
| E(DIHE)=1090.697 E(IMPR)=166.083 E(VDW )=1702.664 E(ELEC)=-31323.372 |
| E(HARM)=1447.159 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=28.677 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.499 E(kin)=148.770 temperature=5.436 |
| Etotal =146.075 grad(E)=0.878 E(BOND)=100.070 E(ANGL)=81.550 |
| E(DIHE)=4.661 E(IMPR)=3.565 E(VDW )=52.482 E(ELEC)=64.803 |
| E(HARM)=14.488 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=3.560 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-18211.281 E(kin)=5284.276 temperature=193.092 |
| Etotal =-23495.557 grad(E)=22.114 E(BOND)=2106.034 E(ANGL)=1408.148 |
| E(DIHE)=1088.497 E(IMPR)=165.481 E(VDW )=1682.918 E(ELEC)=-31406.156 |
| E(HARM)=1420.896 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=29.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=926.106 E(kin)=377.026 temperature=13.777 |
| Etotal =673.261 grad(E)=1.515 E(BOND)=163.806 E(ANGL)=140.772 |
| E(DIHE)=3.820 E(IMPR)=11.968 E(VDW )=80.575 E(ELEC)=169.334 |
| E(HARM)=340.753 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=4.159 |
| 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 887186 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887378 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-18000.907 E(kin)=5622.584 temperature=205.454 |
| Etotal =-23623.491 grad(E)=21.572 E(BOND)=2123.212 E(ANGL)=1346.934 |
| E(DIHE)=1096.130 E(IMPR)=148.483 E(VDW )=1688.203 E(ELEC)=-31436.523 |
| E(HARM)=1378.359 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=27.132 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17866.553 E(kin)=5512.833 temperature=201.444 |
| Etotal =-23379.386 grad(E)=22.453 E(BOND)=2146.132 E(ANGL)=1425.202 |
| E(DIHE)=1094.971 E(IMPR)=157.310 E(VDW )=1690.651 E(ELEC)=-31393.456 |
| E(HARM)=1462.299 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=28.083 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=58.599 E(kin)=107.465 temperature=3.927 |
| Etotal =126.763 grad(E)=0.572 E(BOND)=80.928 E(ANGL)=57.421 |
| E(DIHE)=3.366 E(IMPR)=3.531 E(VDW )=33.847 E(ELEC)=73.933 |
| E(HARM)=31.993 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=2.676 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-18125.099 E(kin)=5341.415 temperature=195.180 |
| Etotal =-23466.514 grad(E)=22.199 E(BOND)=2116.058 E(ANGL)=1412.411 |
| E(DIHE)=1090.115 E(IMPR)=163.438 E(VDW )=1684.852 E(ELEC)=-31402.981 |
| E(HARM)=1431.247 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=28.924 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=816.330 E(kin)=345.389 temperature=12.621 |
| Etotal =588.650 grad(E)=1.351 E(BOND)=148.537 E(ANGL)=125.464 |
| E(DIHE)=4.651 E(IMPR)=11.093 E(VDW )=71.881 E(ELEC)=151.335 |
| E(HARM)=296.077 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=3.873 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06686 -4.87180 -11.86642
velocity [A/ps] : 0.00676 0.00037 0.02623
ang. mom. [amu A/ps] : 108535.10184-151173.68101 343051.53734
kin. ener. [Kcal/mol] : 0.40245
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: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3542 atoms have been selected out of 9181
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06686 -4.87180 -11.86642
velocity [A/ps] : -0.01137 -0.02779 -0.01121
ang. mom. [amu A/ps] : 23221.33710-171393.72664-173332.03778
kin. ener. [Kcal/mol] : 0.56350
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06686 -4.87180 -11.86642
velocity [A/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)=-16739.523 E(kin)=8262.327 temperature=301.913 |
| Etotal =-25001.850 grad(E)=21.179 E(BOND)=2123.212 E(ANGL)=1346.934 |
| E(DIHE)=1096.130 E(IMPR)=148.483 E(VDW )=1688.203 E(ELEC)=-31436.523 |
| E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=27.132 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 887709 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887996 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888130 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-12135.112 E(kin)=7923.341 temperature=289.526 |
| Etotal =-20058.453 grad(E)=29.423 E(BOND)=3251.884 E(ANGL)=2109.944 |
| E(DIHE)=1080.392 E(IMPR)=183.508 E(VDW )=1457.657 E(ELEC)=-30444.440 |
| E(HARM)=2249.290 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=39.296 |
| 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)=-14009.702 E(kin)=7456.334 temperature=272.461 |
| Etotal =-21466.036 grad(E)=27.091 E(BOND)=2851.576 E(ANGL)=1899.139 |
| E(DIHE)=1089.821 E(IMPR)=165.261 E(VDW )=1658.704 E(ELEC)=-30957.276 |
| E(HARM)=1777.313 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=36.958 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1531.823 E(kin)=413.733 temperature=15.118 |
| Etotal =1317.993 grad(E)=1.744 E(BOND)=246.680 E(ANGL)=185.401 |
| E(DIHE)=4.619 E(IMPR)=12.240 E(VDW )=130.220 E(ELEC)=331.839 |
| E(HARM)=763.805 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=3.134 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 888451 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888226 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-12224.486 E(kin)=8203.117 temperature=299.749 |
| Etotal =-20427.603 grad(E)=29.516 E(BOND)=3106.999 E(ANGL)=2189.835 |
| E(DIHE)=1085.701 E(IMPR)=198.078 E(VDW )=1886.221 E(ELEC)=-31056.848 |
| E(HARM)=2106.353 E(CDIH)=18.538 E(NCS )=0.000 E(NOE )=37.520 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12146.979 E(kin)=8233.768 temperature=300.869 |
| Etotal =-20380.747 grad(E)=28.762 E(BOND)=3130.152 E(ANGL)=2102.897 |
| E(DIHE)=1083.980 E(IMPR)=194.101 E(VDW )=1675.419 E(ELEC)=-30726.970 |
| E(HARM)=2108.190 E(CDIH)=13.024 E(NCS )=0.000 E(NOE )=38.459 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.057 E(kin)=169.517 temperature=6.194 |
| Etotal =170.343 grad(E)=0.799 E(BOND)=117.464 E(ANGL)=105.243 |
| E(DIHE)=2.531 E(IMPR)=7.084 E(VDW )=122.814 E(ELEC)=175.708 |
| E(HARM)=37.154 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=2.979 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13078.341 E(kin)=7845.051 temperature=286.665 |
| Etotal =-20923.392 grad(E)=27.926 E(BOND)=2990.864 E(ANGL)=2001.018 |
| E(DIHE)=1086.901 E(IMPR)=179.681 E(VDW )=1667.062 E(ELEC)=-30842.123 |
| E(HARM)=1942.752 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=37.708 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=1428.737 E(kin)=501.055 temperature=18.309 |
| Etotal =1085.138 grad(E)=1.593 E(BOND)=238.171 E(ANGL)=181.945 |
| E(DIHE)=4.733 E(IMPR)=17.548 E(VDW )=126.847 E(ELEC)=289.405 |
| E(HARM)=565.472 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=3.148 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 888125 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887799 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887498 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-12268.559 E(kin)=8176.359 temperature=298.771 |
| Etotal =-20444.918 grad(E)=28.657 E(BOND)=3140.128 E(ANGL)=2019.698 |
| E(DIHE)=1110.522 E(IMPR)=174.660 E(VDW )=1632.922 E(ELEC)=-30692.214 |
| E(HARM)=2115.061 E(CDIH)=14.042 E(NCS )=0.000 E(NOE )=40.264 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12283.221 E(kin)=8214.278 temperature=300.157 |
| Etotal =-20497.499 grad(E)=28.621 E(BOND)=3105.291 E(ANGL)=2079.708 |
| E(DIHE)=1096.367 E(IMPR)=184.176 E(VDW )=1773.113 E(ELEC)=-30858.101 |
| E(HARM)=2070.437 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=38.565 |
| 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)=25.925 E(kin)=132.923 temperature=4.857 |
| Etotal =130.489 grad(E)=0.633 E(BOND)=96.040 E(ANGL)=84.701 |
| E(DIHE)=9.091 E(IMPR)=9.135 E(VDW )=86.542 E(ELEC)=114.454 |
| E(HARM)=17.767 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=3.775 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12813.301 E(kin)=7968.127 temperature=291.162 |
| Etotal =-20781.428 grad(E)=28.158 E(BOND)=3029.006 E(ANGL)=2027.248 |
| E(DIHE)=1090.056 E(IMPR)=181.179 E(VDW )=1702.412 E(ELEC)=-30847.449 |
| E(HARM)=1985.314 E(CDIH)=12.812 E(NCS )=0.000 E(NOE )=37.994 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=1225.388 E(kin)=451.172 temperature=16.486 |
| Etotal =911.592 grad(E)=1.390 E(BOND)=209.287 E(ANGL)=160.738 |
| E(DIHE)=7.899 E(IMPR)=15.414 E(VDW )=125.390 E(ELEC)=245.480 |
| E(HARM)=465.726 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=3.394 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 887398 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887042 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12394.283 E(kin)=8493.385 temperature=310.356 |
| Etotal =-20887.669 grad(E)=27.337 E(BOND)=2887.404 E(ANGL)=1969.704 |
| E(DIHE)=1117.507 E(IMPR)=179.765 E(VDW )=1749.513 E(ELEC)=-30818.972 |
| E(HARM)=1980.006 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=35.022 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12328.130 E(kin)=8236.705 temperature=300.977 |
| Etotal =-20564.835 grad(E)=28.549 E(BOND)=3092.126 E(ANGL)=2058.392 |
| E(DIHE)=1114.496 E(IMPR)=178.625 E(VDW )=1667.574 E(ELEC)=-30795.908 |
| E(HARM)=2075.949 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=32.712 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=58.211 E(kin)=127.530 temperature=4.660 |
| Etotal =137.583 grad(E)=0.602 E(BOND)=96.400 E(ANGL)=70.853 |
| E(DIHE)=2.683 E(IMPR)=4.180 E(VDW )=69.959 E(ELEC)=93.563 |
| E(HARM)=45.710 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=4.418 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-12692.008 E(kin)=8035.271 temperature=293.616 |
| Etotal =-20727.279 grad(E)=28.256 E(BOND)=3044.786 E(ANGL)=2035.034 |
| E(DIHE)=1096.166 E(IMPR)=180.541 E(VDW )=1693.703 E(ELEC)=-30834.564 |
| E(HARM)=2007.972 E(CDIH)=12.409 E(NCS )=0.000 E(NOE )=36.673 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=1082.204 E(kin)=412.623 temperature=15.078 |
| Etotal =797.984 grad(E)=1.252 E(BOND)=189.529 E(ANGL)=144.272 |
| E(DIHE)=12.673 E(IMPR)=13.557 E(VDW )=115.078 E(ELEC)=218.819 |
| E(HARM)=405.880 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=4.331 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06511 -4.87094 -11.86480
velocity [A/ps] : 0.00506 -0.00594 0.02855
ang. mom. [amu A/ps] : -75093.26509-238512.92009 251306.03399
kin. ener. [Kcal/mol] : 0.48069
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: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3542 atoms have been selected out of 9181
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06511 -4.87094 -11.86480
velocity [A/ps] : 0.01618 -0.00842 0.02482
ang. mom. [amu A/ps] :-129159.86689-404980.82066-161679.00663
kin. ener. [Kcal/mol] : 0.52044
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06511 -4.87094 -11.86480
velocity [A/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)=-11925.829 E(kin)=10941.846 temperature=399.825 |
| Etotal =-22867.675 grad(E)=26.842 E(BOND)=2887.404 E(ANGL)=1969.704 |
| E(DIHE)=1117.507 E(IMPR)=179.765 E(VDW )=1749.513 E(ELEC)=-30818.972 |
| E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=35.022 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 887189 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887064 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887678 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-6522.364 E(kin)=10690.210 temperature=390.630 |
| Etotal =-17212.574 grad(E)=33.822 E(BOND)=4125.180 E(ANGL)=2764.433 |
| E(DIHE)=1112.934 E(IMPR)=202.553 E(VDW )=1546.374 E(ELEC)=-30019.022 |
| E(HARM)=2990.925 E(CDIH)=11.398 E(NCS )=0.000 E(NOE )=52.650 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8825.854 E(kin)=10060.442 temperature=367.618 |
| Etotal =-18886.296 grad(E)=31.887 E(BOND)=3703.788 E(ANGL)=2524.629 |
| E(DIHE)=1113.903 E(IMPR)=192.374 E(VDW )=1732.836 E(ELEC)=-30507.005 |
| E(HARM)=2293.152 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=46.028 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=1794.176 E(kin)=428.269 temperature=15.649 |
| Etotal =1587.674 grad(E)=1.699 E(BOND)=280.957 E(ANGL)=206.227 |
| E(DIHE)=1.893 E(IMPR)=8.670 E(VDW )=124.886 E(ELEC)=307.731 |
| E(HARM)=1006.653 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=5.116 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 888287 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888777 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 889167 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 889271 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-6503.616 E(kin)=10804.100 temperature=394.791 |
| Etotal =-17307.715 grad(E)=34.632 E(BOND)=4125.077 E(ANGL)=2882.845 |
| E(DIHE)=1093.978 E(IMPR)=214.332 E(VDW )=1918.145 E(ELEC)=-30330.223 |
| E(HARM)=2730.029 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=46.691 |
| 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)=-6541.452 E(kin)=10949.741 temperature=400.113 |
| Etotal =-17491.193 grad(E)=33.683 E(BOND)=4031.035 E(ANGL)=2772.225 |
| E(DIHE)=1096.760 E(IMPR)=214.779 E(VDW )=1631.540 E(ELEC)=-30024.805 |
| E(HARM)=2727.901 E(CDIH)=16.578 E(NCS )=0.000 E(NOE )=42.794 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.280 E(kin)=156.607 temperature=5.723 |
| Etotal =160.071 grad(E)=0.690 E(BOND)=108.026 E(ANGL)=112.963 |
| E(DIHE)=4.866 E(IMPR)=5.328 E(VDW )=134.406 E(ELEC)=136.758 |
| E(HARM)=68.436 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=5.206 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7683.653 E(kin)=10505.091 temperature=383.865 |
| Etotal =-18188.745 grad(E)=32.785 E(BOND)=3867.411 E(ANGL)=2648.427 |
| E(DIHE)=1105.332 E(IMPR)=203.577 E(VDW )=1682.188 E(ELEC)=-30265.905 |
| E(HARM)=2510.526 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=44.411 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=1707.490 E(kin)=549.257 temperature=20.070 |
| Etotal =1326.554 grad(E)=1.577 E(BOND)=268.470 E(ANGL)=207.294 |
| E(DIHE)=9.333 E(IMPR)=13.314 E(VDW )=139.269 E(ELEC)=338.865 |
| E(HARM)=745.834 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=5.408 |
| 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 889110 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888702 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888244 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-6568.773 E(kin)=10912.750 temperature=398.762 |
| Etotal =-17481.523 grad(E)=33.737 E(BOND)=4032.130 E(ANGL)=2679.060 |
| E(DIHE)=1099.481 E(IMPR)=208.276 E(VDW )=1693.867 E(ELEC)=-30005.493 |
| E(HARM)=2744.452 E(CDIH)=15.121 E(NCS )=0.000 E(NOE )=51.582 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6613.734 E(kin)=10957.063 temperature=400.381 |
| Etotal =-17570.798 grad(E)=33.588 E(BOND)=4023.513 E(ANGL)=2744.451 |
| E(DIHE)=1092.576 E(IMPR)=212.113 E(VDW )=1773.393 E(ELEC)=-30172.914 |
| E(HARM)=2687.320 E(CDIH)=17.359 E(NCS )=0.000 E(NOE )=51.391 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=53.262 E(kin)=139.390 temperature=5.093 |
| Etotal =140.668 grad(E)=0.646 E(BOND)=81.417 E(ANGL)=101.185 |
| E(DIHE)=2.800 E(IMPR)=3.168 E(VDW )=102.190 E(ELEC)=119.163 |
| E(HARM)=26.837 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=4.453 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-7327.014 E(kin)=10655.749 temperature=389.371 |
| Etotal =-17982.762 grad(E)=33.053 E(BOND)=3919.445 E(ANGL)=2680.435 |
| E(DIHE)=1101.080 E(IMPR)=206.422 E(VDW )=1712.589 E(ELEC)=-30234.908 |
| E(HARM)=2569.458 E(CDIH)=15.979 E(NCS )=0.000 E(NOE )=46.737 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=1482.906 E(kin)=502.985 temperature=18.380 |
| Etotal =1124.551 grad(E)=1.393 E(BOND)=235.956 E(ANGL)=184.687 |
| E(DIHE)=9.841 E(IMPR)=11.735 E(VDW )=135.130 E(ELEC)=288.458 |
| E(HARM)=614.843 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=6.077 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 887935 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887752 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 887566 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6796.435 E(kin)=11274.348 temperature=411.975 |
| Etotal =-18070.783 grad(E)=32.342 E(BOND)=3848.642 E(ANGL)=2582.803 |
| E(DIHE)=1128.378 E(IMPR)=216.492 E(VDW )=1751.296 E(ELEC)=-30211.201 |
| E(HARM)=2533.763 E(CDIH)=14.523 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6660.511 E(kin)=10992.415 temperature=401.673 |
| Etotal =-17652.925 grad(E)=33.532 E(BOND)=3996.807 E(ANGL)=2702.814 |
| E(DIHE)=1112.265 E(IMPR)=208.710 E(VDW )=1718.177 E(ELEC)=-30135.535 |
| E(HARM)=2675.955 E(CDIH)=16.704 E(NCS )=0.000 E(NOE )=51.177 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=70.363 E(kin)=124.190 temperature=4.538 |
| Etotal =151.533 grad(E)=0.649 E(BOND)=99.153 E(ANGL)=85.789 |
| E(DIHE)=7.767 E(IMPR)=3.378 E(VDW )=24.490 E(ELEC)=76.933 |
| E(HARM)=64.150 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=6.493 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7160.388 E(kin)=10739.915 temperature=392.446 |
| Etotal =-17900.303 grad(E)=33.172 E(BOND)=3938.786 E(ANGL)=2686.030 |
| E(DIHE)=1103.876 E(IMPR)=206.994 E(VDW )=1713.986 E(ELEC)=-30210.065 |
| E(HARM)=2596.082 E(CDIH)=16.160 E(NCS )=0.000 E(NOE )=47.847 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=1316.734 E(kin)=463.523 temperature=16.938 |
| Etotal =987.219 grad(E)=1.267 E(BOND)=212.924 E(ANGL)=165.879 |
| E(DIHE)=10.544 E(IMPR)=10.350 E(VDW )=117.690 E(ELEC)=256.393 |
| E(HARM)=535.424 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=6.476 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06552 -4.87024 -11.86311
velocity [A/ps] : -0.02113 -0.00801 0.01700
ang. mom. [amu A/ps] : -37288.06472-100290.37973 -82319.01662
kin. ener. [Kcal/mol] : 0.43881
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: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 3542 atoms have been selected out of 9181
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06552 -4.87024 -11.86311
velocity [A/ps] : -0.03457 0.02104 0.05920
ang. mom. [amu A/ps] : 137377.27035 604812.64274-612494.60940
kin. ener. [Kcal/mol] : 2.82097
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06552 -4.87024 -11.86311
velocity [A/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)=-6813.509 E(kin)=13791.036 temperature=503.937 |
| Etotal =-20604.545 grad(E)=31.868 E(BOND)=3848.642 E(ANGL)=2582.803 |
| E(DIHE)=1128.378 E(IMPR)=216.492 E(VDW )=1751.296 E(ELEC)=-30211.201 |
| E(HARM)=0.000 E(CDIH)=14.523 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 |
-------------------------------------------------------------------------------
NBONDS: found 888262 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888648 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888964 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-673.934 E(kin)=13397.953 temperature=489.573 |
| Etotal =-14071.887 grad(E)=38.052 E(BOND)=4998.760 E(ANGL)=3439.567 |
| E(DIHE)=1115.383 E(IMPR)=255.302 E(VDW )=1389.664 E(ELEC)=-29074.101 |
| E(HARM)=3727.926 E(CDIH)=22.042 E(NCS )=0.000 E(NOE )=53.570 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3453.271 E(kin)=12671.309 temperature=463.021 |
| Etotal =-16124.580 grad(E)=36.107 E(BOND)=4553.844 E(ANGL)=3158.021 |
| E(DIHE)=1122.173 E(IMPR)=225.312 E(VDW )=1670.655 E(ELEC)=-29740.280 |
| E(HARM)=2812.762 E(CDIH)=18.863 E(NCS )=0.000 E(NOE )=54.070 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=2073.594 E(kin)=460.138 temperature=16.814 |
| Etotal =1917.127 grad(E)=1.616 E(BOND)=295.190 E(ANGL)=229.888 |
| E(DIHE)=5.822 E(IMPR)=17.021 E(VDW )=203.870 E(ELEC)=402.664 |
| E(HARM)=1283.457 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=3.948 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 889381 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 889629 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 889742 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-963.305 E(kin)=13523.827 temperature=494.173 |
| Etotal =-14487.132 grad(E)=38.886 E(BOND)=5051.817 E(ANGL)=3628.517 |
| E(DIHE)=1093.374 E(IMPR)=255.773 E(VDW )=1744.362 E(ELEC)=-29529.696 |
| E(HARM)=3203.194 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=49.288 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-707.274 E(kin)=13738.150 temperature=502.004 |
| Etotal =-14445.424 grad(E)=38.047 E(BOND)=4968.245 E(ANGL)=3479.250 |
| E(DIHE)=1109.235 E(IMPR)=245.789 E(VDW )=1554.761 E(ELEC)=-29182.078 |
| E(HARM)=3307.948 E(CDIH)=20.758 E(NCS )=0.000 E(NOE )=50.667 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=135.130 E(kin)=165.575 temperature=6.050 |
| Etotal =230.871 grad(E)=0.698 E(BOND)=105.164 E(ANGL)=122.906 |
| E(DIHE)=10.824 E(IMPR)=3.818 E(VDW )=108.019 E(ELEC)=139.686 |
| E(HARM)=137.923 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=5.878 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2080.272 E(kin)=13204.730 temperature=482.513 |
| Etotal =-15285.002 grad(E)=37.077 E(BOND)=4761.044 E(ANGL)=3318.635 |
| E(DIHE)=1115.704 E(IMPR)=235.550 E(VDW )=1612.708 E(ELEC)=-29461.179 |
| E(HARM)=3060.355 E(CDIH)=19.811 E(NCS )=0.000 E(NOE )=52.369 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=2011.008 E(kin)=635.695 temperature=23.229 |
| Etotal =1602.882 grad(E)=1.578 E(BOND)=303.365 E(ANGL)=244.487 |
| E(DIHE)=10.834 E(IMPR)=16.030 E(VDW )=173.128 E(ELEC)=410.758 |
| E(HARM)=945.751 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=5.288 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 889673 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888954 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888605 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-1206.946 E(kin)=13695.175 temperature=500.434 |
| Etotal =-14902.121 grad(E)=37.196 E(BOND)=4759.386 E(ANGL)=3378.857 |
| E(DIHE)=1099.419 E(IMPR)=225.710 E(VDW )=1612.716 E(ELEC)=-29302.143 |
| E(HARM)=3249.457 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=57.211 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1116.822 E(kin)=13721.475 temperature=501.395 |
| Etotal =-14838.297 grad(E)=37.776 E(BOND)=4919.593 E(ANGL)=3388.790 |
| E(DIHE)=1090.706 E(IMPR)=232.469 E(VDW )=1716.317 E(ELEC)=-29476.171 |
| E(HARM)=3213.073 E(CDIH)=22.786 E(NCS )=0.000 E(NOE )=54.139 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=88.203 E(kin)=117.325 temperature=4.287 |
| Etotal =134.503 grad(E)=0.570 E(BOND)=91.640 E(ANGL)=109.966 |
| E(DIHE)=5.843 E(IMPR)=12.903 E(VDW )=72.949 E(ELEC)=72.414 |
| E(HARM)=16.085 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=3.036 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-1759.122 E(kin)=13376.978 temperature=488.807 |
| Etotal =-15136.100 grad(E)=37.310 E(BOND)=4813.894 E(ANGL)=3342.020 |
| E(DIHE)=1107.372 E(IMPR)=234.523 E(VDW )=1647.244 E(ELEC)=-29466.176 |
| E(HARM)=3111.261 E(CDIH)=20.802 E(NCS )=0.000 E(NOE )=52.959 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=1704.397 E(kin)=577.350 temperature=21.097 |
| Etotal =1327.853 grad(E)=1.370 E(BOND)=264.082 E(ANGL)=212.071 |
| E(DIHE)=15.116 E(IMPR)=15.130 E(VDW )=155.376 E(ELEC)=338.052 |
| E(HARM)=775.607 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=4.734 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 888327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888253 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888728 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 888892 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1085.512 E(kin)=13912.710 temperature=508.383 |
| Etotal =-14998.222 grad(E)=37.154 E(BOND)=4864.341 E(ANGL)=3246.556 |
| E(DIHE)=1122.269 E(IMPR)=218.092 E(VDW )=1674.554 E(ELEC)=-29323.420 |
| E(HARM)=3124.837 E(CDIH)=20.685 E(NCS )=0.000 E(NOE )=53.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1110.589 E(kin)=13671.258 temperature=499.560 |
| Etotal =-14781.846 grad(E)=37.750 E(BOND)=4894.860 E(ANGL)=3408.584 |
| E(DIHE)=1105.970 E(IMPR)=220.540 E(VDW )=1646.110 E(ELEC)=-29399.297 |
| E(HARM)=3263.268 E(CDIH)=21.428 E(NCS )=0.000 E(NOE )=56.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=43.467 E(kin)=130.660 temperature=4.774 |
| Etotal =133.236 grad(E)=0.590 E(BOND)=97.494 E(ANGL)=104.867 |
| E(DIHE)=9.767 E(IMPR)=6.372 E(VDW )=23.611 E(ELEC)=79.844 |
| E(HARM)=47.890 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=5.002 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1596.989 E(kin)=13450.548 temperature=491.495 |
| Etotal =-15047.537 grad(E)=37.420 E(BOND)=4834.136 E(ANGL)=3358.661 |
| E(DIHE)=1107.021 E(IMPR)=231.028 E(VDW )=1646.961 E(ELEC)=-29449.456 |
| E(HARM)=3149.263 E(CDIH)=20.959 E(NCS )=0.000 E(NOE )=53.892 |
| 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 200 steps -----------------------
| E(kin)+E(total)=1502.685 E(kin)=520.101 temperature=19.005 |
| Etotal =1162.052 grad(E)=1.237 E(BOND)=236.453 E(ANGL)=193.159 |
| E(DIHE)=13.985 E(IMPR)=14.782 E(VDW )=135.077 E(ELEC)=296.887 |
| E(HARM)=675.337 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=5.067 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : 0.01588 -0.00522 0.00830
ang. mom. [amu A/ps] :-146110.36289 737723.08460-549959.44981
kin. ener. [Kcal/mol] : 0.19108
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: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
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, $kharm - 4))
X-PLOR> vector do (refx=x) (not resname ANI)
X-PLOR> vector do (refy=y) (not resname ANI)
X-PLOR> vector do (refz=z) (not resname ANI)
X-PLOR> end loop heat
X-PLOR>
X-PLOR>
X-PLOR>
X-PLOR> ! refinement at high T:
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 9181
SELRPN: 0 atoms have been selected out of 9181
CONS> end
X-PLOR>
X-PLOR> vector do (harm = 0) (not resname ANI)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.01181 -0.02241 -0.02864
ang. mom. [amu A/ps] : 53197.44027 34780.59547-113160.29042
kin. ener. [Kcal/mol] : 0.80198
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 22053 exclusions, 7197 interactions(1-4) and 14856 GB exclusions
NBONDS: found 889316 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)=-2166.134 E(kin)=13712.387 temperature=501.063 |
| Etotal =-15878.521 grad(E)=36.715 E(BOND)=4864.341 E(ANGL)=3246.556 |
| E(DIHE)=3366.808 E(IMPR)=218.092 E(VDW )=1674.554 E(ELEC)=-29323.420 |
| E(HARM)=0.000 E(CDIH)=20.685 E(NCS )=0.000 E(NOE )=53.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 889129 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 889400 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 889638 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 890102 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-1864.009 E(kin)=13628.752 temperature=498.007 |
| Etotal =-15492.761 grad(E)=36.790 E(BOND)=4611.758 E(ANGL)=3647.500 |
| E(DIHE)=2824.561 E(IMPR)=263.079 E(VDW )=1379.507 E(ELEC)=-28316.600 |
| E(HARM)=0.000 E(CDIH)=35.190 E(NCS )=0.000 E(NOE )=62.244 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2014.354 E(kin)=13643.661 temperature=498.552 |
| Etotal =-15658.015 grad(E)=36.478 E(BOND)=4666.494 E(ANGL)=3492.574 |
| E(DIHE)=3045.152 E(IMPR)=239.651 E(VDW )=1715.249 E(ELEC)=-28904.423 |
| E(HARM)=0.000 E(CDIH)=24.530 E(NCS )=0.000 E(NOE )=62.759 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=180.038 E(kin)=163.686 temperature=5.981 |
| Etotal =231.218 grad(E)=0.370 E(BOND)=123.915 E(ANGL)=101.020 |
| E(DIHE)=148.837 E(IMPR)=14.321 E(VDW )=184.870 E(ELEC)=363.477 |
| E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=4.556 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 890734 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 891643 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 892588 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 893745 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 895024 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2189.510 E(kin)=13578.573 temperature=496.173 |
| Etotal =-15768.084 grad(E)=37.007 E(BOND)=4619.167 E(ANGL)=3762.118 |
| E(DIHE)=2710.317 E(IMPR)=323.219 E(VDW )=944.673 E(ELEC)=-28245.455 |
| E(HARM)=0.000 E(CDIH)=27.937 E(NCS )=0.000 E(NOE )=89.940 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2050.817 E(kin)=13725.865 temperature=501.555 |
| Etotal =-15776.682 grad(E)=36.431 E(BOND)=4605.947 E(ANGL)=3621.886 |
| E(DIHE)=2747.250 E(IMPR)=294.376 E(VDW )=1058.676 E(ELEC)=-28221.154 |
| E(HARM)=0.000 E(CDIH)=28.703 E(NCS )=0.000 E(NOE )=87.636 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=122.534 E(kin)=119.778 temperature=4.377 |
| Etotal =160.299 grad(E)=0.422 E(BOND)=109.367 E(ANGL)=77.790 |
| E(DIHE)=27.592 E(IMPR)=15.035 E(VDW )=151.102 E(ELEC)=102.663 |
| E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=12.138 |
| 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)=-2032.585 E(kin)=13684.763 temperature=500.053 |
| Etotal =-15717.348 grad(E)=36.454 E(BOND)=4636.220 E(ANGL)=3557.230 |
| E(DIHE)=2896.201 E(IMPR)=267.013 E(VDW )=1386.962 E(ELEC)=-28562.789 |
| E(HARM)=0.000 E(CDIH)=26.616 E(NCS )=0.000 E(NOE )=75.198 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=155.069 E(kin)=149.196 temperature=5.452 |
| Etotal =207.604 grad(E)=0.398 E(BOND)=120.725 E(ANGL)=110.944 |
| E(DIHE)=183.421 E(IMPR)=31.053 E(VDW )=369.156 E(ELEC)=433.638 |
| E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=15.451 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 896352 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 898259 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 900081 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 902228 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 904587 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2497.403 E(kin)=13756.745 temperature=502.684 |
| Etotal =-16254.148 grad(E)=36.654 E(BOND)=4476.220 E(ANGL)=3755.397 |
| E(DIHE)=2671.001 E(IMPR)=330.717 E(VDW )=1152.023 E(ELEC)=-28742.662 |
| E(HARM)=0.000 E(CDIH)=23.179 E(NCS )=0.000 E(NOE )=79.977 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2344.636 E(kin)=13726.306 temperature=501.571 |
| Etotal =-16070.942 grad(E)=36.274 E(BOND)=4556.234 E(ANGL)=3642.996 |
| E(DIHE)=2690.106 E(IMPR)=327.124 E(VDW )=1070.709 E(ELEC)=-28473.178 |
| E(HARM)=0.000 E(CDIH)=33.245 E(NCS )=0.000 E(NOE )=81.822 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=107.075 E(kin)=113.262 temperature=4.139 |
| Etotal =159.664 grad(E)=0.452 E(BOND)=99.892 E(ANGL)=79.481 |
| E(DIHE)=18.002 E(IMPR)=7.927 E(VDW )=55.968 E(ELEC)=121.183 |
| E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=10.159 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2136.602 E(kin)=13698.611 temperature=500.559 |
| Etotal =-15835.213 grad(E)=36.394 E(BOND)=4609.558 E(ANGL)=3585.819 |
| E(DIHE)=2827.503 E(IMPR)=287.050 E(VDW )=1281.545 E(ELEC)=-28532.919 |
| E(HARM)=0.000 E(CDIH)=28.826 E(NCS )=0.000 E(NOE )=77.406 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=203.695 E(kin)=139.639 temperature=5.103 |
| Etotal =254.980 grad(E)=0.425 E(BOND)=120.267 E(ANGL)=109.298 |
| E(DIHE)=178.818 E(IMPR)=38.298 E(VDW )=337.818 E(ELEC)=363.374 |
| E(HARM)=0.000 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=14.259 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 906708 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 908480 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 911077 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 913195 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 915940 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3034.699 E(kin)=13903.210 temperature=508.036 |
| Etotal =-16937.910 grad(E)=35.649 E(BOND)=4369.443 E(ANGL)=3587.306 |
| E(DIHE)=2603.168 E(IMPR)=334.456 E(VDW )=1176.602 E(ELEC)=-29138.911 |
| E(HARM)=0.000 E(CDIH)=20.906 E(NCS )=0.000 E(NOE )=109.119 |
| 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)=-2806.803 E(kin)=13750.748 temperature=502.465 |
| Etotal =-16557.551 grad(E)=36.018 E(BOND)=4501.907 E(ANGL)=3635.635 |
| E(DIHE)=2644.083 E(IMPR)=337.333 E(VDW )=1134.666 E(ELEC)=-28931.837 |
| E(HARM)=0.000 E(CDIH)=26.065 E(NCS )=0.000 E(NOE )=94.598 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=131.863 E(kin)=115.662 temperature=4.226 |
| Etotal =173.378 grad(E)=0.463 E(BOND)=90.623 E(ANGL)=72.729 |
| E(DIHE)=25.978 E(IMPR)=11.090 E(VDW )=18.370 E(ELEC)=103.227 |
| E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=20.238 |
| 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)=-2304.152 E(kin)=13711.645 temperature=501.036 |
| Etotal =-16015.797 grad(E)=36.300 E(BOND)=4582.645 E(ANGL)=3598.273 |
| E(DIHE)=2781.648 E(IMPR)=299.621 E(VDW )=1244.825 E(ELEC)=-28632.648 |
| E(HARM)=0.000 E(CDIH)=28.135 E(NCS )=0.000 E(NOE )=81.704 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=345.955 E(kin)=135.936 temperature=4.967 |
| Etotal =392.566 grad(E)=0.465 E(BOND)=122.777 E(ANGL)=103.669 |
| E(DIHE)=174.524 E(IMPR)=40.061 E(VDW )=299.533 E(ELEC)=362.674 |
| E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=17.615 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 918565 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 921481 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 924094 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 927048 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 250 at 1.00000 ps --------------------------------
| E(kin)+E(total)=-3435.866 E(kin)=13790.868 temperature=503.931 |
| Etotal =-17226.734 grad(E)=35.359 E(BOND)=4454.638 E(ANGL)=3556.135 |
| E(DIHE)=2613.600 E(IMPR)=355.557 E(VDW )=1363.688 E(ELEC)=-29681.938 |
| E(HARM)=0.000 E(CDIH)=33.904 E(NCS )=0.000 E(NOE )=77.683 |
| 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)=-3273.892 E(kin)=13729.554 temperature=501.690 |
| Etotal =-17003.446 grad(E)=35.783 E(BOND)=4447.499 E(ANGL)=3626.443 |
| E(DIHE)=2605.354 E(IMPR)=339.605 E(VDW )=1297.269 E(ELEC)=-29437.603 |
| E(HARM)=0.000 E(CDIH)=29.233 E(NCS )=0.000 E(NOE )=88.754 |
| 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)=109.516 E(kin)=93.038 temperature=3.400 |
| Etotal =141.227 grad(E)=0.408 E(BOND)=75.043 E(ANGL)=66.898 |
| E(DIHE)=15.884 E(IMPR)=7.833 E(VDW )=60.238 E(ELEC)=142.755 |
| E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=10.798 |
| 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 250 steps -----------------------------
| E(kin)+E(total)=-2498.100 E(kin)=13715.227 temperature=501.167 |
| Etotal =-16213.327 grad(E)=36.197 E(BOND)=4555.616 E(ANGL)=3603.907 |
| E(DIHE)=2746.389 E(IMPR)=307.618 E(VDW )=1255.314 E(ELEC)=-28793.639 |
| E(HARM)=0.000 E(CDIH)=28.355 E(NCS )=0.000 E(NOE )=83.114 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 250 steps -----------------------
| E(kin)+E(total)=498.608 E(kin)=128.706 temperature=4.703 |
| Etotal =532.304 grad(E)=0.499 E(BOND)=126.917 E(ANGL)=98.081 |
| E(DIHE)=171.435 E(IMPR)=39.395 E(VDW )=270.077 E(ELEC)=461.491 |
| E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=16.719 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 930040 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 932829 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 935297 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 937625 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 940391 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 300 at 1.20000 ps --------------------------------
| E(kin)+E(total)=-3696.594 E(kin)=13702.935 temperature=500.717 |
| Etotal =-17399.529 grad(E)=35.212 E(BOND)=4457.379 E(ANGL)=3630.920 |
| E(DIHE)=2600.824 E(IMPR)=363.734 E(VDW )=1294.729 E(ELEC)=-29860.646 |
| E(HARM)=0.000 E(CDIH)=23.252 E(NCS )=0.000 E(NOE )=90.280 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3588.837 E(kin)=13711.482 temperature=501.030 |
| Etotal =-17300.319 grad(E)=35.562 E(BOND)=4414.274 E(ANGL)=3636.968 |
| E(DIHE)=2625.172 E(IMPR)=356.925 E(VDW )=1374.196 E(ELEC)=-29824.508 |
| E(HARM)=0.000 E(CDIH)=28.718 E(NCS )=0.000 E(NOE )=87.936 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=75.201 E(kin)=73.876 temperature=2.700 |
| Etotal =100.467 grad(E)=0.321 E(BOND)=73.454 E(ANGL)=66.763 |
| E(DIHE)=11.228 E(IMPR)=7.503 E(VDW )=46.883 E(ELEC)=94.467 |
| E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=5.061 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 300 steps -----------------------------
| E(kin)+E(total)=-2679.890 E(kin)=13714.603 temperature=501.144 |
| Etotal =-16394.492 grad(E)=36.091 E(BOND)=4532.059 E(ANGL)=3609.417 |
| E(DIHE)=2726.186 E(IMPR)=315.836 E(VDW )=1275.128 E(ELEC)=-28965.451 |
| E(HARM)=0.000 E(CDIH)=28.415 E(NCS )=0.000 E(NOE )=83.917 |
| 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 300 steps -----------------------
| E(kin)+E(total)=611.027 E(kin)=121.310 temperature=4.433 |
| Etotal =633.963 grad(E)=0.530 E(BOND)=130.756 E(ANGL)=94.399 |
| E(DIHE)=162.952 E(IMPR)=40.501 E(VDW )=251.225 E(ELEC)=571.455 |
| E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=15.506 |
| 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 943465 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 946201 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 949316 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 952321 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 350 at 1.40000 ps --------------------------------
| E(kin)+E(total)=-3761.996 E(kin)=13736.794 temperature=501.955 |
| Etotal =-17498.791 grad(E)=35.323 E(BOND)=4469.857 E(ANGL)=3522.063 |
| E(DIHE)=2573.526 E(IMPR)=359.489 E(VDW )=1363.859 E(ELEC)=-29896.120 |
| E(HARM)=0.000 E(CDIH)=35.591 E(NCS )=0.000 E(NOE )=72.944 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3704.432 E(kin)=13693.442 temperature=500.371 |
| Etotal =-17397.874 grad(E)=35.508 E(BOND)=4401.976 E(ANGL)=3633.412 |
| E(DIHE)=2596.563 E(IMPR)=359.456 E(VDW )=1276.494 E(ELEC)=-29776.507 |
| E(HARM)=0.000 E(CDIH)=29.864 E(NCS )=0.000 E(NOE )=80.867 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.452 E(kin)=56.348 temperature=2.059 |
| Etotal =62.506 grad(E)=0.189 E(BOND)=72.304 E(ANGL)=58.005 |
| E(DIHE)=14.273 E(IMPR)=6.635 E(VDW )=31.421 E(ELEC)=63.593 |
| E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=9.620 |
| 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 350 steps -----------------------------
| E(kin)+E(total)=-2826.253 E(kin)=13711.580 temperature=501.033 |
| Etotal =-16537.833 grad(E)=36.008 E(BOND)=4513.476 E(ANGL)=3612.845 |
| E(DIHE)=2707.669 E(IMPR)=322.067 E(VDW )=1275.323 E(ELEC)=-29081.316 |
| E(HARM)=0.000 E(CDIH)=28.622 E(NCS )=0.000 E(NOE )=83.482 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 350 steps -----------------------
| E(kin)+E(total)=669.793 E(kin)=114.552 temperature=4.186 |
| Etotal =684.347 grad(E)=0.536 E(BOND)=132.188 E(ANGL)=90.495 |
| E(DIHE)=157.628 E(IMPR)=40.562 E(VDW )=232.893 E(ELEC)=600.863 |
| E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=14.847 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 955064 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 957871 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 960689 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 963405 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 965863 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 400 at 1.60000 ps --------------------------------
| E(kin)+E(total)=-3851.705 E(kin)=13721.896 temperature=501.410 |
| Etotal =-17573.601 grad(E)=35.221 E(BOND)=4368.256 E(ANGL)=3643.705 |
| E(DIHE)=2617.628 E(IMPR)=351.591 E(VDW )=1368.090 E(ELEC)=-30029.165 |
| E(HARM)=0.000 E(CDIH)=26.644 E(NCS )=0.000 E(NOE )=79.651 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-3866.636 E(kin)=13693.122 temperature=500.359 |
| Etotal =-17559.758 grad(E)=35.390 E(BOND)=4385.590 E(ANGL)=3589.446 |
| E(DIHE)=2604.245 E(IMPR)=352.760 E(VDW )=1317.152 E(ELEC)=-29917.437 |
| E(HARM)=0.000 E(CDIH)=29.805 E(NCS )=0.000 E(NOE )=78.680 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.988 E(kin)=75.225 temperature=2.749 |
| Etotal =76.848 grad(E)=0.238 E(BOND)=78.193 E(ANGL)=54.859 |
| E(DIHE)=11.414 E(IMPR)=4.006 E(VDW )=28.500 E(ELEC)=60.770 |
| E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=4.421 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 400 steps -----------------------------
| E(kin)+E(total)=-2956.301 E(kin)=13709.273 temperature=500.949 |
| Etotal =-16665.573 grad(E)=35.930 E(BOND)=4497.490 E(ANGL)=3609.920 |
| E(DIHE)=2694.741 E(IMPR)=325.904 E(VDW )=1280.551 E(ELEC)=-29185.831 |
| E(HARM)=0.000 E(CDIH)=28.770 E(NCS )=0.000 E(NOE )=82.881 |
| 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 400 steps -----------------------
| E(kin)+E(total)=714.972 E(kin)=110.573 temperature=4.040 |
| Etotal =724.397 grad(E)=0.548 E(BOND)=133.576 E(ANGL)=87.188 |
| E(DIHE)=151.417 E(IMPR)=39.302 E(VDW )=218.522 E(ELEC)=626.763 |
| E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=14.066 |
| 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 968446 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 970670 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 973191 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 975720 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 978142 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 450 at 1.80000 ps --------------------------------
| E(kin)+E(total)=-4001.691 E(kin)=13731.757 temperature=501.771 |
| Etotal =-17733.448 grad(E)=35.217 E(BOND)=4425.826 E(ANGL)=3591.275 |
| E(DIHE)=2637.112 E(IMPR)=342.374 E(VDW )=1274.768 E(ELEC)=-30116.478 |
| E(HARM)=0.000 E(CDIH)=26.719 E(NCS )=0.000 E(NOE )=84.955 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3943.939 E(kin)=13702.636 temperature=500.707 |
| Etotal =-17646.575 grad(E)=35.360 E(BOND)=4374.046 E(ANGL)=3561.567 |
| E(DIHE)=2640.772 E(IMPR)=337.361 E(VDW )=1271.688 E(ELEC)=-29939.079 |
| E(HARM)=0.000 E(CDIH)=28.321 E(NCS )=0.000 E(NOE )=78.748 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.958 E(kin)=71.318 temperature=2.606 |
| Etotal =74.325 grad(E)=0.195 E(BOND)=76.453 E(ANGL)=48.451 |
| E(DIHE)=10.631 E(IMPR)=12.513 E(VDW )=39.076 E(ELEC)=70.341 |
| E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=7.533 |
| 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 450 steps -----------------------------
| E(kin)+E(total)=-3066.038 E(kin)=13708.535 temperature=500.922 |
| Etotal =-16774.574 grad(E)=35.867 E(BOND)=4483.774 E(ANGL)=3604.547 |
| E(DIHE)=2688.744 E(IMPR)=327.177 E(VDW )=1279.567 E(ELEC)=-29269.525 |
| E(HARM)=0.000 E(CDIH)=28.720 E(NCS )=0.000 E(NOE )=82.422 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 450 steps -----------------------
| E(kin)+E(total)=742.274 E(kin)=106.946 temperature=3.908 |
| Etotal =749.738 grad(E)=0.550 E(BOND)=134.218 E(ANGL)=85.140 |
| E(DIHE)=143.805 E(IMPR)=37.462 E(VDW )=206.455 E(ELEC)=637.002 |
| E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=13.559 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 980053 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 982425 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 984460 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 986582 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 988340 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 500 at 2.00000 ps --------------------------------
| E(kin)+E(total)=-4208.452 E(kin)=13822.392 temperature=505.083 |
| Etotal =-18030.844 grad(E)=34.781 E(BOND)=4313.023 E(ANGL)=3592.000 |
| E(DIHE)=2615.882 E(IMPR)=324.190 E(VDW )=1221.863 E(ELEC)=-30195.956 |
| E(HARM)=0.000 E(CDIH)=19.773 E(NCS )=0.000 E(NOE )=78.380 |
| 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)=-4126.997 E(kin)=13709.590 temperature=500.961 |
| Etotal =-17836.587 grad(E)=35.259 E(BOND)=4356.815 E(ANGL)=3630.043 |
| E(DIHE)=2625.359 E(IMPR)=330.925 E(VDW )=1255.713 E(ELEC)=-30133.097 |
| E(HARM)=0.000 E(CDIH)=26.465 E(NCS )=0.000 E(NOE )=71.190 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=79.408 E(kin)=68.610 temperature=2.507 |
| Etotal =95.440 grad(E)=0.193 E(BOND)=87.829 E(ANGL)=46.465 |
| E(DIHE)=10.032 E(IMPR)=12.584 E(VDW )=52.320 E(ELEC)=51.929 |
| E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=10.149 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 500 steps -----------------------------
| E(kin)+E(total)=-3172.134 E(kin)=13708.641 temperature=500.926 |
| Etotal =-16880.775 grad(E)=35.806 E(BOND)=4471.078 E(ANGL)=3607.097 |
| E(DIHE)=2682.406 E(IMPR)=327.552 E(VDW )=1277.181 E(ELEC)=-29355.882 |
| E(HARM)=0.000 E(CDIH)=28.495 E(NCS )=0.000 E(NOE )=81.299 |
| 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 500 steps -----------------------
| E(kin)+E(total)=773.183 E(kin)=103.752 temperature=3.791 |
| Etotal =779.946 grad(E)=0.556 E(BOND)=135.776 E(ANGL)=82.452 |
| E(DIHE)=137.781 E(IMPR)=35.779 E(VDW )=196.688 E(ELEC)=657.710 |
| E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=13.679 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 990289 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 992361 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 994774 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 997125 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 999358 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 550 at 2.20000 ps --------------------------------
| E(kin)+E(total)=-4220.823 E(kin)=13751.359 temperature=502.487 |
| Etotal =-17972.182 grad(E)=34.810 E(BOND)=4386.317 E(ANGL)=3535.127 |
| E(DIHE)=2584.034 E(IMPR)=340.680 E(VDW )=1170.021 E(ELEC)=-30105.611 |
| E(HARM)=0.000 E(CDIH)=34.564 E(NCS )=0.000 E(NOE )=82.686 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4224.643 E(kin)=13683.700 temperature=500.015 |
| Etotal =-17908.343 grad(E)=35.220 E(BOND)=4350.193 E(ANGL)=3589.663 |
| E(DIHE)=2597.134 E(IMPR)=318.463 E(VDW )=1156.861 E(ELEC)=-30024.525 |
| E(HARM)=0.000 E(CDIH)=27.693 E(NCS )=0.000 E(NOE )=76.175 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.932 E(kin)=73.382 temperature=2.681 |
| Etotal =78.774 grad(E)=0.341 E(BOND)=59.769 E(ANGL)=49.539 |
| E(DIHE)=12.580 E(IMPR)=7.684 E(VDW )=48.904 E(ELEC)=56.359 |
| E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=7.809 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 550 steps -----------------------------
| E(kin)+E(total)=-3267.817 E(kin)=13706.373 temperature=500.843 |
| Etotal =-16974.190 grad(E)=35.753 E(BOND)=4460.089 E(ANGL)=3605.512 |
| E(DIHE)=2674.654 E(IMPR)=326.726 E(VDW )=1266.243 E(ELEC)=-29416.668 |
| E(HARM)=0.000 E(CDIH)=28.422 E(NCS )=0.000 E(NOE )=80.833 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 550 steps -----------------------
| E(kin)+E(total)=796.912 E(kin)=101.621 temperature=3.713 |
| Etotal =800.527 grad(E)=0.566 E(BOND)=135.247 E(ANGL)=80.178 |
| E(DIHE)=133.690 E(IMPR)=34.293 E(VDW )=191.267 E(ELEC)=656.121 |
| E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=13.335 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1001574 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1003785 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1005820 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1007776 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 600 at 2.40000 ps --------------------------------
| E(kin)+E(total)=-4200.907 E(kin)=13744.331 temperature=502.230 |
| Etotal =-17945.238 grad(E)=35.168 E(BOND)=4313.224 E(ANGL)=3590.046 |
| E(DIHE)=2573.661 E(IMPR)=321.798 E(VDW )=1192.371 E(ELEC)=-30037.968 |
| E(HARM)=0.000 E(CDIH)=32.432 E(NCS )=0.000 E(NOE )=69.197 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4237.509 E(kin)=13682.155 temperature=499.958 |
| Etotal =-17919.664 grad(E)=35.181 E(BOND)=4341.162 E(ANGL)=3615.495 |
| E(DIHE)=2579.647 E(IMPR)=338.417 E(VDW )=1160.443 E(ELEC)=-30054.411 |
| E(HARM)=0.000 E(CDIH)=27.789 E(NCS )=0.000 E(NOE )=71.794 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.982 E(kin)=85.043 temperature=3.108 |
| Etotal =94.627 grad(E)=0.405 E(BOND)=72.466 E(ANGL)=67.149 |
| E(DIHE)=9.237 E(IMPR)=5.810 E(VDW )=23.477 E(ELEC)=65.991 |
| E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=4.426 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 600 steps -----------------------------
| E(kin)+E(total)=-3348.625 E(kin)=13704.355 temperature=500.769 |
| Etotal =-17052.980 grad(E)=35.705 E(BOND)=4450.178 E(ANGL)=3606.344 |
| E(DIHE)=2666.736 E(IMPR)=327.700 E(VDW )=1257.426 E(ELEC)=-29469.813 |
| E(HARM)=0.000 E(CDIH)=28.369 E(NCS )=0.000 E(NOE )=80.080 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 600 steps -----------------------
| E(kin)+E(total)=808.750 E(kin)=100.568 temperature=3.675 |
| Etotal =810.229 grad(E)=0.577 E(BOND)=135.223 E(ANGL)=79.223 |
| E(DIHE)=130.691 E(IMPR)=33.034 E(VDW )=185.568 E(ELEC)=652.726 |
| E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=13.072 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1010085 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1012519 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1014327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1016153 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1017716 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 650 at 2.60000 ps --------------------------------
| E(kin)+E(total)=-4131.479 E(kin)=13675.797 temperature=499.726 |
| Etotal =-17807.276 grad(E)=35.604 E(BOND)=4378.533 E(ANGL)=3691.458 |
| E(DIHE)=2571.266 E(IMPR)=340.358 E(VDW )=1037.282 E(ELEC)=-29921.201 |
| E(HARM)=0.000 E(CDIH)=33.591 E(NCS )=0.000 E(NOE )=61.436 |
| 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)=-4209.783 E(kin)=13676.257 temperature=499.743 |
| Etotal =-17886.041 grad(E)=35.216 E(BOND)=4339.672 E(ANGL)=3631.949 |
| E(DIHE)=2572.912 E(IMPR)=337.271 E(VDW )=1164.039 E(ELEC)=-30026.510 |
| E(HARM)=0.000 E(CDIH)=27.663 E(NCS )=0.000 E(NOE )=66.964 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.073 E(kin)=85.842 temperature=3.137 |
| Etotal =107.314 grad(E)=0.455 E(BOND)=62.424 E(ANGL)=69.320 |
| E(DIHE)=6.531 E(IMPR)=9.186 E(VDW )=48.527 E(ELEC)=79.628 |
| E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=4.347 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 650 steps -----------------------------
| E(kin)+E(total)=-3414.868 E(kin)=13702.194 temperature=500.690 |
| Etotal =-17117.061 grad(E)=35.668 E(BOND)=4441.678 E(ANGL)=3608.314 |
| E(DIHE)=2659.519 E(IMPR)=328.436 E(VDW )=1250.243 E(ELEC)=-29512.636 |
| E(HARM)=0.000 E(CDIH)=28.315 E(NCS )=0.000 E(NOE )=79.071 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 650 steps -----------------------
| E(kin)+E(total)=810.327 E(kin)=99.793 temperature=3.647 |
| Etotal =810.023 grad(E)=0.583 E(BOND)=134.334 E(ANGL)=78.801 |
| E(DIHE)=128.042 E(IMPR)=31.942 E(VDW )=180.519 E(ELEC)=644.803 |
| E(HARM)=0.000 E(CDIH)=5.979 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 |
-------------------------------------------------------------------------------
NBONDS: found 1019086 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1020288 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1021474 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1022713 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 700 at 2.80000 ps --------------------------------
| E(kin)+E(total)=-4221.157 E(kin)=13609.313 temperature=497.296 |
| Etotal =-17830.470 grad(E)=35.852 E(BOND)=4341.732 E(ANGL)=3750.446 |
| E(DIHE)=2562.097 E(IMPR)=319.811 E(VDW )=1072.385 E(ELEC)=-29977.119 |
| E(HARM)=0.000 E(CDIH)=23.963 E(NCS )=0.000 E(NOE )=76.214 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4209.532 E(kin)=13694.912 temperature=500.424 |
| Etotal =-17904.444 grad(E)=35.247 E(BOND)=4334.088 E(ANGL)=3628.070 |
| E(DIHE)=2557.890 E(IMPR)=334.286 E(VDW )=1060.803 E(ELEC)=-29918.172 |
| E(HARM)=0.000 E(CDIH)=28.235 E(NCS )=0.000 E(NOE )=70.356 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=37.037 E(kin)=69.841 temperature=2.552 |
| Etotal =74.635 grad(E)=0.309 E(BOND)=71.478 E(ANGL)=62.688 |
| E(DIHE)=9.711 E(IMPR)=5.193 E(VDW )=28.945 E(ELEC)=45.455 |
| E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=12.602 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 700 steps -----------------------------
| E(kin)+E(total)=-3471.629 E(kin)=13701.674 temperature=500.671 |
| Etotal =-17173.303 grad(E)=35.638 E(BOND)=4433.993 E(ANGL)=3609.725 |
| E(DIHE)=2652.260 E(IMPR)=328.854 E(VDW )=1236.711 E(ELEC)=-29541.603 |
| E(HARM)=0.000 E(CDIH)=28.309 E(NCS )=0.000 E(NOE )=78.448 |
| 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 700 steps -----------------------
| E(kin)+E(total)=807.286 E(kin)=97.976 temperature=3.580 |
| Etotal =806.715 grad(E)=0.578 E(BOND)=133.751 E(ANGL)=77.927 |
| E(DIHE)=126.156 E(IMPR)=30.848 E(VDW )=180.830 E(ELEC)=630.182 |
| E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=13.249 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1023889 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1025358 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1026630 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1028292 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1029459 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 750 at 3.00000 ps --------------------------------
| E(kin)+E(total)=-4407.006 E(kin)=13765.233 temperature=502.994 |
| Etotal =-18172.239 grad(E)=35.336 E(BOND)=4220.129 E(ANGL)=3581.102 |
| E(DIHE)=2554.951 E(IMPR)=330.076 E(VDW )=1115.718 E(ELEC)=-30070.344 |
| E(HARM)=0.000 E(CDIH)=25.603 E(NCS )=0.000 E(NOE )=70.525 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4291.514 E(kin)=13709.140 temperature=500.944 |
| Etotal =-18000.654 grad(E)=35.194 E(BOND)=4334.950 E(ANGL)=3602.815 |
| E(DIHE)=2574.264 E(IMPR)=336.339 E(VDW )=1105.072 E(ELEC)=-30062.063 |
| E(HARM)=0.000 E(CDIH)=24.856 E(NCS )=0.000 E(NOE )=83.113 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=55.010 E(kin)=72.700 temperature=2.657 |
| Etotal =102.517 grad(E)=0.323 E(BOND)=69.472 E(ANGL)=64.148 |
| E(DIHE)=11.193 E(IMPR)=6.383 E(VDW )=23.569 E(ELEC)=59.698 |
| E(HARM)=0.000 E(CDIH)=6.997 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 |
-------------------------------------------------------------------------------
--------------- averages for last 750 steps -----------------------------
| E(kin)+E(total)=-3526.288 E(kin)=13702.171 temperature=500.690 |
| Etotal =-17228.460 grad(E)=35.608 E(BOND)=4427.390 E(ANGL)=3609.264 |
| E(DIHE)=2647.060 E(IMPR)=329.353 E(VDW )=1227.935 E(ELEC)=-29576.300 |
| E(HARM)=0.000 E(CDIH)=28.079 E(NCS )=0.000 E(NOE )=78.759 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 750 steps -----------------------
| E(kin)+E(total)=806.406 E(kin)=96.515 temperature=3.527 |
| Etotal =806.657 grad(E)=0.575 E(BOND)=132.774 E(ANGL)=77.105 |
| E(DIHE)=123.456 E(IMPR)=29.906 E(VDW )=177.862 E(ELEC)=622.693 |
| E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=12.966 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1030710 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1032229 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1033737 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1035059 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 800 at 3.20000 ps --------------------------------
| E(kin)+E(total)=-4252.284 E(kin)=13725.749 temperature=501.551 |
| Etotal =-17978.033 grad(E)=35.472 E(BOND)=4270.009 E(ANGL)=3710.088 |
| E(DIHE)=2547.480 E(IMPR)=333.568 E(VDW )=943.253 E(ELEC)=-29867.344 |
| E(HARM)=0.000 E(CDIH)=25.515 E(NCS )=0.000 E(NOE )=59.397 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4333.212 E(kin)=13663.501 temperature=499.277 |
| Etotal =-17996.714 grad(E)=35.137 E(BOND)=4307.543 E(ANGL)=3612.085 |
| E(DIHE)=2541.134 E(IMPR)=336.543 E(VDW )=1029.413 E(ELEC)=-29917.677 |
| E(HARM)=0.000 E(CDIH)=26.436 E(NCS )=0.000 E(NOE )=67.810 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=74.132 E(kin)=69.210 temperature=2.529 |
| Etotal =90.245 grad(E)=0.173 E(BOND)=63.086 E(ANGL)=60.741 |
| E(DIHE)=13.366 E(IMPR)=6.591 E(VDW )=39.829 E(ELEC)=61.484 |
| E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=6.048 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 800 steps -----------------------------
| E(kin)+E(total)=-3576.721 E(kin)=13699.754 temperature=500.601 |
| Etotal =-17276.476 grad(E)=35.579 E(BOND)=4419.899 E(ANGL)=3609.440 |
| E(DIHE)=2640.440 E(IMPR)=329.802 E(VDW )=1215.528 E(ELEC)=-29597.636 |
| E(HARM)=0.000 E(CDIH)=27.976 E(NCS )=0.000 E(NOE )=78.075 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 800 steps -----------------------
| E(kin)+E(total)=805.073 E(kin)=95.499 temperature=3.490 |
| Etotal =803.193 grad(E)=0.570 E(BOND)=132.731 E(ANGL)=76.188 |
| E(DIHE)=122.300 E(IMPR)=29.055 E(VDW )=179.070 E(ELEC)=608.750 |
| E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=12.920 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1036488 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1037357 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1038493 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1039455 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 850 at 3.40000 ps --------------------------------
| E(kin)+E(total)=-4384.850 E(kin)=13666.148 temperature=499.373 |
| Etotal =-18050.999 grad(E)=35.190 E(BOND)=4227.771 E(ANGL)=3668.377 |
| E(DIHE)=2529.847 E(IMPR)=348.906 E(VDW )=907.619 E(ELEC)=-29821.224 |
| E(HARM)=0.000 E(CDIH)=18.787 E(NCS )=0.000 E(NOE )=68.918 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4426.333 E(kin)=13696.098 temperature=500.468 |
| Etotal =-18122.431 grad(E)=35.105 E(BOND)=4298.950 E(ANGL)=3605.751 |
| E(DIHE)=2529.096 E(IMPR)=339.601 E(VDW )=904.168 E(ELEC)=-29891.509 |
| E(HARM)=0.000 E(CDIH)=23.696 E(NCS )=0.000 E(NOE )=67.816 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=67.890 E(kin)=72.860 temperature=2.662 |
| Etotal =80.938 grad(E)=0.213 E(BOND)=49.581 E(ANGL)=43.396 |
| E(DIHE)=12.320 E(IMPR)=6.679 E(VDW )=46.409 E(ELEC)=66.877 |
| E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=10.164 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 850 steps -----------------------------
| E(kin)+E(total)=-3626.698 E(kin)=13699.539 temperature=500.593 |
| Etotal =-17326.238 grad(E)=35.551 E(BOND)=4412.785 E(ANGL)=3609.223 |
| E(DIHE)=2633.890 E(IMPR)=330.379 E(VDW )=1197.212 E(ELEC)=-29614.923 |
| E(HARM)=0.000 E(CDIH)=27.724 E(NCS )=0.000 E(NOE )=77.472 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 850 steps -----------------------
| E(kin)+E(total)=806.382 E(kin)=94.321 temperature=3.447 |
| Etotal =804.472 grad(E)=0.567 E(BOND)=132.422 E(ANGL)=74.664 |
| E(DIHE)=121.543 E(IMPR)=28.328 E(VDW )=188.875 E(ELEC)=594.830 |
| E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=13.000 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1040338 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1041127 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1041861 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1042805 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1043497 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 900 at 3.60000 ps --------------------------------
| E(kin)+E(total)=-4424.861 E(kin)=13626.103 temperature=497.910 |
| Etotal =-18050.964 grad(E)=35.276 E(BOND)=4319.626 E(ANGL)=3650.533 |
| E(DIHE)=2530.648 E(IMPR)=360.887 E(VDW )=1021.799 E(ELEC)=-30023.693 |
| E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=76.486 |
| 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)=-4432.564 E(kin)=13687.619 temperature=500.158 |
| Etotal =-18120.183 grad(E)=35.116 E(BOND)=4305.259 E(ANGL)=3624.838 |
| E(DIHE)=2524.244 E(IMPR)=356.662 E(VDW )=1033.082 E(ELEC)=-30056.115 |
| E(HARM)=0.000 E(CDIH)=23.873 E(NCS )=0.000 E(NOE )=67.973 |
| 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)=51.684 E(kin)=49.566 temperature=1.811 |
| Etotal =66.189 grad(E)=0.138 E(BOND)=60.525 E(ANGL)=35.045 |
| E(DIHE)=7.008 E(IMPR)=11.138 E(VDW )=50.204 E(ELEC)=92.508 |
| E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=5.174 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 900 steps -----------------------------
| E(kin)+E(total)=-3671.469 E(kin)=13698.877 temperature=500.569 |
| Etotal =-17370.346 grad(E)=35.527 E(BOND)=4406.811 E(ANGL)=3610.091 |
| E(DIHE)=2627.799 E(IMPR)=331.839 E(VDW )=1188.094 E(ELEC)=-29639.434 |
| E(HARM)=0.000 E(CDIH)=27.510 E(NCS )=0.000 E(NOE )=76.944 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 900 steps -----------------------
| E(kin)+E(total)=805.201 E(kin)=92.446 temperature=3.378 |
| Etotal =802.832 grad(E)=0.561 E(BOND)=131.801 E(ANGL)=73.116 |
| E(DIHE)=120.771 E(IMPR)=28.303 E(VDW )=187.737 E(ELEC)=587.243 |
| E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=12.878 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1044515 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1045421 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1046437 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1047195 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1048205 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 950 at 3.80000 ps --------------------------------
| E(kin)+E(total)=-4391.472 E(kin)=13829.829 temperature=505.354 |
| Etotal =-18221.301 grad(E)=35.149 E(BOND)=4227.980 E(ANGL)=3544.956 |
| E(DIHE)=2521.114 E(IMPR)=347.777 E(VDW )=1005.133 E(ELEC)=-29975.968 |
| E(HARM)=0.000 E(CDIH)=25.749 E(NCS )=0.000 E(NOE )=81.958 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4450.676 E(kin)=13683.809 temperature=500.019 |
| Etotal =-18134.485 grad(E)=35.152 E(BOND)=4293.956 E(ANGL)=3622.795 |
| E(DIHE)=2532.622 E(IMPR)=365.646 E(VDW )=990.158 E(ELEC)=-30038.000 |
| E(HARM)=0.000 E(CDIH)=25.233 E(NCS )=0.000 E(NOE )=73.106 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.575 E(kin)=64.996 temperature=2.375 |
| Etotal =80.705 grad(E)=0.230 E(BOND)=59.930 E(ANGL)=54.740 |
| E(DIHE)=12.907 E(IMPR)=9.304 E(VDW )=32.460 E(ELEC)=94.263 |
| E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=7.012 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 950 steps -----------------------------
| E(kin)+E(total)=-3712.479 E(kin)=13698.084 temperature=500.540 |
| Etotal =-17410.564 grad(E)=35.507 E(BOND)=4400.871 E(ANGL)=3610.759 |
| E(DIHE)=2622.789 E(IMPR)=333.618 E(VDW )=1177.676 E(ELEC)=-29660.411 |
| E(HARM)=0.000 E(CDIH)=27.391 E(NCS )=0.000 E(NOE )=76.742 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 950 steps -----------------------
| E(kin)+E(total)=802.898 E(kin)=91.269 temperature=3.335 |
| Etotal =800.046 grad(E)=0.555 E(BOND)=131.458 E(ANGL)=72.321 |
| E(DIHE)=119.492 E(IMPR)=28.643 E(VDW )=188.147 E(ELEC)=578.872 |
| E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=12.666 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1048941 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1049950 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1051121 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1051838 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1000 at 4.00000 ps --------------------------------
| E(kin)+E(total)=-4391.365 E(kin)=13818.204 temperature=504.929 |
| Etotal =-18209.569 grad(E)=34.658 E(BOND)=4214.809 E(ANGL)=3532.151 |
| E(DIHE)=2500.557 E(IMPR)=376.756 E(VDW )=1025.592 E(ELEC)=-29939.605 |
| E(HARM)=0.000 E(CDIH)=18.982 E(NCS )=0.000 E(NOE )=61.188 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4522.690 E(kin)=13680.523 temperature=499.899 |
| Etotal =-18203.213 grad(E)=35.138 E(BOND)=4282.403 E(ANGL)=3615.343 |
| E(DIHE)=2495.367 E(IMPR)=356.349 E(VDW )=916.926 E(ELEC)=-29960.690 |
| E(HARM)=0.000 E(CDIH)=27.254 E(NCS )=0.000 E(NOE )=63.833 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=77.439 E(kin)=86.536 temperature=3.162 |
| Etotal =113.865 grad(E)=0.290 E(BOND)=57.260 E(ANGL)=52.016 |
| E(DIHE)=11.228 E(IMPR)=7.967 E(VDW )=76.981 E(ELEC)=82.368 |
| E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=4.072 |
| 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 1000 steps -----------------------------
| E(kin)+E(total)=-3752.990 E(kin)=13697.206 temperature=500.508 |
| Etotal =-17450.196 grad(E)=35.488 E(BOND)=4394.948 E(ANGL)=3610.989 |
| E(DIHE)=2616.418 E(IMPR)=334.755 E(VDW )=1164.639 E(ELEC)=-29675.425 |
| E(HARM)=0.000 E(CDIH)=27.384 E(NCS )=0.000 E(NOE )=76.096 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1000 steps -----------------------
| E(kin)+E(total)=802.430 E(kin)=91.119 temperature=3.330 |
| Etotal =799.101 grad(E)=0.550 E(BOND)=131.331 E(ANGL)=71.450 |
| E(DIHE)=119.758 E(IMPR)=28.410 E(VDW )=192.757 E(ELEC)=568.296 |
| E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=12.695 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1052404 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1053116 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1053862 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1054414 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1055007 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1050 at 4.20000 ps --------------------------------
| E(kin)+E(total)=-4591.357 E(kin)=13768.270 temperature=503.105 |
| Etotal =-18359.628 grad(E)=34.890 E(BOND)=4319.836 E(ANGL)=3504.774 |
| E(DIHE)=2494.425 E(IMPR)=369.900 E(VDW )=870.921 E(ELEC)=-30013.899 |
| E(HARM)=0.000 E(CDIH)=23.056 E(NCS )=0.000 E(NOE )=71.359 |
| 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)=-4488.068 E(kin)=13708.599 temperature=500.924 |
| Etotal =-18196.667 grad(E)=35.121 E(BOND)=4281.700 E(ANGL)=3604.363 |
| E(DIHE)=2512.901 E(IMPR)=360.598 E(VDW )=967.523 E(ELEC)=-30015.197 |
| E(HARM)=0.000 E(CDIH)=26.491 E(NCS )=0.000 E(NOE )=64.956 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=59.684 E(kin)=50.245 temperature=1.836 |
| Etotal =79.531 grad(E)=0.195 E(BOND)=56.563 E(ANGL)=51.071 |
| E(DIHE)=9.147 E(IMPR)=14.384 E(VDW )=70.089 E(ELEC)=46.467 |
| E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=8.146 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1050 steps -----------------------------
| E(kin)+E(total)=-3787.994 E(kin)=13697.749 temperature=500.528 |
| Etotal =-17485.742 grad(E)=35.471 E(BOND)=4389.555 E(ANGL)=3610.673 |
| E(DIHE)=2611.489 E(IMPR)=335.985 E(VDW )=1155.252 E(ELEC)=-29691.604 |
| E(HARM)=0.000 E(CDIH)=27.341 E(NCS )=0.000 E(NOE )=75.566 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1050 steps -----------------------
| E(kin)+E(total)=798.691 E(kin)=89.629 temperature=3.275 |
| Etotal =796.069 grad(E)=0.544 E(BOND)=130.998 E(ANGL)=70.627 |
| E(DIHE)=118.950 E(IMPR)=28.440 E(VDW )=193.344 E(ELEC)=559.392 |
| E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=12.739 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1055631 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1056930 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1057194 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1057811 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1058491 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1100 at 4.40000 ps --------------------------------
| E(kin)+E(total)=-4399.571 E(kin)=13691.081 temperature=500.284 |
| Etotal =-18090.652 grad(E)=35.311 E(BOND)=4330.331 E(ANGL)=3579.940 |
| E(DIHE)=2527.565 E(IMPR)=327.129 E(VDW )=879.047 E(ELEC)=-29833.610 |
| E(HARM)=0.000 E(CDIH)=25.541 E(NCS )=0.000 E(NOE )=73.405 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4508.523 E(kin)=13659.121 temperature=499.116 |
| Etotal =-18167.644 grad(E)=35.147 E(BOND)=4282.593 E(ANGL)=3589.978 |
| E(DIHE)=2509.769 E(IMPR)=352.692 E(VDW )=973.137 E(ELEC)=-29979.175 |
| E(HARM)=0.000 E(CDIH)=25.597 E(NCS )=0.000 E(NOE )=77.765 |
| 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)=70.711 E(kin)=58.620 temperature=2.142 |
| Etotal =90.182 grad(E)=0.218 E(BOND)=48.496 E(ANGL)=48.410 |
| E(DIHE)=10.604 E(IMPR)=10.191 E(VDW )=59.294 E(ELEC)=101.798 |
| E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=7.790 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1100 steps -----------------------------
| E(kin)+E(total)=-3820.745 E(kin)=13695.993 temperature=500.464 |
| Etotal =-17516.738 grad(E)=35.456 E(BOND)=4384.693 E(ANGL)=3609.732 |
| E(DIHE)=2606.865 E(IMPR)=336.745 E(VDW )=1146.974 E(ELEC)=-29704.676 |
| E(HARM)=0.000 E(CDIH)=27.262 E(NCS )=0.000 E(NOE )=75.666 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1100 steps -----------------------
| E(kin)+E(total)=794.773 E(kin)=88.821 temperature=3.246 |
| Etotal =790.863 grad(E)=0.538 E(BOND)=130.322 E(ANGL)=69.904 |
| E(DIHE)=118.152 E(IMPR)=28.087 E(VDW )=193.084 E(ELEC)=550.232 |
| E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=12.564 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1059210 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1059749 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1060537 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1061530 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1150 at 4.60000 ps --------------------------------
| E(kin)+E(total)=-4350.076 E(kin)=13581.253 temperature=496.271 |
| Etotal =-17931.329 grad(E)=35.515 E(BOND)=4331.523 E(ANGL)=3623.312 |
| E(DIHE)=2528.526 E(IMPR)=347.688 E(VDW )=871.357 E(ELEC)=-29752.643 |
| E(HARM)=0.000 E(CDIH)=29.153 E(NCS )=0.000 E(NOE )=89.756 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4406.366 E(kin)=13674.763 temperature=499.688 |
| Etotal =-18081.129 grad(E)=35.235 E(BOND)=4282.926 E(ANGL)=3631.908 |
| E(DIHE)=2523.350 E(IMPR)=343.076 E(VDW )=828.184 E(ELEC)=-29799.275 |
| E(HARM)=0.000 E(CDIH)=29.093 E(NCS )=0.000 E(NOE )=79.608 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.433 E(kin)=57.896 temperature=2.116 |
| Etotal =69.483 grad(E)=0.271 E(BOND)=53.120 E(ANGL)=49.528 |
| E(DIHE)=12.946 E(IMPR)=7.769 E(VDW )=26.036 E(ELEC)=54.492 |
| E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=9.556 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1150 steps -----------------------------
| E(kin)+E(total)=-3846.207 E(kin)=13695.070 temperature=500.430 |
| Etotal =-17541.277 grad(E)=35.447 E(BOND)=4380.269 E(ANGL)=3610.697 |
| E(DIHE)=2603.234 E(IMPR)=337.020 E(VDW )=1133.114 E(ELEC)=-29708.789 |
| E(HARM)=0.000 E(CDIH)=27.342 E(NCS )=0.000 E(NOE )=75.837 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1150 steps -----------------------
| E(kin)+E(total)=786.447 E(kin)=87.810 temperature=3.209 |
| Etotal =782.130 grad(E)=0.531 E(BOND)=129.610 E(ANGL)=69.291 |
| E(DIHE)=116.835 E(IMPR)=27.548 E(VDW )=199.791 E(ELEC)=538.603 |
| E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=12.475 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1062432 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1063331 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1064002 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1064958 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1065327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1200 at 4.80000 ps --------------------------------
| E(kin)+E(total)=-4451.620 E(kin)=13703.524 temperature=500.739 |
| Etotal =-18155.144 grad(E)=35.015 E(BOND)=4257.174 E(ANGL)=3557.494 |
| E(DIHE)=2533.445 E(IMPR)=369.527 E(VDW )=954.518 E(ELEC)=-29916.640 |
| E(HARM)=0.000 E(CDIH)=28.373 E(NCS )=0.000 E(NOE )=60.965 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4431.949 E(kin)=13697.380 temperature=500.514 |
| Etotal =-18129.330 grad(E)=35.229 E(BOND)=4289.427 E(ANGL)=3582.958 |
| E(DIHE)=2523.232 E(IMPR)=348.464 E(VDW )=876.203 E(ELEC)=-29850.540 |
| E(HARM)=0.000 E(CDIH)=27.396 E(NCS )=0.000 E(NOE )=73.529 |
| 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)=61.560 E(kin)=49.145 temperature=1.796 |
| Etotal =67.904 grad(E)=0.149 E(BOND)=49.853 E(ANGL)=51.308 |
| E(DIHE)=18.518 E(IMPR)=9.922 E(VDW )=41.164 E(ELEC)=54.301 |
| E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=9.342 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1200 steps -----------------------------
| E(kin)+E(total)=-3870.613 E(kin)=13695.166 temperature=500.434 |
| Etotal =-17565.779 grad(E)=35.438 E(BOND)=4376.484 E(ANGL)=3609.541 |
| E(DIHE)=2599.901 E(IMPR)=337.497 E(VDW )=1122.409 E(ELEC)=-29714.695 |
| E(HARM)=0.000 E(CDIH)=27.344 E(NCS )=0.000 E(NOE )=75.741 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1200 steps -----------------------
| E(kin)+E(total)=778.836 E(kin)=86.546 temperature=3.162 |
| Etotal =774.751 grad(E)=0.523 E(BOND)=128.576 E(ANGL)=68.859 |
| E(DIHE)=115.548 E(IMPR)=27.141 E(VDW )=202.385 E(ELEC)=528.139 |
| E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=12.369 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1065921 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1066435 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1067164 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1067839 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1250 at 5.00000 ps --------------------------------
| E(kin)+E(total)=-4506.799 E(kin)=13721.867 temperature=501.409 |
| Etotal =-18228.667 grad(E)=35.220 E(BOND)=4304.476 E(ANGL)=3609.706 |
| E(DIHE)=2527.983 E(IMPR)=355.077 E(VDW )=671.714 E(ELEC)=-29798.377 |
| E(HARM)=0.000 E(CDIH)=41.805 E(NCS )=0.000 E(NOE )=58.950 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4400.480 E(kin)=13691.055 temperature=500.283 |
| Etotal =-18091.536 grad(E)=35.265 E(BOND)=4293.258 E(ANGL)=3583.738 |
| E(DIHE)=2529.848 E(IMPR)=354.484 E(VDW )=796.870 E(ELEC)=-29748.826 |
| E(HARM)=0.000 E(CDIH)=29.060 E(NCS )=0.000 E(NOE )=70.034 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.798 E(kin)=68.571 temperature=2.506 |
| Etotal =83.832 grad(E)=0.219 E(BOND)=63.995 E(ANGL)=46.635 |
| E(DIHE)=7.880 E(IMPR)=7.082 E(VDW )=110.529 E(ELEC)=93.919 |
| E(HARM)=0.000 E(CDIH)=7.465 E(NCS )=0.000 E(NOE )=7.665 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1250 steps -----------------------------
| E(kin)+E(total)=-3891.807 E(kin)=13695.002 temperature=500.428 |
| Etotal =-17586.809 grad(E)=35.431 E(BOND)=4373.155 E(ANGL)=3608.509 |
| E(DIHE)=2597.099 E(IMPR)=338.176 E(VDW )=1109.388 E(ELEC)=-29716.060 |
| E(HARM)=0.000 E(CDIH)=27.412 E(NCS )=0.000 E(NOE )=75.513 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1250 steps -----------------------
| E(kin)+E(total)=770.180 E(kin)=85.903 temperature=3.139 |
| Etotal =766.241 grad(E)=0.515 E(BOND)=127.673 E(ANGL)=68.297 |
| E(DIHE)=114.054 E(IMPR)=26.837 E(VDW )=209.474 E(ELEC)=517.852 |
| E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=12.266 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1068530 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069146 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1069557 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070149 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1070832 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1300 at 5.20000 ps --------------------------------
| E(kin)+E(total)=-4418.645 E(kin)=13714.377 temperature=501.136 |
| Etotal =-18133.022 grad(E)=35.263 E(BOND)=4321.705 E(ANGL)=3594.102 |
| E(DIHE)=2498.118 E(IMPR)=346.597 E(VDW )=755.066 E(ELEC)=-29742.385 |
| E(HARM)=0.000 E(CDIH)=26.579 E(NCS )=0.000 E(NOE )=67.197 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4518.010 E(kin)=13672.192 temperature=499.594 |
| Etotal =-18190.202 grad(E)=35.215 E(BOND)=4280.933 E(ANGL)=3568.682 |
| E(DIHE)=2519.759 E(IMPR)=367.104 E(VDW )=814.165 E(ELEC)=-29843.342 |
| E(HARM)=0.000 E(CDIH)=27.248 E(NCS )=0.000 E(NOE )=75.248 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.932 E(kin)=69.565 temperature=2.542 |
| Etotal =84.637 grad(E)=0.225 E(BOND)=48.244 E(ANGL)=59.023 |
| E(DIHE)=10.785 E(IMPR)=9.547 E(VDW )=68.365 E(ELEC)=90.642 |
| E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=6.735 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1300 steps -----------------------------
| E(kin)+E(total)=-3915.892 E(kin)=13694.124 temperature=500.396 |
| Etotal =-17610.016 grad(E)=35.422 E(BOND)=4369.608 E(ANGL)=3606.977 |
| E(DIHE)=2594.124 E(IMPR)=339.289 E(VDW )=1098.033 E(ELEC)=-29720.956 |
| E(HARM)=0.000 E(CDIH)=27.406 E(NCS )=0.000 E(NOE )=75.503 |
| 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 1300 steps -----------------------
| E(kin)+E(total)=764.810 E(kin)=85.445 temperature=3.122 |
| Etotal =760.450 grad(E)=0.509 E(BOND)=126.797 E(ANGL)=68.394 |
| E(DIHE)=112.843 E(IMPR)=26.963 E(VDW )=213.529 E(ELEC)=508.696 |
| E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=12.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1071475 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1072304 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073124 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1073726 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1074270 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1350 at 5.40000 ps --------------------------------
| E(kin)+E(total)=-4564.378 E(kin)=13750.687 temperature=502.462 |
| Etotal =-18315.065 grad(E)=35.374 E(BOND)=4323.717 E(ANGL)=3520.660 |
| E(DIHE)=2497.701 E(IMPR)=375.460 E(VDW )=794.622 E(ELEC)=-29928.009 |
| E(HARM)=0.000 E(CDIH)=27.814 E(NCS )=0.000 E(NOE )=72.971 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4500.273 E(kin)=13704.004 temperature=500.757 |
| Etotal =-18204.276 grad(E)=35.196 E(BOND)=4269.934 E(ANGL)=3588.058 |
| E(DIHE)=2503.326 E(IMPR)=360.313 E(VDW )=755.846 E(ELEC)=-29781.944 |
| E(HARM)=0.000 E(CDIH)=25.352 E(NCS )=0.000 E(NOE )=74.840 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=37.952 E(kin)=68.500 temperature=2.503 |
| Etotal =77.918 grad(E)=0.304 E(BOND)=46.684 E(ANGL)=53.643 |
| E(DIHE)=8.720 E(IMPR)=10.275 E(VDW )=33.565 E(ELEC)=61.427 |
| E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=7.154 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1350 steps -----------------------------
| E(kin)+E(total)=-3937.536 E(kin)=13694.490 temperature=500.409 |
| Etotal =-17632.026 grad(E)=35.414 E(BOND)=4365.916 E(ANGL)=3606.276 |
| E(DIHE)=2590.761 E(IMPR)=340.068 E(VDW )=1085.359 E(ELEC)=-29723.215 |
| E(HARM)=0.000 E(CDIH)=27.330 E(NCS )=0.000 E(NOE )=75.478 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1350 steps -----------------------
| E(kin)+E(total)=758.619 E(kin)=84.898 temperature=3.102 |
| Etotal =754.776 grad(E)=0.505 E(BOND)=126.163 E(ANGL)=67.999 |
| E(DIHE)=112.066 E(IMPR)=26.828 E(VDW )=219.371 E(ELEC)=499.460 |
| E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=11.955 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1074850 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1075629 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076202 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1076728 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1400 at 5.60000 ps --------------------------------
| E(kin)+E(total)=-4624.329 E(kin)=13679.780 temperature=499.871 |
| Etotal =-18304.109 grad(E)=35.236 E(BOND)=4328.487 E(ANGL)=3529.319 |
| E(DIHE)=2536.489 E(IMPR)=332.922 E(VDW )=743.797 E(ELEC)=-29878.444 |
| E(HARM)=0.000 E(CDIH)=24.358 E(NCS )=0.000 E(NOE )=78.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4645.314 E(kin)=13689.606 temperature=500.230 |
| Etotal =-18334.920 grad(E)=35.052 E(BOND)=4255.966 E(ANGL)=3539.405 |
| E(DIHE)=2520.264 E(IMPR)=356.477 E(VDW )=743.400 E(ELEC)=-29853.980 |
| E(HARM)=0.000 E(CDIH)=26.038 E(NCS )=0.000 E(NOE )=77.509 |
| 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)=50.564 E(kin)=85.292 temperature=3.117 |
| Etotal =92.547 grad(E)=0.288 E(BOND)=57.387 E(ANGL)=54.203 |
| E(DIHE)=12.896 E(IMPR)=12.247 E(VDW )=54.653 E(ELEC)=57.846 |
| E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=5.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1400 steps -----------------------------
| E(kin)+E(total)=-3962.814 E(kin)=13694.316 temperature=500.403 |
| Etotal =-17657.129 grad(E)=35.401 E(BOND)=4361.989 E(ANGL)=3603.888 |
| E(DIHE)=2588.243 E(IMPR)=340.654 E(VDW )=1073.147 E(ELEC)=-29727.885 |
| E(HARM)=0.000 E(CDIH)=27.284 E(NCS )=0.000 E(NOE )=75.551 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1400 steps -----------------------
| E(kin)+E(total)=756.501 E(kin)=84.917 temperature=3.103 |
| Etotal =752.769 grad(E)=0.503 E(BOND)=126.026 E(ANGL)=68.685 |
| E(DIHE)=110.849 E(IMPR)=26.621 E(VDW )=224.809 E(ELEC)=491.182 |
| E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=11.786 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1076912 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077544 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1077996 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1078972 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1079865 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1450 at 5.80000 ps --------------------------------
| E(kin)+E(total)=-4581.703 E(kin)=13629.231 temperature=498.024 |
| Etotal =-18210.935 grad(E)=35.377 E(BOND)=4297.905 E(ANGL)=3665.629 |
| E(DIHE)=2495.811 E(IMPR)=373.613 E(VDW )=823.088 E(ELEC)=-29959.156 |
| E(HARM)=0.000 E(CDIH)=25.444 E(NCS )=0.000 E(NOE )=66.731 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4595.624 E(kin)=13676.845 temperature=499.764 |
| Etotal =-18272.469 grad(E)=35.048 E(BOND)=4252.407 E(ANGL)=3562.593 |
| E(DIHE)=2514.663 E(IMPR)=357.767 E(VDW )=757.987 E(ELEC)=-29818.785 |
| E(HARM)=0.000 E(CDIH)=23.101 E(NCS )=0.000 E(NOE )=77.798 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=39.356 E(kin)=67.234 temperature=2.457 |
| Etotal =74.051 grad(E)=0.245 E(BOND)=58.505 E(ANGL)=72.443 |
| E(DIHE)=8.855 E(IMPR)=11.666 E(VDW )=29.304 E(ELEC)=76.753 |
| E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=5.168 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1450 steps -----------------------------
| E(kin)+E(total)=-3984.635 E(kin)=13693.713 temperature=500.380 |
| Etotal =-17678.348 grad(E)=35.389 E(BOND)=4358.210 E(ANGL)=3602.464 |
| E(DIHE)=2585.706 E(IMPR)=341.244 E(VDW )=1062.279 E(ELEC)=-29731.019 |
| E(HARM)=0.000 E(CDIH)=27.140 E(NCS )=0.000 E(NOE )=75.628 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1450 steps -----------------------
| E(kin)+E(total)=752.293 E(kin)=84.430 temperature=3.085 |
| Etotal =748.276 grad(E)=0.500 E(BOND)=125.908 E(ANGL)=69.229 |
| E(DIHE)=109.757 E(IMPR)=26.432 E(VDW )=228.326 E(ELEC)=483.134 |
| E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=11.628 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1080161 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1080624 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081143 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081346 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1500 at 6.00000 ps --------------------------------
| E(kin)+E(total)=-4555.589 E(kin)=13714.094 temperature=501.125 |
| Etotal =-18269.683 grad(E)=35.369 E(BOND)=4279.286 E(ANGL)=3560.380 |
| E(DIHE)=2545.031 E(IMPR)=359.952 E(VDW )=856.540 E(ELEC)=-29959.038 |
| E(HARM)=0.000 E(CDIH)=17.574 E(NCS )=0.000 E(NOE )=70.592 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4569.972 E(kin)=13682.890 temperature=499.985 |
| Etotal =-18252.862 grad(E)=35.024 E(BOND)=4265.665 E(ANGL)=3546.192 |
| E(DIHE)=2516.141 E(IMPR)=362.315 E(VDW )=906.083 E(ELEC)=-29933.873 |
| E(HARM)=0.000 E(CDIH)=24.675 E(NCS )=0.000 E(NOE )=59.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.119 E(kin)=61.871 temperature=2.261 |
| Etotal =65.634 grad(E)=0.237 E(BOND)=53.033 E(ANGL)=62.652 |
| E(DIHE)=14.130 E(IMPR)=18.029 E(VDW )=41.127 E(ELEC)=53.457 |
| E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=7.331 |
| 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 1500 steps -----------------------------
| E(kin)+E(total)=-4004.146 E(kin)=13693.353 temperature=500.367 |
| Etotal =-17697.499 grad(E)=35.377 E(BOND)=4355.126 E(ANGL)=3600.588 |
| E(DIHE)=2583.387 E(IMPR)=341.946 E(VDW )=1057.072 E(ELEC)=-29737.781 |
| E(HARM)=0.000 E(CDIH)=27.057 E(NCS )=0.000 E(NOE )=75.105 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1500 steps -----------------------
| E(kin)+E(total)=747.092 E(kin)=83.798 temperature=3.062 |
| Etotal =742.988 grad(E)=0.498 E(BOND)=125.276 E(ANGL)=69.755 |
| E(DIHE)=108.663 E(IMPR)=26.467 E(VDW )=226.357 E(ELEC)=476.507 |
| E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=11.850 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1081562 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081737 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081702 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082134 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082341 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1550 at 6.20000 ps --------------------------------
| E(kin)+E(total)=-4595.056 E(kin)=13727.853 temperature=501.628 |
| Etotal =-18322.909 grad(E)=34.920 E(BOND)=4224.386 E(ANGL)=3567.962 |
| E(DIHE)=2546.340 E(IMPR)=358.797 E(VDW )=963.325 E(ELEC)=-30083.991 |
| E(HARM)=0.000 E(CDIH)=22.348 E(NCS )=0.000 E(NOE )=77.924 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4630.330 E(kin)=13686.606 temperature=500.121 |
| Etotal =-18316.936 grad(E)=34.975 E(BOND)=4263.963 E(ANGL)=3535.799 |
| E(DIHE)=2526.368 E(IMPR)=369.114 E(VDW )=843.724 E(ELEC)=-29960.596 |
| E(HARM)=0.000 E(CDIH)=27.301 E(NCS )=0.000 E(NOE )=77.391 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.375 E(kin)=61.612 temperature=2.251 |
| Etotal =65.142 grad(E)=0.267 E(BOND)=54.383 E(ANGL)=49.468 |
| E(DIHE)=10.678 E(IMPR)=8.666 E(VDW )=64.364 E(ELEC)=65.251 |
| E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=4.448 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1550 steps -----------------------------
| E(kin)+E(total)=-4024.345 E(kin)=13693.135 temperature=500.359 |
| Etotal =-17717.480 grad(E)=35.364 E(BOND)=4352.185 E(ANGL)=3598.498 |
| E(DIHE)=2581.548 E(IMPR)=342.823 E(VDW )=1050.190 E(ELEC)=-29744.969 |
| E(HARM)=0.000 E(CDIH)=27.065 E(NCS )=0.000 E(NOE )=75.179 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1550 steps -----------------------
| E(kin)+E(total)=743.239 E(kin)=83.183 temperature=3.040 |
| Etotal =739.148 grad(E)=0.498 E(BOND)=124.670 E(ANGL)=70.134 |
| E(DIHE)=107.387 E(IMPR)=26.521 E(VDW )=226.140 E(ELEC)=470.555 |
| E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=11.692 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082831 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082996 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083341 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083401 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1600 at 6.40000 ps --------------------------------
| E(kin)+E(total)=-4753.194 E(kin)=13746.467 temperature=502.308 |
| Etotal =-18499.661 grad(E)=34.591 E(BOND)=4156.684 E(ANGL)=3572.614 |
| E(DIHE)=2529.973 E(IMPR)=363.332 E(VDW )=808.514 E(ELEC)=-30036.029 |
| E(HARM)=0.000 E(CDIH)=31.588 E(NCS )=0.000 E(NOE )=73.663 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4672.586 E(kin)=13702.041 temperature=500.685 |
| Etotal =-18374.626 grad(E)=34.953 E(BOND)=4270.788 E(ANGL)=3558.073 |
| E(DIHE)=2535.247 E(IMPR)=361.953 E(VDW )=936.818 E(ELEC)=-30128.445 |
| E(HARM)=0.000 E(CDIH)=25.234 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)=43.415 E(kin)=66.246 temperature=2.421 |
| Etotal =80.591 grad(E)=0.301 E(BOND)=64.540 E(ANGL)=48.366 |
| E(DIHE)=7.155 E(IMPR)=8.643 E(VDW )=62.540 E(ELEC)=38.268 |
| E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=9.058 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1600 steps -----------------------------
| E(kin)+E(total)=-4044.603 E(kin)=13693.413 temperature=500.370 |
| Etotal =-17738.016 grad(E)=35.351 E(BOND)=4349.641 E(ANGL)=3597.235 |
| E(DIHE)=2580.101 E(IMPR)=343.420 E(VDW )=1046.647 E(ELEC)=-29756.952 |
| E(HARM)=0.000 E(CDIH)=27.008 E(NCS )=0.000 E(NOE )=74.883 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1600 steps -----------------------
| E(kin)+E(total)=740.218 E(kin)=82.721 temperature=3.023 |
| Etotal =736.575 grad(E)=0.498 E(BOND)=124.047 E(ANGL)=69.912 |
| E(DIHE)=106.010 E(IMPR)=26.359 E(VDW )=223.724 E(ELEC)=467.974 |
| E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=11.735 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1083387 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083235 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082949 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082945 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083140 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1650 at 6.60000 ps --------------------------------
| E(kin)+E(total)=-4653.437 E(kin)=13709.301 temperature=500.950 |
| Etotal =-18362.738 grad(E)=34.810 E(BOND)=4219.606 E(ANGL)=3607.011 |
| E(DIHE)=2528.910 E(IMPR)=365.715 E(VDW )=734.060 E(ELEC)=-29902.736 |
| E(HARM)=0.000 E(CDIH)=21.178 E(NCS )=0.000 E(NOE )=63.518 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4668.651 E(kin)=13671.309 temperature=499.562 |
| Etotal =-18339.960 grad(E)=35.001 E(BOND)=4263.525 E(ANGL)=3525.004 |
| E(DIHE)=2537.238 E(IMPR)=353.166 E(VDW )=790.066 E(ELEC)=-29904.813 |
| E(HARM)=0.000 E(CDIH)=25.016 E(NCS )=0.000 E(NOE )=70.838 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.251 E(kin)=66.069 temperature=2.414 |
| Etotal =74.429 grad(E)=0.206 E(BOND)=61.237 E(ANGL)=51.637 |
| E(DIHE)=7.628 E(IMPR)=6.228 E(VDW )=34.179 E(ELEC)=50.546 |
| E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=4.190 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1650 steps -----------------------------
| E(kin)+E(total)=-4063.514 E(kin)=13692.743 temperature=500.345 |
| Etotal =-17756.257 grad(E)=35.340 E(BOND)=4347.032 E(ANGL)=3595.046 |
| E(DIHE)=2578.802 E(IMPR)=343.716 E(VDW )=1038.872 E(ELEC)=-29761.433 |
| E(HARM)=0.000 E(CDIH)=26.948 E(NCS )=0.000 E(NOE )=74.760 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1650 steps -----------------------
| E(kin)+E(total)=736.780 E(kin)=82.353 temperature=3.009 |
| Etotal =732.746 grad(E)=0.495 E(BOND)=123.503 E(ANGL)=70.524 |
| E(DIHE)=104.658 E(IMPR)=26.033 E(VDW )=224.735 E(ELEC)=461.609 |
| E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=11.600 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1083172 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082940 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082650 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082633 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1700 at 6.80000 ps --------------------------------
| E(kin)+E(total)=-4875.030 E(kin)=13656.610 temperature=499.025 |
| Etotal =-18531.640 grad(E)=34.558 E(BOND)=4241.590 E(ANGL)=3510.407 |
| E(DIHE)=2523.318 E(IMPR)=350.710 E(VDW )=742.483 E(ELEC)=-29994.024 |
| E(HARM)=0.000 E(CDIH)=39.323 E(NCS )=0.000 E(NOE )=54.552 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4794.416 E(kin)=13707.117 temperature=500.870 |
| Etotal =-18501.534 grad(E)=34.913 E(BOND)=4245.895 E(ANGL)=3543.501 |
| E(DIHE)=2528.744 E(IMPR)=358.952 E(VDW )=763.300 E(ELEC)=-30026.877 |
| E(HARM)=0.000 E(CDIH)=23.924 E(NCS )=0.000 E(NOE )=61.027 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=71.212 E(kin)=67.195 temperature=2.455 |
| Etotal =84.290 grad(E)=0.275 E(BOND)=57.800 E(ANGL)=59.455 |
| E(DIHE)=10.316 E(IMPR)=3.727 E(VDW )=27.726 E(ELEC)=52.318 |
| E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=6.568 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1700 steps -----------------------------
| E(kin)+E(total)=-4085.011 E(kin)=13693.166 temperature=500.361 |
| Etotal =-17778.177 grad(E)=35.328 E(BOND)=4344.057 E(ANGL)=3593.530 |
| E(DIHE)=2577.330 E(IMPR)=344.164 E(VDW )=1030.767 E(ELEC)=-29769.240 |
| E(HARM)=0.000 E(CDIH)=26.859 E(NCS )=0.000 E(NOE )=74.356 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1700 steps -----------------------
| E(kin)+E(total)=736.395 E(kin)=81.983 temperature=2.996 |
| Etotal =732.932 grad(E)=0.495 E(BOND)=123.266 E(ANGL)=70.762 |
| E(DIHE)=103.469 E(IMPR)=25.784 E(VDW )=226.298 E(ELEC)=457.065 |
| E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=11.715 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082523 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082569 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082523 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082496 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082293 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1750 at 7.00000 ps --------------------------------
| E(kin)+E(total)=-4620.994 E(kin)=13728.763 temperature=501.661 |
| Etotal =-18349.757 grad(E)=34.933 E(BOND)=4231.067 E(ANGL)=3539.000 |
| E(DIHE)=2533.864 E(IMPR)=363.068 E(VDW )=838.750 E(ELEC)=-29945.295 |
| E(HARM)=0.000 E(CDIH)=33.347 E(NCS )=0.000 E(NOE )=56.443 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4655.649 E(kin)=13655.906 temperature=498.999 |
| Etotal =-18311.555 grad(E)=35.029 E(BOND)=4262.712 E(ANGL)=3533.484 |
| E(DIHE)=2525.109 E(IMPR)=360.562 E(VDW )=845.654 E(ELEC)=-29928.735 |
| E(HARM)=0.000 E(CDIH)=23.375 E(NCS )=0.000 E(NOE )=66.285 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=114.146 E(kin)=82.084 temperature=2.999 |
| Etotal =121.643 grad(E)=0.340 E(BOND)=60.379 E(ANGL)=65.230 |
| E(DIHE)=9.125 E(IMPR)=7.866 E(VDW )=54.535 E(ELEC)=26.070 |
| E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=7.040 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1750 steps -----------------------------
| E(kin)+E(total)=-4101.315 E(kin)=13692.102 temperature=500.322 |
| Etotal =-17793.416 grad(E)=35.319 E(BOND)=4341.733 E(ANGL)=3591.815 |
| E(DIHE)=2575.838 E(IMPR)=344.632 E(VDW )=1025.478 E(ELEC)=-29773.797 |
| E(HARM)=0.000 E(CDIH)=26.759 E(NCS )=0.000 E(NOE )=74.126 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1750 steps -----------------------
| E(kin)+E(total)=732.253 E(kin)=82.221 temperature=3.004 |
| Etotal =728.121 grad(E)=0.494 E(BOND)=122.671 E(ANGL)=71.315 |
| E(DIHE)=102.362 E(IMPR)=25.594 E(VDW )=225.352 E(ELEC)=451.292 |
| E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=11.685 |
| 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 1081979 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081859 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081936 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081934 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1800 at 7.20000 ps --------------------------------
| E(kin)+E(total)=-4539.928 E(kin)=13648.766 temperature=498.738 |
| Etotal =-18188.693 grad(E)=35.343 E(BOND)=4254.355 E(ANGL)=3636.377 |
| E(DIHE)=2514.675 E(IMPR)=362.388 E(VDW )=787.729 E(ELEC)=-29840.435 |
| E(HARM)=0.000 E(CDIH)=35.264 E(NCS )=0.000 E(NOE )=60.954 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4596.168 E(kin)=13674.336 temperature=499.672 |
| Etotal =-18270.503 grad(E)=35.042 E(BOND)=4266.986 E(ANGL)=3616.724 |
| E(DIHE)=2524.936 E(IMPR)=366.815 E(VDW )=740.028 E(ELEC)=-29878.748 |
| E(HARM)=0.000 E(CDIH)=29.392 E(NCS )=0.000 E(NOE )=63.363 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.483 E(kin)=74.208 temperature=2.712 |
| Etotal =82.067 grad(E)=0.373 E(BOND)=59.776 E(ANGL)=58.500 |
| E(DIHE)=6.098 E(IMPR)=6.416 E(VDW )=48.167 E(ELEC)=56.073 |
| E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=10.530 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1800 steps -----------------------------
| E(kin)+E(total)=-4115.061 E(kin)=13691.608 temperature=500.304 |
| Etotal =-17806.669 grad(E)=35.311 E(BOND)=4339.657 E(ANGL)=3592.506 |
| E(DIHE)=2574.424 E(IMPR)=345.249 E(VDW )=1017.549 E(ELEC)=-29776.712 |
| E(HARM)=0.000 E(CDIH)=26.832 E(NCS )=0.000 E(NOE )=73.827 |
| 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 1800 steps -----------------------
| E(kin)+E(total)=726.586 E(kin)=82.061 temperature=2.999 |
| Etotal =722.335 grad(E)=0.493 E(BOND)=121.985 E(ANGL)=71.108 |
| E(DIHE)=101.282 E(IMPR)=25.521 E(VDW )=227.240 E(ELEC)=445.412 |
| E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=11.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082017 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081825 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081659 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081749 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081452 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1850 at 7.40000 ps --------------------------------
| E(kin)+E(total)=-4517.271 E(kin)=13658.875 temperature=499.107 |
| Etotal =-18176.145 grad(E)=35.219 E(BOND)=4164.502 E(ANGL)=3646.893 |
| E(DIHE)=2526.148 E(IMPR)=362.241 E(VDW )=768.951 E(ELEC)=-29730.529 |
| E(HARM)=0.000 E(CDIH)=14.346 E(NCS )=0.000 E(NOE )=71.304 |
| 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)=-4585.018 E(kin)=13680.060 temperature=499.882 |
| Etotal =-18265.078 grad(E)=35.050 E(BOND)=4270.552 E(ANGL)=3603.941 |
| E(DIHE)=2521.601 E(IMPR)=357.626 E(VDW )=784.508 E(ELEC)=-29888.975 |
| E(HARM)=0.000 E(CDIH)=23.536 E(NCS )=0.000 E(NOE )=62.133 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.205 E(kin)=71.263 temperature=2.604 |
| Etotal =79.395 grad(E)=0.209 E(BOND)=44.161 E(ANGL)=45.733 |
| E(DIHE)=12.694 E(IMPR)=6.889 E(VDW )=19.687 E(ELEC)=57.177 |
| E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=6.133 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1850 steps -----------------------------
| E(kin)+E(total)=-4127.762 E(kin)=13691.296 temperature=500.292 |
| Etotal =-17819.058 grad(E)=35.304 E(BOND)=4337.789 E(ANGL)=3592.816 |
| E(DIHE)=2572.996 E(IMPR)=345.583 E(VDW )=1011.251 E(ELEC)=-29779.747 |
| E(HARM)=0.000 E(CDIH)=26.743 E(NCS )=0.000 E(NOE )=73.511 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1850 steps -----------------------
| E(kin)+E(total)=720.774 E(kin)=81.809 temperature=2.989 |
| Etotal =716.493 grad(E)=0.490 E(BOND)=121.064 E(ANGL)=70.567 |
| E(DIHE)=100.292 E(IMPR)=25.279 E(VDW )=227.334 E(ELEC)=439.829 |
| E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=11.825 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1081336 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081602 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1081998 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082164 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1900 at 7.60000 ps --------------------------------
| E(kin)+E(total)=-4587.295 E(kin)=13654.833 temperature=498.960 |
| Etotal =-18242.128 grad(E)=35.246 E(BOND)=4193.266 E(ANGL)=3652.145 |
| E(DIHE)=2539.244 E(IMPR)=353.895 E(VDW )=789.048 E(ELEC)=-29858.112 |
| E(HARM)=0.000 E(CDIH)=27.312 E(NCS )=0.000 E(NOE )=61.074 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4548.189 E(kin)=13692.046 temperature=500.320 |
| Etotal =-18240.235 grad(E)=35.145 E(BOND)=4274.160 E(ANGL)=3596.863 |
| E(DIHE)=2526.819 E(IMPR)=355.389 E(VDW )=784.537 E(ELEC)=-29870.625 |
| E(HARM)=0.000 E(CDIH)=25.189 E(NCS )=0.000 E(NOE )=67.433 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=39.654 E(kin)=42.818 temperature=1.565 |
| Etotal =57.300 grad(E)=0.145 E(BOND)=47.458 E(ANGL)=37.216 |
| E(DIHE)=10.045 E(IMPR)=10.695 E(VDW )=20.828 E(ELEC)=59.265 |
| E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=6.624 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 1900 steps -----------------------------
| E(kin)+E(total)=-4138.826 E(kin)=13691.316 temperature=500.293 |
| Etotal =-17830.142 grad(E)=35.300 E(BOND)=4336.114 E(ANGL)=3592.922 |
| E(DIHE)=2571.781 E(IMPR)=345.841 E(VDW )=1005.284 E(ELEC)=-29782.138 |
| E(HARM)=0.000 E(CDIH)=26.702 E(NCS )=0.000 E(NOE )=73.351 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1900 steps -----------------------
| E(kin)+E(total)=714.433 E(kin)=81.024 temperature=2.961 |
| Etotal =710.271 grad(E)=0.484 E(BOND)=120.141 E(ANGL)=69.896 |
| E(DIHE)=99.252 E(IMPR)=25.053 E(VDW )=227.265 E(ELEC)=434.354 |
| E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=11.758 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082248 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082661 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082535 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082646 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082480 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1950 at 7.80000 ps --------------------------------
| E(kin)+E(total)=-4690.226 E(kin)=13668.277 temperature=499.451 |
| Etotal =-18358.503 grad(E)=35.091 E(BOND)=4253.954 E(ANGL)=3543.394 |
| E(DIHE)=2513.322 E(IMPR)=351.831 E(VDW )=897.349 E(ELEC)=-30012.555 |
| E(HARM)=0.000 E(CDIH)=16.068 E(NCS )=0.000 E(NOE )=78.134 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4595.353 E(kin)=13695.290 temperature=500.438 |
| Etotal =-18290.643 grad(E)=35.145 E(BOND)=4278.148 E(ANGL)=3566.153 |
| E(DIHE)=2542.299 E(IMPR)=343.511 E(VDW )=864.213 E(ELEC)=-29981.124 |
| E(HARM)=0.000 E(CDIH)=25.604 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)=47.958 E(kin)=50.403 temperature=1.842 |
| Etotal =72.925 grad(E)=0.139 E(BOND)=47.169 E(ANGL)=55.774 |
| E(DIHE)=9.714 E(IMPR)=5.061 E(VDW )=42.687 E(ELEC)=56.536 |
| E(HARM)=0.000 E(CDIH)=4.558 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 1950 steps -----------------------------
| E(kin)+E(total)=-4150.532 E(kin)=13691.418 temperature=500.297 |
| Etotal =-17841.949 grad(E)=35.296 E(BOND)=4334.628 E(ANGL)=3592.236 |
| E(DIHE)=2571.025 E(IMPR)=345.781 E(VDW )=1001.667 E(ELEC)=-29787.240 |
| E(HARM)=0.000 E(CDIH)=26.674 E(NCS )=0.000 E(NOE )=73.279 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1950 steps -----------------------
| E(kin)+E(total)=708.938 E(kin)=80.387 temperature=2.937 |
| Etotal =704.971 grad(E)=0.479 E(BOND)=119.183 E(ANGL)=69.698 |
| E(DIHE)=98.095 E(IMPR)=24.746 E(VDW )=225.541 E(ELEC)=429.996 |
| E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=11.670 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082399 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082265 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082389 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082515 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 2000 at 8.00000 ps --------------------------------
| E(kin)+E(total)=-4560.109 E(kin)=13637.184 temperature=498.315 |
| Etotal =-18197.292 grad(E)=35.199 E(BOND)=4275.706 E(ANGL)=3591.022 |
| E(DIHE)=2549.585 E(IMPR)=359.027 E(VDW )=727.188 E(ELEC)=-29782.987 |
| E(HARM)=0.000 E(CDIH)=14.350 E(NCS )=0.000 E(NOE )=68.817 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4606.022 E(kin)=13667.275 temperature=499.414 |
| Etotal =-18273.297 grad(E)=35.122 E(BOND)=4274.373 E(ANGL)=3575.835 |
| E(DIHE)=2530.730 E(IMPR)=352.288 E(VDW )=770.156 E(ELEC)=-29869.913 |
| E(HARM)=0.000 E(CDIH)=21.583 E(NCS )=0.000 E(NOE )=71.651 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.385 E(kin)=56.907 temperature=2.079 |
| Etotal =63.517 grad(E)=0.174 E(BOND)=41.283 E(ANGL)=47.811 |
| E(DIHE)=17.194 E(IMPR)=7.029 E(VDW )=50.880 E(ELEC)=72.459 |
| E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=11.250 |
| 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 2000 steps -----------------------------
| E(kin)+E(total)=-4161.919 E(kin)=13690.814 temperature=500.275 |
| Etotal =-17852.733 grad(E)=35.292 E(BOND)=4333.122 E(ANGL)=3591.826 |
| E(DIHE)=2570.018 E(IMPR)=345.944 E(VDW )=995.879 E(ELEC)=-29789.307 |
| E(HARM)=0.000 E(CDIH)=26.547 E(NCS )=0.000 E(NOE )=73.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 2000 steps -----------------------
| E(kin)+E(total)=703.655 E(kin)=79.973 temperature=2.922 |
| Etotal =699.425 grad(E)=0.475 E(BOND)=118.240 E(ANGL)=69.283 |
| E(DIHE)=97.103 E(IMPR)=24.481 E(VDW )=225.761 E(ELEC)=424.938 |
| E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=11.663 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 9181
SELRPN: 0 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : 0.06579 -0.00471 -0.01884
ang. mom. [amu A/ps] :-211334.45127 231484.32955-658169.20413
kin. ener. [Kcal/mol] : 2.58097
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 22053 exclusions, 7197 interactions(1-4) and 14856 GB exclusions
NBONDS: found 1082712 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)=-2652.984 E(kin)=13686.152 temperature=500.104 |
| Etotal =-16339.136 grad(E)=34.732 E(BOND)=4199.341 E(ANGL)=3682.209 |
| E(DIHE)=4249.308 E(IMPR)=502.638 E(VDW )=727.188 E(ELEC)=-29782.987 |
| E(HARM)=0.000 E(CDIH)=14.350 E(NCS )=0.000 E(NOE )=68.817 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082766 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082670 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082962 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082679 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-2863.700 E(kin)=13721.354 temperature=501.391 |
| Etotal =-16585.054 grad(E)=34.994 E(BOND)=4294.590 E(ANGL)=3584.455 |
| E(DIHE)=3995.394 E(IMPR)=413.558 E(VDW )=824.803 E(ELEC)=-29782.888 |
| E(HARM)=0.000 E(CDIH)=17.290 E(NCS )=0.000 E(NOE )=67.744 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2730.777 E(kin)=13711.270 temperature=501.022 |
| Etotal =-16442.047 grad(E)=35.294 E(BOND)=4350.432 E(ANGL)=3643.618 |
| E(DIHE)=4070.082 E(IMPR)=440.425 E(VDW )=796.359 E(ELEC)=-29834.452 |
| E(HARM)=0.000 E(CDIH)=26.271 E(NCS )=0.000 E(NOE )=65.218 |
| 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)=117.515 E(kin)=83.511 temperature=3.052 |
| Etotal =144.134 grad(E)=0.264 E(BOND)=53.846 E(ANGL)=59.034 |
| E(DIHE)=68.465 E(IMPR)=23.996 E(VDW )=23.107 E(ELEC)=47.513 |
| E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=9.504 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1083212 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083456 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083640 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083817 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2885.729 E(kin)=13742.915 temperature=502.178 |
| Etotal =-16628.644 grad(E)=35.070 E(BOND)=4304.356 E(ANGL)=3605.850 |
| E(DIHE)=3995.474 E(IMPR)=413.584 E(VDW )=883.247 E(ELEC)=-29934.663 |
| E(HARM)=0.000 E(CDIH)=27.448 E(NCS )=0.000 E(NOE )=76.060 |
| 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)=-2850.044 E(kin)=13686.387 temperature=500.113 |
| Etotal =-16536.431 grad(E)=35.234 E(BOND)=4345.618 E(ANGL)=3594.326 |
| E(DIHE)=3995.309 E(IMPR)=416.485 E(VDW )=803.093 E(ELEC)=-29791.468 |
| E(HARM)=0.000 E(CDIH)=27.605 E(NCS )=0.000 E(NOE )=72.601 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.006 E(kin)=69.646 temperature=2.545 |
| Etotal =81.908 grad(E)=0.252 E(BOND)=48.371 E(ANGL)=43.340 |
| E(DIHE)=9.372 E(IMPR)=9.075 E(VDW )=38.706 E(ELEC)=77.045 |
| E(HARM)=0.000 E(CDIH)=5.151 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2790.411 E(kin)=13698.828 temperature=500.567 |
| Etotal =-16489.239 grad(E)=35.264 E(BOND)=4348.025 E(ANGL)=3618.972 |
| E(DIHE)=4032.696 E(IMPR)=428.455 E(VDW )=799.726 E(ELEC)=-29812.960 |
| E(HARM)=0.000 E(CDIH)=26.938 E(NCS )=0.000 E(NOE )=68.909 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=107.116 E(kin)=77.892 temperature=2.846 |
| Etotal =126.368 grad(E)=0.260 E(BOND)=51.238 E(ANGL)=57.351 |
| E(DIHE)=61.526 E(IMPR)=21.734 E(VDW )=32.053 E(ELEC)=67.517 |
| E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=8.998 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1084069 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084055 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083903 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083692 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083308 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2930.270 E(kin)=13618.455 temperature=497.631 |
| Etotal =-16548.726 grad(E)=35.341 E(BOND)=4394.502 E(ANGL)=3658.244 |
| E(DIHE)=3960.524 E(IMPR)=408.890 E(VDW )=807.060 E(ELEC)=-29882.934 |
| E(HARM)=0.000 E(CDIH)=25.653 E(NCS )=0.000 E(NOE )=79.336 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2878.153 E(kin)=13688.019 temperature=500.172 |
| Etotal =-16566.171 grad(E)=35.171 E(BOND)=4331.286 E(ANGL)=3629.026 |
| E(DIHE)=3978.527 E(IMPR)=421.022 E(VDW )=834.658 E(ELEC)=-29859.717 |
| E(HARM)=0.000 E(CDIH)=27.201 E(NCS )=0.000 E(NOE )=71.826 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.756 E(kin)=70.671 temperature=2.582 |
| Etotal =75.760 grad(E)=0.269 E(BOND)=48.609 E(ANGL)=64.806 |
| E(DIHE)=14.868 E(IMPR)=8.375 E(VDW )=42.673 E(ELEC)=51.830 |
| E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=3.685 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-2819.658 E(kin)=13695.225 temperature=500.436 |
| Etotal =-16514.883 grad(E)=35.233 E(BOND)=4342.445 E(ANGL)=3622.323 |
| E(DIHE)=4014.639 E(IMPR)=425.977 E(VDW )=811.370 E(ELEC)=-29828.546 |
| E(HARM)=0.000 E(CDIH)=27.026 E(NCS )=0.000 E(NOE )=69.881 |
| 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 150 steps -----------------------
| E(kin)+E(total)=97.973 E(kin)=75.733 temperature=2.767 |
| Etotal =117.789 grad(E)=0.267 E(BOND)=50.991 E(ANGL)=60.126 |
| E(DIHE)=57.003 E(IMPR)=18.724 E(VDW )=39.536 E(ELEC)=66.486 |
| E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=7.772 |
| 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 1083522 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083478 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083194 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1082944 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3087.581 E(kin)=13645.514 temperature=498.619 |
| Etotal =-16733.095 grad(E)=35.165 E(BOND)=4298.287 E(ANGL)=3595.331 |
| E(DIHE)=3942.093 E(IMPR)=424.635 E(VDW )=825.601 E(ELEC)=-29906.340 |
| E(HARM)=0.000 E(CDIH)=29.500 E(NCS )=0.000 E(NOE )=57.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3003.354 E(kin)=13704.034 temperature=500.758 |
| Etotal =-16707.388 grad(E)=35.068 E(BOND)=4309.167 E(ANGL)=3610.743 |
| E(DIHE)=3948.352 E(IMPR)=410.834 E(VDW )=828.444 E(ELEC)=-29919.328 |
| E(HARM)=0.000 E(CDIH)=28.388 E(NCS )=0.000 E(NOE )=76.012 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=60.058 E(kin)=80.930 temperature=2.957 |
| Etotal =102.896 grad(E)=0.382 E(BOND)=58.327 E(ANGL)=56.166 |
| E(DIHE)=11.716 E(IMPR)=12.282 E(VDW )=69.286 E(ELEC)=95.706 |
| E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=7.173 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2865.582 E(kin)=13697.427 temperature=500.516 |
| Etotal =-16563.009 grad(E)=35.192 E(BOND)=4334.126 E(ANGL)=3619.428 |
| E(DIHE)=3998.068 E(IMPR)=422.191 E(VDW )=815.638 E(ELEC)=-29851.241 |
| E(HARM)=0.000 E(CDIH)=27.367 E(NCS )=0.000 E(NOE )=71.414 |
| 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 200 steps -----------------------
| E(kin)+E(total)=120.116 E(kin)=77.160 temperature=2.819 |
| Etotal =141.425 grad(E)=0.308 E(BOND)=54.847 E(ANGL)=59.373 |
| E(DIHE)=57.404 E(IMPR)=18.538 E(VDW )=49.266 E(ELEC)=84.560 |
| E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=8.075 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.02397 0.01601 0.00849
ang. mom. [amu A/ps] : 272872.98462-266860.69055 529856.91247
kin. ener. [Kcal/mol] : 0.49521
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-3525.495 E(kin)=13019.836 temperature=475.756 |
| Etotal =-16545.331 grad(E)=34.714 E(BOND)=4225.266 E(ANGL)=3686.262 |
| E(DIHE)=3942.093 E(IMPR)=594.490 E(VDW )=825.601 E(ELEC)=-29906.340 |
| E(HARM)=0.000 E(CDIH)=29.500 E(NCS )=0.000 E(NOE )=57.796 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1082754 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083041 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083166 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083314 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-4109.891 E(kin)=12994.185 temperature=474.819 |
| Etotal =-17104.076 grad(E)=34.444 E(BOND)=4162.391 E(ANGL)=3471.468 |
| E(DIHE)=3933.009 E(IMPR)=458.341 E(VDW )=812.659 E(ELEC)=-30036.276 |
| E(HARM)=0.000 E(CDIH)=17.757 E(NCS )=0.000 E(NOE )=76.576 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3908.049 E(kin)=13070.098 temperature=477.593 |
| Etotal =-16978.147 grad(E)=34.664 E(BOND)=4213.761 E(ANGL)=3481.312 |
| E(DIHE)=3932.990 E(IMPR)=499.713 E(VDW )=804.077 E(ELEC)=-30007.290 |
| E(HARM)=0.000 E(CDIH)=24.674 E(NCS )=0.000 E(NOE )=72.616 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=186.697 E(kin)=86.940 temperature=3.177 |
| Etotal =159.660 grad(E)=0.235 E(BOND)=64.250 E(ANGL)=59.583 |
| E(DIHE)=10.038 E(IMPR)=27.172 E(VDW )=35.169 E(ELEC)=42.205 |
| E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=8.399 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1083765 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083864 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1083964 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084178 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-4325.178 E(kin)=13012.188 temperature=475.477 |
| Etotal =-17337.367 grad(E)=34.462 E(BOND)=4092.496 E(ANGL)=3391.644 |
| E(DIHE)=3946.117 E(IMPR)=463.405 E(VDW )=725.430 E(ELEC)=-30041.523 |
| E(HARM)=0.000 E(CDIH)=20.634 E(NCS )=0.000 E(NOE )=64.432 |
| 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)=-4197.304 E(kin)=13028.711 temperature=476.081 |
| Etotal =-17226.015 grad(E)=34.469 E(BOND)=4179.697 E(ANGL)=3428.976 |
| E(DIHE)=3947.812 E(IMPR)=479.964 E(VDW )=783.059 E(ELEC)=-30138.931 |
| E(HARM)=0.000 E(CDIH)=24.241 E(NCS )=0.000 E(NOE )=69.168 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=97.596 E(kin)=74.535 temperature=2.724 |
| Etotal =123.159 grad(E)=0.185 E(BOND)=73.514 E(ANGL)=31.220 |
| E(DIHE)=15.664 E(IMPR)=16.592 E(VDW )=49.427 E(ELEC)=70.890 |
| E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=8.966 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-4052.676 E(kin)=13049.404 temperature=476.837 |
| Etotal =-17102.081 grad(E)=34.566 E(BOND)=4196.729 E(ANGL)=3455.144 |
| E(DIHE)=3940.401 E(IMPR)=489.838 E(VDW )=793.568 E(ELEC)=-30073.111 |
| E(HARM)=0.000 E(CDIH)=24.458 E(NCS )=0.000 E(NOE )=70.892 |
| 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 100 steps -----------------------
| E(kin)+E(total)=207.623 E(kin)=83.578 temperature=3.054 |
| Etotal =188.917 grad(E)=0.233 E(BOND)=71.108 E(ANGL)=54.288 |
| E(DIHE)=15.099 E(IMPR)=24.583 E(VDW )=44.163 E(ELEC)=87.953 |
| E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=8.857 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1084298 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084521 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1084748 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085086 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085207 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-4342.781 E(kin)=13008.400 temperature=475.339 |
| Etotal =-17351.181 grad(E)=34.409 E(BOND)=4083.272 E(ANGL)=3484.900 |
| E(DIHE)=3916.906 E(IMPR)=487.412 E(VDW )=741.200 E(ELEC)=-30165.155 |
| E(HARM)=0.000 E(CDIH)=21.403 E(NCS )=0.000 E(NOE )=78.880 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4307.614 E(kin)=13000.413 temperature=475.047 |
| Etotal =-17308.028 grad(E)=34.406 E(BOND)=4165.076 E(ANGL)=3446.300 |
| E(DIHE)=3933.810 E(IMPR)=487.161 E(VDW )=825.062 E(ELEC)=-30260.352 |
| E(HARM)=0.000 E(CDIH)=25.197 E(NCS )=0.000 E(NOE )=69.718 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.673 E(kin)=66.153 temperature=2.417 |
| Etotal =68.584 grad(E)=0.192 E(BOND)=50.928 E(ANGL)=45.703 |
| E(DIHE)=11.820 E(IMPR)=12.415 E(VDW )=64.146 E(ELEC)=98.281 |
| E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=4.451 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-4137.656 E(kin)=13033.074 temperature=476.240 |
| Etotal =-17170.730 grad(E)=34.513 E(BOND)=4186.178 E(ANGL)=3452.196 |
| E(DIHE)=3938.204 E(IMPR)=488.946 E(VDW )=804.066 E(ELEC)=-30135.525 |
| E(HARM)=0.000 E(CDIH)=24.704 E(NCS )=0.000 E(NOE )=70.501 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=208.414 E(kin)=81.541 temperature=2.980 |
| Etotal =186.511 grad(E)=0.232 E(BOND)=66.769 E(ANGL)=51.754 |
| E(DIHE)=14.430 E(IMPR)=21.350 E(VDW )=53.780 E(ELEC)=127.153 |
| E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=7.695 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1085087 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085494 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1085920 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1086038 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-4425.369 E(kin)=12971.437 temperature=473.988 |
| Etotal =-17396.805 grad(E)=34.217 E(BOND)=4052.160 E(ANGL)=3525.273 |
| E(DIHE)=3923.909 E(IMPR)=485.606 E(VDW )=779.053 E(ELEC)=-30252.193 |
| E(HARM)=0.000 E(CDIH)=23.301 E(NCS )=0.000 E(NOE )=66.085 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4375.410 E(kin)=13007.850 temperature=475.318 |
| Etotal =-17383.261 grad(E)=34.350 E(BOND)=4142.681 E(ANGL)=3454.101 |
| E(DIHE)=3937.159 E(IMPR)=467.276 E(VDW )=835.149 E(ELEC)=-30323.702 |
| E(HARM)=0.000 E(CDIH)=27.867 E(NCS )=0.000 E(NOE )=76.208 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=53.014 E(kin)=69.056 temperature=2.523 |
| Etotal =81.571 grad(E)=0.146 E(BOND)=56.859 E(ANGL)=32.177 |
| E(DIHE)=16.687 E(IMPR)=8.039 E(VDW )=65.289 E(ELEC)=92.406 |
| E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=9.196 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-4197.094 E(kin)=13026.768 temperature=476.010 |
| Etotal =-17223.862 grad(E)=34.472 E(BOND)=4175.303 E(ANGL)=3452.672 |
| E(DIHE)=3937.943 E(IMPR)=483.528 E(VDW )=811.837 E(ELEC)=-30182.569 |
| E(HARM)=0.000 E(CDIH)=25.495 E(NCS )=0.000 E(NOE )=71.928 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=209.473 E(kin)=79.361 temperature=2.900 |
| Etotal =190.322 grad(E)=0.225 E(BOND)=67.131 E(ANGL)=47.627 |
| E(DIHE)=15.033 E(IMPR)=21.121 E(VDW )=58.447 E(ELEC)=144.569 |
| E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=8.465 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : 0.05413 -0.02203 0.01582
ang. mom. [amu A/ps] :-226430.21037-324198.29398-127553.29898
kin. ener. [Kcal/mol] : 2.01116
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-4938.870 E(kin)=12241.175 temperature=447.303 |
| Etotal =-17180.045 grad(E)=33.847 E(BOND)=3983.878 E(ANGL)=3616.072 |
| E(DIHE)=3923.909 E(IMPR)=679.848 E(VDW )=779.053 E(ELEC)=-30252.193 |
| E(HARM)=0.000 E(CDIH)=23.301 E(NCS )=0.000 E(NOE )=66.085 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1086161 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1086443 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1086516 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1086643 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-5608.530 E(kin)=12347.858 temperature=451.202 |
| Etotal =-17956.388 grad(E)=33.227 E(BOND)=3920.187 E(ANGL)=3372.066 |
| E(DIHE)=3931.851 E(IMPR)=550.654 E(VDW )=800.839 E(ELEC)=-30617.924 |
| E(HARM)=0.000 E(CDIH)=17.958 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5369.318 E(kin)=12399.478 temperature=453.088 |
| Etotal =-17768.796 grad(E)=33.417 E(BOND)=3971.514 E(ANGL)=3350.377 |
| E(DIHE)=3935.943 E(IMPR)=566.506 E(VDW )=832.049 E(ELEC)=-30517.956 |
| E(HARM)=0.000 E(CDIH)=25.582 E(NCS )=0.000 E(NOE )=67.190 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=211.870 E(kin)=88.022 temperature=3.216 |
| Etotal =181.165 grad(E)=0.249 E(BOND)=53.848 E(ANGL)=59.228 |
| E(DIHE)=8.990 E(IMPR)=31.744 E(VDW )=27.903 E(ELEC)=97.897 |
| E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=5.411 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1086889 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1087028 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1087298 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1087712 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-5734.916 E(kin)=12282.189 temperature=448.802 |
| Etotal =-18017.105 grad(E)=33.044 E(BOND)=3907.360 E(ANGL)=3254.901 |
| E(DIHE)=3970.977 E(IMPR)=555.407 E(VDW )=1040.405 E(ELEC)=-30839.855 |
| E(HARM)=0.000 E(CDIH)=20.371 E(NCS )=0.000 E(NOE )=73.330 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5698.889 E(kin)=12327.363 temperature=450.453 |
| Etotal =-18026.252 grad(E)=33.188 E(BOND)=3931.449 E(ANGL)=3267.742 |
| E(DIHE)=3951.812 E(IMPR)=539.920 E(VDW )=897.675 E(ELEC)=-30719.002 |
| E(HARM)=0.000 E(CDIH)=25.783 E(NCS )=0.000 E(NOE )=78.369 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.007 E(kin)=71.249 temperature=2.603 |
| Etotal =71.229 grad(E)=0.278 E(BOND)=62.780 E(ANGL)=50.259 |
| E(DIHE)=11.856 E(IMPR)=11.573 E(VDW )=117.093 E(ELEC)=122.935 |
| E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=4.792 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-5534.103 E(kin)=12363.421 temperature=451.770 |
| Etotal =-17897.524 grad(E)=33.302 E(BOND)=3951.481 E(ANGL)=3309.060 |
| E(DIHE)=3943.877 E(IMPR)=553.213 E(VDW )=864.862 E(ELEC)=-30618.479 |
| E(HARM)=0.000 E(CDIH)=25.683 E(NCS )=0.000 E(NOE )=72.780 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=223.855 E(kin)=87.819 temperature=3.209 |
| Etotal =188.462 grad(E)=0.287 E(BOND)=61.820 E(ANGL)=68.732 |
| E(DIHE)=13.177 E(IMPR)=27.341 E(VDW )=91.221 E(ELEC)=149.844 |
| E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=7.574 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1088094 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1088584 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1088646 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1089131 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5940.073 E(kin)=12512.596 temperature=457.221 |
| Etotal =-18452.668 grad(E)=32.443 E(BOND)=3850.901 E(ANGL)=3087.816 |
| E(DIHE)=3932.633 E(IMPR)=494.393 E(VDW )=879.648 E(ELEC)=-30796.997 |
| E(HARM)=0.000 E(CDIH)=21.640 E(NCS )=0.000 E(NOE )=77.299 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5880.861 E(kin)=12344.225 temperature=451.069 |
| Etotal =-18225.086 grad(E)=33.096 E(BOND)=3933.793 E(ANGL)=3242.077 |
| E(DIHE)=3943.251 E(IMPR)=499.185 E(VDW )=1010.545 E(ELEC)=-30949.771 |
| E(HARM)=0.000 E(CDIH)=22.256 E(NCS )=0.000 E(NOE )=73.579 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=110.826 E(kin)=86.689 temperature=3.168 |
| Etotal =127.874 grad(E)=0.320 E(BOND)=67.049 E(ANGL)=52.977 |
| E(DIHE)=12.097 E(IMPR)=17.834 E(VDW )=50.166 E(ELEC)=110.773 |
| E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=6.431 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-5649.689 E(kin)=12357.022 temperature=451.537 |
| Etotal =-18006.711 grad(E)=33.234 E(BOND)=3945.585 E(ANGL)=3286.732 |
| E(DIHE)=3943.668 E(IMPR)=535.204 E(VDW )=913.423 E(ELEC)=-30728.910 |
| E(HARM)=0.000 E(CDIH)=24.540 E(NCS )=0.000 E(NOE )=73.046 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=253.420 E(kin)=87.911 temperature=3.212 |
| Etotal =230.159 grad(E)=0.314 E(BOND)=64.155 E(ANGL)=71.288 |
| E(DIHE)=12.831 E(IMPR)=35.398 E(VDW )=105.370 E(ELEC)=208.444 |
| E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=7.223 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1089823 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1090541 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1090404 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1090916 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1091675 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-5992.323 E(kin)=12321.892 temperature=450.253 |
| Etotal =-18314.215 grad(E)=32.905 E(BOND)=3986.961 E(ANGL)=3147.479 |
| E(DIHE)=3936.340 E(IMPR)=504.285 E(VDW )=1013.438 E(ELEC)=-30996.598 |
| E(HARM)=0.000 E(CDIH)=19.912 E(NCS )=0.000 E(NOE )=73.968 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5986.996 E(kin)=12318.650 temperature=450.134 |
| Etotal =-18305.646 grad(E)=33.076 E(BOND)=3932.247 E(ANGL)=3210.920 |
| E(DIHE)=3939.876 E(IMPR)=498.569 E(VDW )=984.353 E(ELEC)=-30969.120 |
| E(HARM)=0.000 E(CDIH)=23.033 E(NCS )=0.000 E(NOE )=74.476 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.702 E(kin)=56.127 temperature=2.051 |
| Etotal =58.309 grad(E)=0.224 E(BOND)=41.807 E(ANGL)=43.294 |
| E(DIHE)=9.829 E(IMPR)=14.395 E(VDW )=68.815 E(ELEC)=69.723 |
| E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=5.575 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-5734.016 E(kin)=12347.429 temperature=451.186 |
| Etotal =-18081.445 grad(E)=33.194 E(BOND)=3942.251 E(ANGL)=3267.779 |
| E(DIHE)=3942.720 E(IMPR)=526.045 E(VDW )=931.155 E(ELEC)=-30788.962 |
| E(HARM)=0.000 E(CDIH)=24.163 E(NCS )=0.000 E(NOE )=73.404 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=263.916 E(kin)=82.825 temperature=3.026 |
| Etotal =239.448 grad(E)=0.302 E(BOND)=59.642 E(ANGL)=73.196 |
| E(DIHE)=12.261 E(IMPR)=35.260 E(VDW )=102.246 E(ELEC)=211.237 |
| E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=6.876 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.01162 -0.00734 0.03065
ang. mom. [amu A/ps] :-162084.18203-537728.81949-104905.73487
kin. ener. [Kcal/mol] : 0.61906
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-6525.152 E(kin)=11568.395 temperature=422.719 |
| Etotal =-18093.547 grad(E)=32.606 E(BOND)=3921.548 E(ANGL)=3231.846 |
| E(DIHE)=3936.340 E(IMPR)=705.999 E(VDW )=1013.438 E(ELEC)=-30996.598 |
| E(HARM)=0.000 E(CDIH)=19.912 E(NCS )=0.000 E(NOE )=73.968 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1091949 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1092057 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1092285 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1092303 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-7172.986 E(kin)=11602.983 temperature=423.983 |
| Etotal =-18775.968 grad(E)=32.157 E(BOND)=3795.052 E(ANGL)=3105.843 |
| E(DIHE)=3938.998 E(IMPR)=557.332 E(VDW )=956.466 E(ELEC)=-31221.495 |
| E(HARM)=0.000 E(CDIH)=17.263 E(NCS )=0.000 E(NOE )=74.572 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6958.060 E(kin)=11710.686 temperature=427.919 |
| Etotal =-18668.746 grad(E)=32.076 E(BOND)=3788.528 E(ANGL)=3100.251 |
| E(DIHE)=3931.562 E(IMPR)=573.421 E(VDW )=950.542 E(ELEC)=-31112.472 |
| E(HARM)=0.000 E(CDIH)=22.797 E(NCS )=0.000 E(NOE )=76.626 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=251.220 E(kin)=83.549 temperature=3.053 |
| Etotal =219.564 grad(E)=0.212 E(BOND)=52.195 E(ANGL)=68.848 |
| E(DIHE)=7.957 E(IMPR)=36.912 E(VDW )=42.654 E(ELEC)=78.529 |
| E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=5.087 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1092478 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1092806 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1093224 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1093887 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-7250.889 E(kin)=11479.728 temperature=419.479 |
| Etotal =-18730.617 grad(E)=32.168 E(BOND)=3872.479 E(ANGL)=3027.997 |
| E(DIHE)=3942.143 E(IMPR)=551.451 E(VDW )=1032.492 E(ELEC)=-31242.250 |
| E(HARM)=0.000 E(CDIH)=20.208 E(NCS )=0.000 E(NOE )=64.864 |
| 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)=-7272.860 E(kin)=11637.981 temperature=425.262 |
| Etotal =-18910.840 grad(E)=31.845 E(BOND)=3745.172 E(ANGL)=3035.278 |
| E(DIHE)=3947.544 E(IMPR)=526.168 E(VDW )=968.478 E(ELEC)=-31226.767 |
| E(HARM)=0.000 E(CDIH)=20.428 E(NCS )=0.000 E(NOE )=72.859 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.430 E(kin)=57.215 temperature=2.091 |
| Etotal =52.818 grad(E)=0.190 E(BOND)=37.212 E(ANGL)=39.997 |
| E(DIHE)=6.724 E(IMPR)=11.518 E(VDW )=35.873 E(ELEC)=34.451 |
| E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=8.914 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7115.460 E(kin)=11674.333 temperature=426.591 |
| Etotal =-18789.793 grad(E)=31.960 E(BOND)=3766.850 E(ANGL)=3067.765 |
| E(DIHE)=3939.553 E(IMPR)=549.794 E(VDW )=959.510 E(ELEC)=-31169.620 |
| E(HARM)=0.000 E(CDIH)=21.612 E(NCS )=0.000 E(NOE )=74.742 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=238.378 E(kin)=80.302 temperature=2.934 |
| Etotal =200.378 grad(E)=0.232 E(BOND)=50.244 E(ANGL)=65.002 |
| E(DIHE)=10.868 E(IMPR)=36.136 E(VDW )=40.417 E(ELEC)=83.323 |
| E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=7.498 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1094442 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1094803 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1095122 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1096015 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-7262.049 E(kin)=11649.193 temperature=425.672 |
| Etotal =-18911.242 grad(E)=31.736 E(BOND)=3767.580 E(ANGL)=3041.552 |
| E(DIHE)=3929.223 E(IMPR)=556.807 E(VDW )=1069.123 E(ELEC)=-31353.421 |
| E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=65.509 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7251.202 E(kin)=11635.172 temperature=425.160 |
| Etotal =-18886.373 grad(E)=31.877 E(BOND)=3748.660 E(ANGL)=3044.991 |
| E(DIHE)=3941.748 E(IMPR)=532.498 E(VDW )=977.735 E(ELEC)=-31220.502 |
| E(HARM)=0.000 E(CDIH)=19.472 E(NCS )=0.000 E(NOE )=69.026 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.197 E(kin)=54.038 temperature=1.975 |
| Etotal =62.136 grad(E)=0.313 E(BOND)=40.998 E(ANGL)=44.453 |
| E(DIHE)=12.023 E(IMPR)=12.605 E(VDW )=55.445 E(ELEC)=63.687 |
| E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=7.662 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-7160.707 E(kin)=11661.279 temperature=426.114 |
| Etotal =-18821.987 grad(E)=31.933 E(BOND)=3760.787 E(ANGL)=3060.174 |
| E(DIHE)=3940.284 E(IMPR)=544.029 E(VDW )=965.585 E(ELEC)=-31186.580 |
| E(HARM)=0.000 E(CDIH)=20.899 E(NCS )=0.000 E(NOE )=72.837 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=205.400 E(kin)=74.921 temperature=2.738 |
| Etotal =173.572 grad(E)=0.265 E(BOND)=48.133 E(ANGL)=59.923 |
| E(DIHE)=11.314 E(IMPR)=31.464 E(VDW )=46.771 E(ELEC)=80.968 |
| E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=8.019 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1096969 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097261 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1097773 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1098429 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-7532.922 E(kin)=11669.512 temperature=426.414 |
| Etotal =-19202.433 grad(E)=31.416 E(BOND)=3711.225 E(ANGL)=2961.792 |
| E(DIHE)=3957.191 E(IMPR)=518.516 E(VDW )=1094.876 E(ELEC)=-31550.082 |
| E(HARM)=0.000 E(CDIH)=27.855 E(NCS )=0.000 E(NOE )=76.194 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7403.490 E(kin)=11663.916 temperature=426.210 |
| Etotal =-19067.406 grad(E)=31.774 E(BOND)=3752.420 E(ANGL)=3019.976 |
| E(DIHE)=3933.802 E(IMPR)=527.170 E(VDW )=1023.536 E(ELEC)=-31408.601 |
| E(HARM)=0.000 E(CDIH)=22.177 E(NCS )=0.000 E(NOE )=62.115 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=94.881 E(kin)=53.859 temperature=1.968 |
| Etotal =105.786 grad(E)=0.271 E(BOND)=35.351 E(ANGL)=51.912 |
| E(DIHE)=9.889 E(IMPR)=13.881 E(VDW )=32.379 E(ELEC)=85.136 |
| E(HARM)=0.000 E(CDIH)=5.119 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7221.403 E(kin)=11661.939 temperature=426.138 |
| Etotal =-18883.341 grad(E)=31.893 E(BOND)=3758.695 E(ANGL)=3050.124 |
| E(DIHE)=3938.664 E(IMPR)=539.814 E(VDW )=980.073 E(ELEC)=-31242.086 |
| E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=70.156 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=212.001 E(kin)=70.259 temperature=2.567 |
| Etotal =191.537 grad(E)=0.275 E(BOND)=45.422 E(ANGL)=60.579 |
| E(DIHE)=11.328 E(IMPR)=29.051 E(VDW )=50.324 E(ELEC)=126.378 |
| E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=8.952 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.01733 0.02079 0.02417
ang. mom. [amu A/ps] : 98177.97980 632064.01515 485352.09834
kin. ener. [Kcal/mol] : 0.72236
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-7969.787 E(kin)=11005.664 temperature=402.157 |
| Etotal =-18975.450 grad(E)=31.212 E(BOND)=3647.798 E(ANGL)=3044.796 |
| E(DIHE)=3957.191 E(IMPR)=725.923 E(VDW )=1094.876 E(ELEC)=-31550.082 |
| E(HARM)=0.000 E(CDIH)=27.855 E(NCS )=0.000 E(NOE )=76.194 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1098929 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1099465 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1099560 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1100092 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-8664.186 E(kin)=11028.983 temperature=403.009 |
| Etotal =-19693.169 grad(E)=30.496 E(BOND)=3624.590 E(ANGL)=2803.193 |
| E(DIHE)=3930.123 E(IMPR)=568.304 E(VDW )=1207.565 E(ELEC)=-31911.151 |
| E(HARM)=0.000 E(CDIH)=18.623 E(NCS )=0.000 E(NOE )=65.585 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8404.322 E(kin)=11032.171 temperature=403.125 |
| Etotal =-19436.493 grad(E)=31.003 E(BOND)=3648.699 E(ANGL)=2926.981 |
| E(DIHE)=3941.501 E(IMPR)=593.771 E(VDW )=1096.591 E(ELEC)=-31726.338 |
| E(HARM)=0.000 E(CDIH)=22.225 E(NCS )=0.000 E(NOE )=60.077 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=224.094 E(kin)=68.094 temperature=2.488 |
| Etotal =195.597 grad(E)=0.314 E(BOND)=50.889 E(ANGL)=70.284 |
| E(DIHE)=11.425 E(IMPR)=37.551 E(VDW )=34.795 E(ELEC)=81.469 |
| E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=4.836 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1100227 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1100301 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1100273 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1100450 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-8931.970 E(kin)=11038.063 temperature=403.341 |
| Etotal =-19970.032 grad(E)=30.292 E(BOND)=3636.523 E(ANGL)=2757.442 |
| E(DIHE)=3935.429 E(IMPR)=543.243 E(VDW )=1132.111 E(ELEC)=-32051.356 |
| E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=59.944 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8802.898 E(kin)=10980.316 temperature=401.231 |
| Etotal =-19783.213 grad(E)=30.700 E(BOND)=3620.379 E(ANGL)=2847.546 |
| E(DIHE)=3936.213 E(IMPR)=534.203 E(VDW )=1208.921 E(ELEC)=-32018.879 |
| E(HARM)=0.000 E(CDIH)=20.197 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)=71.952 E(kin)=49.142 temperature=1.796 |
| Etotal =87.407 grad(E)=0.265 E(BOND)=53.429 E(ANGL)=46.466 |
| E(DIHE)=10.084 E(IMPR)=12.356 E(VDW )=27.877 E(ELEC)=51.318 |
| E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=6.293 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-8603.610 E(kin)=11006.243 temperature=402.178 |
| Etotal =-19609.853 grad(E)=30.851 E(BOND)=3634.539 E(ANGL)=2887.263 |
| E(DIHE)=3938.857 E(IMPR)=563.987 E(VDW )=1152.756 E(ELEC)=-31872.609 |
| E(HARM)=0.000 E(CDIH)=21.211 E(NCS )=0.000 E(NOE )=64.142 |
| 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 100 steps -----------------------
| E(kin)+E(total)=259.641 E(kin)=64.793 temperature=2.368 |
| Etotal =230.224 grad(E)=0.328 E(BOND)=54.062 E(ANGL)=71.603 |
| E(DIHE)=11.095 E(IMPR)=40.847 E(VDW )=64.408 E(ELEC)=161.340 |
| E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=6.929 |
| 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 1100786 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1101367 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1101594 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1102047 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8941.965 E(kin)=10989.662 temperature=401.572 |
| Etotal =-19931.627 grad(E)=30.330 E(BOND)=3616.759 E(ANGL)=2761.902 |
| E(DIHE)=3951.609 E(IMPR)=527.232 E(VDW )=1098.320 E(ELEC)=-31995.680 |
| E(HARM)=0.000 E(CDIH)=35.856 E(NCS )=0.000 E(NOE )=72.375 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9004.687 E(kin)=10946.155 temperature=399.982 |
| Etotal =-19950.843 grad(E)=30.582 E(BOND)=3587.758 E(ANGL)=2805.908 |
| E(DIHE)=3948.551 E(IMPR)=526.002 E(VDW )=1097.481 E(ELEC)=-32005.801 |
| E(HARM)=0.000 E(CDIH)=24.859 E(NCS )=0.000 E(NOE )=64.398 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.155 E(kin)=55.705 temperature=2.036 |
| Etotal =67.944 grad(E)=0.231 E(BOND)=29.506 E(ANGL)=35.871 |
| E(DIHE)=19.617 E(IMPR)=8.944 E(VDW )=14.335 E(ELEC)=40.855 |
| E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=6.758 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-8737.302 E(kin)=10986.214 temperature=401.446 |
| Etotal =-19723.516 grad(E)=30.762 E(BOND)=3618.946 E(ANGL)=2860.145 |
| E(DIHE)=3942.088 E(IMPR)=551.325 E(VDW )=1134.331 E(ELEC)=-31917.006 |
| E(HARM)=0.000 E(CDIH)=22.427 E(NCS )=0.000 E(NOE )=64.227 |
| 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 150 steps -----------------------
| E(kin)+E(total)=285.100 E(kin)=68.084 temperature=2.488 |
| Etotal =250.425 grad(E)=0.325 E(BOND)=52.202 E(ANGL)=72.922 |
| E(DIHE)=15.206 E(IMPR)=38.205 E(VDW )=59.271 E(ELEC)=147.825 |
| E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=6.874 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1102377 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1102986 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1103404 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1103778 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-9263.287 E(kin)=10891.379 temperature=397.981 |
| Etotal =-20154.666 grad(E)=30.602 E(BOND)=3661.420 E(ANGL)=2801.759 |
| E(DIHE)=3912.421 E(IMPR)=515.317 E(VDW )=1168.839 E(ELEC)=-32304.234 |
| E(HARM)=0.000 E(CDIH)=26.822 E(NCS )=0.000 E(NOE )=62.990 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9079.568 E(kin)=10985.493 temperature=401.420 |
| Etotal =-20065.062 grad(E)=30.545 E(BOND)=3587.551 E(ANGL)=2799.603 |
| E(DIHE)=3938.476 E(IMPR)=531.045 E(VDW )=1190.636 E(ELEC)=-32202.160 |
| E(HARM)=0.000 E(CDIH)=21.869 E(NCS )=0.000 E(NOE )=67.919 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=111.593 E(kin)=54.908 temperature=2.006 |
| Etotal =126.549 grad(E)=0.232 E(BOND)=50.598 E(ANGL)=39.744 |
| E(DIHE)=11.494 E(IMPR)=20.442 E(VDW )=36.615 E(ELEC)=107.676 |
| E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=4.389 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-8822.869 E(kin)=10986.034 temperature=401.439 |
| Etotal =-19808.903 grad(E)=30.708 E(BOND)=3611.097 E(ANGL)=2845.009 |
| E(DIHE)=3941.185 E(IMPR)=546.255 E(VDW )=1148.407 E(ELEC)=-31988.295 |
| E(HARM)=0.000 E(CDIH)=22.288 E(NCS )=0.000 E(NOE )=65.150 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=293.325 E(kin)=65.041 temperature=2.377 |
| Etotal =270.020 grad(E)=0.318 E(BOND)=53.559 E(ANGL)=71.207 |
| E(DIHE)=14.453 E(IMPR)=35.725 E(VDW )=59.702 E(ELEC)=185.833 |
| E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=6.543 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : 0.00802 -0.01123 -0.01440
ang. mom. [amu A/ps] : 108436.02215 121050.96013 -54360.24327
kin. ener. [Kcal/mol] : 0.21826
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-9692.320 E(kin)=10240.577 temperature=374.200 |
| Etotal =-19932.897 grad(E)=30.419 E(BOND)=3602.071 E(ANGL)=2876.750 |
| E(DIHE)=3912.421 E(IMPR)=721.445 E(VDW )=1168.839 E(ELEC)=-32304.234 |
| E(HARM)=0.000 E(CDIH)=26.822 E(NCS )=0.000 E(NOE )=62.990 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1104038 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1103656 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1103574 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1104105 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10308.409 E(kin)=10267.152 temperature=375.171 |
| Etotal =-20575.562 grad(E)=29.755 E(BOND)=3506.365 E(ANGL)=2665.323 |
| E(DIHE)=3957.049 E(IMPR)=519.609 E(VDW )=1123.362 E(ELEC)=-32449.257 |
| E(HARM)=0.000 E(CDIH)=23.611 E(NCS )=0.000 E(NOE )=78.375 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10064.340 E(kin)=10337.580 temperature=377.744 |
| Etotal =-20401.919 grad(E)=30.008 E(BOND)=3483.761 E(ANGL)=2705.382 |
| E(DIHE)=3929.778 E(IMPR)=570.597 E(VDW )=1150.688 E(ELEC)=-32336.200 |
| E(HARM)=0.000 E(CDIH)=21.541 E(NCS )=0.000 E(NOE )=72.533 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=186.018 E(kin)=80.238 temperature=2.932 |
| Etotal =166.574 grad(E)=0.213 E(BOND)=66.370 E(ANGL)=52.143 |
| E(DIHE)=9.745 E(IMPR)=41.085 E(VDW )=30.581 E(ELEC)=44.896 |
| E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=7.802 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1104359 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1104639 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1104467 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1104791 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10562.072 E(kin)=10287.394 temperature=375.911 |
| Etotal =-20849.466 grad(E)=29.559 E(BOND)=3533.856 E(ANGL)=2606.759 |
| E(DIHE)=3924.696 E(IMPR)=553.501 E(VDW )=1248.062 E(ELEC)=-32817.652 |
| E(HARM)=0.000 E(CDIH)=23.568 E(NCS )=0.000 E(NOE )=77.743 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10430.610 E(kin)=10294.444 temperature=376.168 |
| Etotal =-20725.053 grad(E)=29.727 E(BOND)=3439.647 E(ANGL)=2659.885 |
| E(DIHE)=3939.764 E(IMPR)=541.877 E(VDW )=1170.951 E(ELEC)=-32572.513 |
| E(HARM)=0.000 E(CDIH)=22.304 E(NCS )=0.000 E(NOE )=73.032 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=52.636 E(kin)=59.247 temperature=2.165 |
| Etotal =74.321 grad(E)=0.175 E(BOND)=64.217 E(ANGL)=32.264 |
| E(DIHE)=17.377 E(IMPR)=23.458 E(VDW )=33.788 E(ELEC)=83.237 |
| E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=5.746 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10247.475 E(kin)=10316.012 temperature=376.956 |
| Etotal =-20563.486 grad(E)=29.867 E(BOND)=3461.704 E(ANGL)=2682.633 |
| E(DIHE)=3934.771 E(IMPR)=556.237 E(VDW )=1160.820 E(ELEC)=-32454.357 |
| E(HARM)=0.000 E(CDIH)=21.923 E(NCS )=0.000 E(NOE )=72.783 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=228.528 E(kin)=73.752 temperature=2.695 |
| Etotal =206.735 grad(E)=0.240 E(BOND)=68.927 E(ANGL)=48.964 |
| E(DIHE)=14.947 E(IMPR)=36.405 E(VDW )=33.779 E(ELEC)=135.768 |
| E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=6.856 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1105033 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1105473 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1106070 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1106630 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10818.429 E(kin)=10331.144 temperature=377.509 |
| Etotal =-21149.572 grad(E)=29.451 E(BOND)=3432.173 E(ANGL)=2619.090 |
| E(DIHE)=3914.797 E(IMPR)=489.334 E(VDW )=1349.854 E(ELEC)=-33035.590 |
| E(HARM)=0.000 E(CDIH)=18.383 E(NCS )=0.000 E(NOE )=62.387 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10679.365 E(kin)=10295.665 temperature=376.213 |
| Etotal =-20975.030 grad(E)=29.551 E(BOND)=3416.948 E(ANGL)=2622.950 |
| E(DIHE)=3930.877 E(IMPR)=523.102 E(VDW )=1297.947 E(ELEC)=-32858.058 |
| E(HARM)=0.000 E(CDIH)=21.169 E(NCS )=0.000 E(NOE )=70.035 |
| 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)=66.415 E(kin)=48.381 temperature=1.768 |
| Etotal =85.620 grad(E)=0.195 E(BOND)=54.977 E(ANGL)=34.383 |
| E(DIHE)=9.116 E(IMPR)=22.626 E(VDW )=45.334 E(ELEC)=81.310 |
| E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=4.865 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10391.438 E(kin)=10309.229 temperature=376.708 |
| Etotal =-20700.667 grad(E)=29.762 E(BOND)=3446.785 E(ANGL)=2662.739 |
| E(DIHE)=3933.473 E(IMPR)=545.192 E(VDW )=1206.529 E(ELEC)=-32588.924 |
| E(HARM)=0.000 E(CDIH)=21.672 E(NCS )=0.000 E(NOE )=71.867 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=278.815 E(kin)=67.071 temperature=2.451 |
| Etotal =261.866 grad(E)=0.271 E(BOND)=67.970 E(ANGL)=52.763 |
| E(DIHE)=13.417 E(IMPR)=36.031 E(VDW )=74.996 E(ELEC)=225.186 |
| E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=6.396 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1107030 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1107726 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1108227 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1109033 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-10876.223 E(kin)=10288.358 temperature=375.946 |
| Etotal =-21164.581 grad(E)=29.606 E(BOND)=3450.538 E(ANGL)=2632.946 |
| E(DIHE)=3901.734 E(IMPR)=520.247 E(VDW )=1237.338 E(ELEC)=-32988.429 |
| E(HARM)=0.000 E(CDIH)=15.409 E(NCS )=0.000 E(NOE )=65.636 |
| 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)=-10900.313 E(kin)=10269.584 temperature=375.260 |
| Etotal =-21169.897 grad(E)=29.414 E(BOND)=3391.059 E(ANGL)=2665.107 |
| E(DIHE)=3913.609 E(IMPR)=524.145 E(VDW )=1286.643 E(ELEC)=-33029.263 |
| E(HARM)=0.000 E(CDIH)=20.328 E(NCS )=0.000 E(NOE )=58.474 |
| 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)=26.418 E(kin)=47.436 temperature=1.733 |
| Etotal =45.374 grad(E)=0.165 E(BOND)=50.958 E(ANGL)=36.154 |
| E(DIHE)=8.380 E(IMPR)=20.618 E(VDW )=26.672 E(ELEC)=56.675 |
| E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=6.866 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10518.657 E(kin)=10299.318 temperature=376.346 |
| Etotal =-20817.975 grad(E)=29.675 E(BOND)=3432.854 E(ANGL)=2663.331 |
| E(DIHE)=3928.507 E(IMPR)=539.930 E(VDW )=1226.557 E(ELEC)=-32699.008 |
| E(HARM)=0.000 E(CDIH)=21.336 E(NCS )=0.000 E(NOE )=68.519 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=327.157 E(kin)=65.047 temperature=2.377 |
| Etotal =305.333 grad(E)=0.291 E(BOND)=68.530 E(ANGL)=49.151 |
| E(DIHE)=15.051 E(IMPR)=34.103 E(VDW )=74.830 E(ELEC)=274.209 |
| E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=8.723 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.01748 -0.00472 0.00216
ang. mom. [amu A/ps] : 402481.51103 166945.84676 402965.80515
kin. ener. [Kcal/mol] : 0.18233
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-11427.676 E(kin)=9505.065 temperature=347.324 |
| Etotal =-20932.741 grad(E)=29.548 E(BOND)=3397.257 E(ANGL)=2709.969 |
| E(DIHE)=3901.734 E(IMPR)=728.346 E(VDW )=1237.338 E(ELEC)=-32988.429 |
| E(HARM)=0.000 E(CDIH)=15.409 E(NCS )=0.000 E(NOE )=65.636 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1109343 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1109371 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1109369 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-12027.233 E(kin)=9581.435 temperature=350.114 |
| Etotal =-21608.668 grad(E)=28.884 E(BOND)=3365.008 E(ANGL)=2486.591 |
| E(DIHE)=3921.186 E(IMPR)=492.946 E(VDW )=1335.792 E(ELEC)=-33284.005 |
| E(HARM)=0.000 E(CDIH)=15.298 E(NCS )=0.000 E(NOE )=58.517 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11807.668 E(kin)=9652.998 temperature=352.729 |
| Etotal =-21460.666 grad(E)=29.017 E(BOND)=3302.588 E(ANGL)=2543.690 |
| E(DIHE)=3928.693 E(IMPR)=550.939 E(VDW )=1225.653 E(ELEC)=-33099.259 |
| E(HARM)=0.000 E(CDIH)=17.931 E(NCS )=0.000 E(NOE )=69.100 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=193.309 E(kin)=63.494 temperature=2.320 |
| Etotal =162.908 grad(E)=0.226 E(BOND)=61.819 E(ANGL)=62.737 |
| E(DIHE)=14.374 E(IMPR)=51.127 E(VDW )=40.355 E(ELEC)=82.205 |
| E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=8.647 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1109718 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1109831 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1110268 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1111054 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-12244.429 E(kin)=9657.580 temperature=352.897 |
| Etotal =-21902.009 grad(E)=28.569 E(BOND)=3360.938 E(ANGL)=2458.089 |
| E(DIHE)=3919.389 E(IMPR)=521.732 E(VDW )=1405.187 E(ELEC)=-33658.755 |
| E(HARM)=0.000 E(CDIH)=17.000 E(NCS )=0.000 E(NOE )=74.411 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12105.934 E(kin)=9606.668 temperature=351.036 |
| Etotal =-21712.602 grad(E)=28.821 E(BOND)=3288.085 E(ANGL)=2512.984 |
| E(DIHE)=3931.885 E(IMPR)=518.405 E(VDW )=1419.401 E(ELEC)=-33476.181 |
| E(HARM)=0.000 E(CDIH)=21.512 E(NCS )=0.000 E(NOE )=71.308 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=65.977 E(kin)=46.959 temperature=1.716 |
| Etotal =91.192 grad(E)=0.210 E(BOND)=54.508 E(ANGL)=38.092 |
| E(DIHE)=10.908 E(IMPR)=19.875 E(VDW )=49.718 E(ELEC)=143.998 |
| E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=4.949 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-11956.801 E(kin)=9629.833 temperature=351.883 |
| Etotal =-21586.634 grad(E)=28.919 E(BOND)=3295.336 E(ANGL)=2528.337 |
| E(DIHE)=3930.289 E(IMPR)=534.672 E(VDW )=1322.527 E(ELEC)=-33287.720 |
| E(HARM)=0.000 E(CDIH)=19.721 E(NCS )=0.000 E(NOE )=70.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=207.609 E(kin)=60.456 temperature=2.209 |
| Etotal =182.470 grad(E)=0.239 E(BOND)=58.728 E(ANGL)=54.122 |
| E(DIHE)=12.859 E(IMPR)=42.060 E(VDW )=106.933 E(ELEC)=221.955 |
| E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=7.131 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1111697 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1112530 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1113262 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1114354 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12412.568 E(kin)=9653.497 temperature=352.747 |
| Etotal =-22066.065 grad(E)=28.356 E(BOND)=3253.015 E(ANGL)=2459.492 |
| E(DIHE)=3917.436 E(IMPR)=477.522 E(VDW )=1473.738 E(ELEC)=-33717.708 |
| E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=55.335 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12349.416 E(kin)=9598.171 temperature=350.726 |
| Etotal =-21947.587 grad(E)=28.616 E(BOND)=3257.372 E(ANGL)=2504.209 |
| E(DIHE)=3916.995 E(IMPR)=502.502 E(VDW )=1432.720 E(ELEC)=-33645.723 |
| E(HARM)=0.000 E(CDIH)=20.373 E(NCS )=0.000 E(NOE )=63.966 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.867 E(kin)=35.746 temperature=1.306 |
| Etotal =54.003 grad(E)=0.168 E(BOND)=57.064 E(ANGL)=33.467 |
| E(DIHE)=5.692 E(IMPR)=19.839 E(VDW )=19.232 E(ELEC)=56.318 |
| E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=7.607 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12087.673 E(kin)=9619.279 temperature=351.497 |
| Etotal =-21706.951 grad(E)=28.818 E(BOND)=3282.681 E(ANGL)=2520.294 |
| E(DIHE)=3925.858 E(IMPR)=523.949 E(VDW )=1359.258 E(ELEC)=-33407.054 |
| E(HARM)=0.000 E(CDIH)=19.939 E(NCS )=0.000 E(NOE )=68.125 |
| 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 150 steps -----------------------
| E(kin)+E(total)=252.431 E(kin)=55.546 temperature=2.030 |
| Etotal =228.302 grad(E)=0.261 E(BOND)=60.869 E(ANGL)=49.553 |
| E(DIHE)=12.661 E(IMPR)=39.250 E(VDW )=102.200 E(ELEC)=249.762 |
| E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=7.864 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1115414 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1116499 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1118078 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1119522 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-12486.107 E(kin)=9611.409 temperature=351.209 |
| Etotal =-22097.516 grad(E)=28.500 E(BOND)=3237.362 E(ANGL)=2553.090 |
| E(DIHE)=3940.128 E(IMPR)=494.299 E(VDW )=1465.042 E(ELEC)=-33853.310 |
| E(HARM)=0.000 E(CDIH)=16.325 E(NCS )=0.000 E(NOE )=49.547 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12500.986 E(kin)=9587.199 temperature=350.325 |
| Etotal =-22088.184 grad(E)=28.489 E(BOND)=3246.453 E(ANGL)=2491.784 |
| E(DIHE)=3921.113 E(IMPR)=494.645 E(VDW )=1450.074 E(ELEC)=-33774.916 |
| E(HARM)=0.000 E(CDIH)=20.157 E(NCS )=0.000 E(NOE )=62.505 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.710 E(kin)=51.087 temperature=1.867 |
| Etotal =50.226 grad(E)=0.138 E(BOND)=62.437 E(ANGL)=46.647 |
| E(DIHE)=10.155 E(IMPR)=15.265 E(VDW )=25.966 E(ELEC)=71.897 |
| E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=6.030 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-12191.001 E(kin)=9611.259 temperature=351.204 |
| Etotal =-21802.260 grad(E)=28.736 E(BOND)=3273.624 E(ANGL)=2513.167 |
| E(DIHE)=3924.672 E(IMPR)=516.623 E(VDW )=1381.962 E(ELEC)=-33499.020 |
| E(HARM)=0.000 E(CDIH)=19.993 E(NCS )=0.000 E(NOE )=66.720 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=283.090 E(kin)=56.209 temperature=2.054 |
| Etotal =258.791 grad(E)=0.276 E(BOND)=63.241 E(ANGL)=50.379 |
| E(DIHE)=12.257 E(IMPR)=37.077 E(VDW )=97.717 E(ELEC)=271.019 |
| E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=7.835 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.01359 -0.01140 0.00166
ang. mom. [amu A/ps] :-137633.84677 53281.83908-163425.12923
kin. ener. [Kcal/mol] : 0.17412
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-13037.243 E(kin)=8836.164 temperature=322.881 |
| Etotal =-21873.406 grad(E)=28.545 E(BOND)=3188.527 E(ANGL)=2628.316 |
| E(DIHE)=3940.128 E(IMPR)=692.019 E(VDW )=1465.042 E(ELEC)=-33853.310 |
| E(HARM)=0.000 E(CDIH)=16.325 E(NCS )=0.000 E(NOE )=49.547 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1120133 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1119681 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1119611 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13749.781 E(kin)=8872.592 temperature=324.212 |
| Etotal =-22622.373 grad(E)=27.893 E(BOND)=3207.561 E(ANGL)=2403.137 |
| E(DIHE)=3933.097 E(IMPR)=462.079 E(VDW )=1505.204 E(ELEC)=-34220.735 |
| E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=70.246 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13468.877 E(kin)=8982.368 temperature=328.224 |
| Etotal =-22451.245 grad(E)=27.946 E(BOND)=3155.289 E(ANGL)=2418.307 |
| E(DIHE)=3941.356 E(IMPR)=511.848 E(VDW )=1467.137 E(ELEC)=-34030.433 |
| E(HARM)=0.000 E(CDIH)=20.834 E(NCS )=0.000 E(NOE )=64.416 |
| 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)=251.993 E(kin)=62.397 temperature=2.280 |
| Etotal =224.862 grad(E)=0.242 E(BOND)=48.307 E(ANGL)=77.030 |
| E(DIHE)=7.197 E(IMPR)=39.582 E(VDW )=35.324 E(ELEC)=125.073 |
| E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=6.498 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1119196 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1119125 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1119333 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1119308 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13922.585 E(kin)=8972.235 temperature=327.853 |
| Etotal =-22894.821 grad(E)=27.475 E(BOND)=3154.130 E(ANGL)=2323.306 |
| E(DIHE)=3927.901 E(IMPR)=534.802 E(VDW )=1584.832 E(ELEC)=-34502.494 |
| E(HARM)=0.000 E(CDIH)=14.841 E(NCS )=0.000 E(NOE )=67.860 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13826.031 E(kin)=8916.664 temperature=325.823 |
| Etotal =-22742.696 grad(E)=27.664 E(BOND)=3124.551 E(ANGL)=2370.537 |
| E(DIHE)=3931.722 E(IMPR)=510.983 E(VDW )=1544.214 E(ELEC)=-34306.944 |
| E(HARM)=0.000 E(CDIH)=19.145 E(NCS )=0.000 E(NOE )=63.096 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=51.220 E(kin)=29.537 temperature=1.079 |
| Etotal =63.661 grad(E)=0.108 E(BOND)=42.085 E(ANGL)=26.478 |
| E(DIHE)=9.966 E(IMPR)=23.946 E(VDW )=51.158 E(ELEC)=125.614 |
| E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=3.054 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13647.454 E(kin)=8949.516 temperature=327.023 |
| Etotal =-22596.971 grad(E)=27.805 E(BOND)=3139.920 E(ANGL)=2394.422 |
| E(DIHE)=3936.539 E(IMPR)=511.415 E(VDW )=1505.675 E(ELEC)=-34168.688 |
| E(HARM)=0.000 E(CDIH)=19.990 E(NCS )=0.000 E(NOE )=63.756 |
| 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 100 steps -----------------------
| E(kin)+E(total)=254.856 E(kin)=58.840 temperature=2.150 |
| Etotal =220.326 grad(E)=0.235 E(BOND)=47.839 E(ANGL)=62.352 |
| E(DIHE)=9.938 E(IMPR)=32.715 E(VDW )=58.461 E(ELEC)=186.616 |
| E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=5.119 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1119654 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1120351 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1120902 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1121537 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-13966.815 E(kin)=8920.143 temperature=325.950 |
| Etotal =-22886.958 grad(E)=27.551 E(BOND)=3105.291 E(ANGL)=2335.754 |
| E(DIHE)=3963.517 E(IMPR)=497.132 E(VDW )=1613.085 E(ELEC)=-34477.948 |
| E(HARM)=0.000 E(CDIH)=9.848 E(NCS )=0.000 E(NOE )=66.362 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13973.238 E(kin)=8898.762 temperature=325.169 |
| Etotal =-22872.000 grad(E)=27.548 E(BOND)=3108.959 E(ANGL)=2358.906 |
| E(DIHE)=3935.318 E(IMPR)=494.860 E(VDW )=1510.456 E(ELEC)=-34362.137 |
| E(HARM)=0.000 E(CDIH)=18.023 E(NCS )=0.000 E(NOE )=63.614 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.885 E(kin)=37.488 temperature=1.370 |
| Etotal =40.088 grad(E)=0.090 E(BOND)=45.006 E(ANGL)=30.406 |
| E(DIHE)=8.940 E(IMPR)=18.139 E(VDW )=48.620 E(ELEC)=64.158 |
| E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=5.268 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-13756.049 E(kin)=8932.598 temperature=326.405 |
| Etotal =-22688.647 grad(E)=27.719 E(BOND)=3129.600 E(ANGL)=2382.583 |
| E(DIHE)=3936.132 E(IMPR)=505.897 E(VDW )=1507.269 E(ELEC)=-34233.171 |
| E(HARM)=0.000 E(CDIH)=19.334 E(NCS )=0.000 E(NOE )=63.709 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=259.090 E(kin)=57.871 temperature=2.115 |
| Etotal =222.951 grad(E)=0.233 E(BOND)=49.132 E(ANGL)=56.395 |
| E(DIHE)=9.634 E(IMPR)=29.734 E(VDW )=55.421 E(ELEC)=181.398 |
| E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=5.170 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1122354 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1123178 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1124304 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-13992.821 E(kin)=8794.757 temperature=321.368 |
| Etotal =-22787.578 grad(E)=27.846 E(BOND)=3174.252 E(ANGL)=2326.235 |
| E(DIHE)=3947.846 E(IMPR)=478.852 E(VDW )=1643.971 E(ELEC)=-34448.986 |
| E(HARM)=0.000 E(CDIH)=19.597 E(NCS )=0.000 E(NOE )=70.655 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14033.487 E(kin)=8895.273 temperature=325.041 |
| Etotal =-22928.760 grad(E)=27.504 E(BOND)=3106.907 E(ANGL)=2348.544 |
| E(DIHE)=3976.097 E(IMPR)=482.899 E(VDW )=1650.390 E(ELEC)=-34574.860 |
| E(HARM)=0.000 E(CDIH)=19.812 E(NCS )=0.000 E(NOE )=61.451 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.877 E(kin)=49.953 temperature=1.825 |
| Etotal =53.782 grad(E)=0.153 E(BOND)=47.322 E(ANGL)=26.932 |
| E(DIHE)=12.422 E(IMPR)=14.598 E(VDW )=26.403 E(ELEC)=62.219 |
| E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=4.727 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-13825.408 E(kin)=8923.267 temperature=326.064 |
| Etotal =-22748.675 grad(E)=27.666 E(BOND)=3123.927 E(ANGL)=2374.074 |
| E(DIHE)=3946.123 E(IMPR)=500.148 E(VDW )=1543.049 E(ELEC)=-34318.593 |
| E(HARM)=0.000 E(CDIH)=19.453 E(NCS )=0.000 E(NOE )=63.144 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=255.014 E(kin)=58.282 temperature=2.130 |
| Etotal =220.938 grad(E)=0.235 E(BOND)=49.667 E(ANGL)=52.762 |
| E(DIHE)=20.191 E(IMPR)=28.557 E(VDW )=79.489 E(ELEC)=218.031 |
| E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=5.156 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.02214 0.01065 0.01086
ang. mom. [amu A/ps] : 52936.84161 205304.87795 -18959.95307
kin. ener. [Kcal/mol] : 0.39585
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-14419.904 E(kin)=8163.837 temperature=298.314 |
| Etotal =-22583.741 grad(E)=27.984 E(BOND)=3124.584 E(ANGL)=2392.480 |
| E(DIHE)=3947.846 E(IMPR)=666.112 E(VDW )=1643.971 E(ELEC)=-34448.986 |
| E(HARM)=0.000 E(CDIH)=19.597 E(NCS )=0.000 E(NOE )=70.655 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1125160 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1125191 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1126056 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-15408.058 E(kin)=8221.093 temperature=300.406 |
| Etotal =-23629.151 grad(E)=26.869 E(BOND)=2919.482 E(ANGL)=2230.650 |
| E(DIHE)=3941.209 E(IMPR)=484.036 E(VDW )=1722.822 E(ELEC)=-35013.643 |
| E(HARM)=0.000 E(CDIH)=17.062 E(NCS )=0.000 E(NOE )=69.231 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14990.626 E(kin)=8331.304 temperature=304.433 |
| Etotal =-23321.930 grad(E)=27.015 E(BOND)=3012.535 E(ANGL)=2235.869 |
| E(DIHE)=3955.863 E(IMPR)=499.671 E(VDW )=1650.791 E(ELEC)=-34762.661 |
| E(HARM)=0.000 E(CDIH)=20.776 E(NCS )=0.000 E(NOE )=65.226 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=311.912 E(kin)=59.146 temperature=2.161 |
| Etotal =279.233 grad(E)=0.286 E(BOND)=59.270 E(ANGL)=60.938 |
| E(DIHE)=11.526 E(IMPR)=38.321 E(VDW )=48.030 E(ELEC)=198.151 |
| E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=3.545 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1126272 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1126609 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1127496 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1128686 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-15636.641 E(kin)=8244.691 temperature=301.268 |
| Etotal =-23881.332 grad(E)=26.602 E(BOND)=2945.936 E(ANGL)=2195.513 |
| E(DIHE)=3929.962 E(IMPR)=458.775 E(VDW )=1585.123 E(ELEC)=-35084.245 |
| E(HARM)=0.000 E(CDIH)=21.261 E(NCS )=0.000 E(NOE )=66.344 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15528.574 E(kin)=8238.768 temperature=301.052 |
| Etotal =-23767.341 grad(E)=26.618 E(BOND)=2960.543 E(ANGL)=2208.702 |
| E(DIHE)=3933.601 E(IMPR)=462.605 E(VDW )=1668.097 E(ELEC)=-35086.803 |
| E(HARM)=0.000 E(CDIH)=19.100 E(NCS )=0.000 E(NOE )=66.813 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=67.538 E(kin)=31.134 temperature=1.138 |
| Etotal =73.489 grad(E)=0.156 E(BOND)=47.470 E(ANGL)=31.956 |
| E(DIHE)=11.113 E(IMPR)=14.236 E(VDW )=53.119 E(ELEC)=44.502 |
| E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=5.264 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-15259.600 E(kin)=8285.036 temperature=302.743 |
| Etotal =-23544.636 grad(E)=26.816 E(BOND)=2986.539 E(ANGL)=2222.286 |
| E(DIHE)=3944.732 E(IMPR)=481.138 E(VDW )=1659.444 E(ELEC)=-34924.732 |
| E(HARM)=0.000 E(CDIH)=19.938 E(NCS )=0.000 E(NOE )=66.019 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=351.101 E(kin)=66.140 temperature=2.417 |
| Etotal =302.132 grad(E)=0.304 E(BOND)=59.657 E(ANGL)=50.516 |
| E(DIHE)=15.876 E(IMPR)=34.337 E(VDW )=51.372 E(ELEC)=216.539 |
| E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=4.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1129916 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1131023 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1132203 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-15723.992 E(kin)=8228.758 temperature=300.686 |
| Etotal =-23952.750 grad(E)=26.305 E(BOND)=2878.474 E(ANGL)=2165.633 |
| E(DIHE)=3928.692 E(IMPR)=485.117 E(VDW )=1707.599 E(ELEC)=-35192.933 |
| E(HARM)=0.000 E(CDIH)=16.209 E(NCS )=0.000 E(NOE )=58.459 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15680.035 E(kin)=8219.147 temperature=300.335 |
| Etotal =-23899.182 grad(E)=26.491 E(BOND)=2944.976 E(ANGL)=2181.157 |
| E(DIHE)=3934.670 E(IMPR)=457.445 E(VDW )=1689.032 E(ELEC)=-35189.947 |
| E(HARM)=0.000 E(CDIH)=18.989 E(NCS )=0.000 E(NOE )=64.496 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.741 E(kin)=36.380 temperature=1.329 |
| Etotal =47.970 grad(E)=0.187 E(BOND)=59.610 E(ANGL)=26.064 |
| E(DIHE)=6.687 E(IMPR)=16.016 E(VDW )=31.100 E(ELEC)=72.598 |
| E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=7.310 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-15399.745 E(kin)=8263.073 temperature=301.940 |
| Etotal =-23662.818 grad(E)=26.708 E(BOND)=2972.685 E(ANGL)=2208.576 |
| E(DIHE)=3941.378 E(IMPR)=473.240 E(VDW )=1669.307 E(ELEC)=-35013.137 |
| E(HARM)=0.000 E(CDIH)=19.621 E(NCS )=0.000 E(NOE )=65.512 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=348.967 E(kin)=65.744 temperature=2.402 |
| Etotal =299.260 grad(E)=0.311 E(BOND)=62.777 E(ANGL)=47.996 |
| E(DIHE)=14.333 E(IMPR)=31.564 E(VDW )=47.711 E(ELEC)=220.561 |
| E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=5.672 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1134068 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1135216 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1136516 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1137898 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-15926.513 E(kin)=8242.545 temperature=301.190 |
| Etotal =-24169.058 grad(E)=26.104 E(BOND)=2822.677 E(ANGL)=2211.283 |
| E(DIHE)=3931.519 E(IMPR)=435.311 E(VDW )=1668.722 E(ELEC)=-35323.441 |
| E(HARM)=0.000 E(CDIH)=23.047 E(NCS )=0.000 E(NOE )=61.825 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15807.545 E(kin)=8235.065 temperature=300.917 |
| Etotal =-24042.610 grad(E)=26.385 E(BOND)=2934.570 E(ANGL)=2175.838 |
| E(DIHE)=3936.168 E(IMPR)=451.318 E(VDW )=1685.221 E(ELEC)=-35304.506 |
| E(HARM)=0.000 E(CDIH)=18.573 E(NCS )=0.000 E(NOE )=60.208 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=58.903 E(kin)=33.398 temperature=1.220 |
| Etotal =72.892 grad(E)=0.218 E(BOND)=59.181 E(ANGL)=27.456 |
| E(DIHE)=8.585 E(IMPR)=15.779 E(VDW )=20.178 E(ELEC)=57.424 |
| E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=4.414 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-15501.695 E(kin)=8256.071 temperature=301.684 |
| Etotal =-23757.766 grad(E)=26.627 E(BOND)=2963.156 E(ANGL)=2200.391 |
| E(DIHE)=3940.076 E(IMPR)=467.760 E(VDW )=1673.285 E(ELEC)=-35085.979 |
| E(HARM)=0.000 E(CDIH)=19.359 E(NCS )=0.000 E(NOE )=64.186 |
| 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)=351.258 E(kin)=60.561 temperature=2.213 |
| Etotal =309.098 grad(E)=0.322 E(BOND)=64.060 E(ANGL)=46.012 |
| E(DIHE)=13.327 E(IMPR)=29.992 E(VDW )=43.088 E(ELEC)=230.711 |
| E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=5.854 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.02246 0.00940 -0.01708
ang. mom. [amu A/ps] :-217179.73858 205735.02035-123117.53827
kin. ener. [Kcal/mol] : 0.48518
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-16598.403 E(kin)=7413.454 temperature=270.894 |
| Etotal =-24011.857 grad(E)=26.331 E(BOND)=2779.399 E(ANGL)=2278.366 |
| E(DIHE)=3931.519 E(IMPR)=568.706 E(VDW )=1668.722 E(ELEC)=-35323.441 |
| E(HARM)=0.000 E(CDIH)=23.047 E(NCS )=0.000 E(NOE )=61.825 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1138884 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1138865 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1139179 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-17064.547 E(kin)=7570.410 temperature=276.630 |
| Etotal =-24634.957 grad(E)=25.653 E(BOND)=2756.372 E(ANGL)=2038.553 |
| E(DIHE)=3942.263 E(IMPR)=459.956 E(VDW )=1746.546 E(ELEC)=-35643.935 |
| E(HARM)=0.000 E(CDIH)=19.376 E(NCS )=0.000 E(NOE )=45.913 |
| 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)=-16860.403 E(kin)=7585.860 temperature=277.194 |
| Etotal =-24446.263 grad(E)=25.867 E(BOND)=2839.999 E(ANGL)=2063.004 |
| E(DIHE)=3939.870 E(IMPR)=449.767 E(VDW )=1706.333 E(ELEC)=-35524.368 |
| E(HARM)=0.000 E(CDIH)=18.872 E(NCS )=0.000 E(NOE )=60.260 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=168.288 E(kin)=53.693 temperature=1.962 |
| Etotal =160.567 grad(E)=0.208 E(BOND)=48.930 E(ANGL)=46.285 |
| E(DIHE)=5.663 E(IMPR)=29.925 E(VDW )=27.205 E(ELEC)=112.182 |
| E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=6.006 |
| 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 1139663 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1140266 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1140960 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-17333.798 E(kin)=7565.737 temperature=276.459 |
| Etotal =-24899.534 grad(E)=25.325 E(BOND)=2772.649 E(ANGL)=2026.629 |
| E(DIHE)=3914.672 E(IMPR)=433.540 E(VDW )=1811.501 E(ELEC)=-35940.590 |
| E(HARM)=0.000 E(CDIH)=21.878 E(NCS )=0.000 E(NOE )=60.187 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17217.277 E(kin)=7558.481 temperature=276.194 |
| Etotal =-24775.758 grad(E)=25.550 E(BOND)=2807.250 E(ANGL)=2038.261 |
| E(DIHE)=3933.126 E(IMPR)=435.061 E(VDW )=1806.707 E(ELEC)=-35875.201 |
| E(HARM)=0.000 E(CDIH)=18.861 E(NCS )=0.000 E(NOE )=60.179 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=71.602 E(kin)=34.164 temperature=1.248 |
| Etotal =72.225 grad(E)=0.171 E(BOND)=47.593 E(ANGL)=23.357 |
| E(DIHE)=12.968 E(IMPR)=11.563 E(VDW )=27.384 E(ELEC)=74.273 |
| E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=6.961 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-17038.840 E(kin)=7572.171 temperature=276.694 |
| Etotal =-24611.011 grad(E)=25.708 E(BOND)=2823.624 E(ANGL)=2050.632 |
| E(DIHE)=3936.498 E(IMPR)=442.414 E(VDW )=1756.520 E(ELEC)=-35699.785 |
| E(HARM)=0.000 E(CDIH)=18.866 E(NCS )=0.000 E(NOE )=60.220 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=220.372 E(kin)=47.037 temperature=1.719 |
| Etotal =206.497 grad(E)=0.248 E(BOND)=50.968 E(ANGL)=38.691 |
| E(DIHE)=10.559 E(IMPR)=23.847 E(VDW )=57.129 E(ELEC)=199.554 |
| E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=6.501 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1141346 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1142009 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1142511 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1143249 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-17364.793 E(kin)=7616.742 temperature=278.323 |
| Etotal =-24981.535 grad(E)=25.237 E(BOND)=2761.691 E(ANGL)=1991.567 |
| E(DIHE)=3929.308 E(IMPR)=430.349 E(VDW )=1696.496 E(ELEC)=-35871.021 |
| E(HARM)=0.000 E(CDIH)=16.124 E(NCS )=0.000 E(NOE )=63.951 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-17339.840 E(kin)=7530.499 temperature=275.171 |
| Etotal =-24870.339 grad(E)=25.443 E(BOND)=2803.642 E(ANGL)=2028.181 |
| E(DIHE)=3919.549 E(IMPR)=433.258 E(VDW )=1830.522 E(ELEC)=-35965.492 |
| E(HARM)=0.000 E(CDIH)=17.641 E(NCS )=0.000 E(NOE )=62.359 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.910 E(kin)=36.556 temperature=1.336 |
| Etotal =40.594 grad(E)=0.115 E(BOND)=37.828 E(ANGL)=26.370 |
| E(DIHE)=6.916 E(IMPR)=13.980 E(VDW )=61.921 E(ELEC)=62.667 |
| E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=3.738 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-17139.174 E(kin)=7558.280 temperature=276.186 |
| Etotal =-24697.454 grad(E)=25.620 E(BOND)=2816.964 E(ANGL)=2043.149 |
| E(DIHE)=3930.848 E(IMPR)=439.362 E(VDW )=1781.187 E(ELEC)=-35788.354 |
| E(HARM)=0.000 E(CDIH)=18.458 E(NCS )=0.000 E(NOE )=60.933 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=229.409 E(kin)=48.024 temperature=1.755 |
| Etotal =209.574 grad(E)=0.247 E(BOND)=47.933 E(ANGL)=36.630 |
| E(DIHE)=12.414 E(IMPR)=21.515 E(VDW )=68.344 E(ELEC)=208.676 |
| E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=5.818 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1144229 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1144980 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1146225 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-17463.697 E(kin)=7550.106 temperature=275.888 |
| Etotal =-25013.803 grad(E)=25.416 E(BOND)=2832.775 E(ANGL)=2023.725 |
| E(DIHE)=3946.340 E(IMPR)=420.618 E(VDW )=1810.014 E(ELEC)=-36131.340 |
| E(HARM)=0.000 E(CDIH)=13.980 E(NCS )=0.000 E(NOE )=70.084 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-17440.363 E(kin)=7536.929 temperature=275.406 |
| Etotal =-24977.291 grad(E)=25.362 E(BOND)=2785.384 E(ANGL)=1995.002 |
| E(DIHE)=3951.462 E(IMPR)=435.934 E(VDW )=1788.403 E(ELEC)=-36014.524 |
| E(HARM)=0.000 E(CDIH)=17.931 E(NCS )=0.000 E(NOE )=63.117 |
| 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)=20.761 E(kin)=24.285 temperature=0.887 |
| Etotal =22.770 grad(E)=0.096 E(BOND)=46.420 E(ANGL)=31.111 |
| E(DIHE)=11.045 E(IMPR)=13.778 E(VDW )=56.506 E(ELEC)=82.170 |
| E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=5.419 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-17214.471 E(kin)=7552.942 temperature=275.991 |
| Etotal =-24767.413 grad(E)=25.555 E(BOND)=2809.069 E(ANGL)=2031.112 |
| E(DIHE)=3936.002 E(IMPR)=438.505 E(VDW )=1782.991 E(ELEC)=-35844.896 |
| E(HARM)=0.000 E(CDIH)=18.326 E(NCS )=0.000 E(NOE )=61.479 |
| 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 200 steps -----------------------
| E(kin)+E(total)=237.883 E(kin)=44.302 temperature=1.619 |
| Etotal =218.526 grad(E)=0.246 E(BOND)=49.486 E(ANGL)=41.024 |
| E(DIHE)=15.025 E(IMPR)=19.921 E(VDW )=65.659 E(ELEC)=209.615 |
| E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=5.799 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : 0.00014 0.00619 -0.01855
ang. mom. [amu A/ps] : 27706.15207-192080.71887 -19579.00552
kin. ener. [Kcal/mol] : 0.20988
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-18067.885 E(kin)=6789.448 temperature=248.092 |
| Etotal =-24857.333 grad(E)=25.812 E(BOND)=2793.787 E(ANGL)=2086.114 |
| E(DIHE)=3946.340 E(IMPR)=553.688 E(VDW )=1810.014 E(ELEC)=-36131.340 |
| E(HARM)=0.000 E(CDIH)=13.980 E(NCS )=0.000 E(NOE )=70.084 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1147874 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1148743 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1149106 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-18806.151 E(kin)=6893.421 temperature=251.892 |
| Etotal =-25699.571 grad(E)=24.565 E(BOND)=2697.483 E(ANGL)=1895.755 |
| E(DIHE)=3929.593 E(IMPR)=425.374 E(VDW )=1873.478 E(ELEC)=-36592.748 |
| E(HARM)=0.000 E(CDIH)=16.516 E(NCS )=0.000 E(NOE )=54.976 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-18507.484 E(kin)=6933.042 temperature=253.340 |
| Etotal =-25440.526 grad(E)=24.878 E(BOND)=2688.311 E(ANGL)=1901.481 |
| E(DIHE)=3949.646 E(IMPR)=438.844 E(VDW )=1815.390 E(ELEC)=-36318.978 |
| E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=64.391 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=223.427 E(kin)=52.605 temperature=1.922 |
| Etotal =194.642 grad(E)=0.237 E(BOND)=45.406 E(ANGL)=53.517 |
| E(DIHE)=7.387 E(IMPR)=18.366 E(VDW )=31.119 E(ELEC)=136.314 |
| E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=6.210 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1149958 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1151132 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1152404 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-18958.998 E(kin)=6889.995 temperature=251.767 |
| Etotal =-25848.992 grad(E)=24.385 E(BOND)=2715.097 E(ANGL)=1882.542 |
| E(DIHE)=3925.758 E(IMPR)=400.558 E(VDW )=1991.232 E(ELEC)=-36840.085 |
| E(HARM)=0.000 E(CDIH)=17.763 E(NCS )=0.000 E(NOE )=58.143 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-18887.912 E(kin)=6860.058 temperature=250.673 |
| Etotal =-25747.970 grad(E)=24.551 E(BOND)=2659.400 E(ANGL)=1869.675 |
| E(DIHE)=3925.968 E(IMPR)=416.402 E(VDW )=1970.692 E(ELEC)=-36670.985 |
| E(HARM)=0.000 E(CDIH)=22.014 E(NCS )=0.000 E(NOE )=58.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.213 E(kin)=32.630 temperature=1.192 |
| Etotal =43.736 grad(E)=0.157 E(BOND)=45.703 E(ANGL)=25.591 |
| E(DIHE)=5.495 E(IMPR)=10.881 E(VDW )=23.533 E(ELEC)=75.260 |
| E(HARM)=0.000 E(CDIH)=3.531 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-18697.698 E(kin)=6896.550 temperature=252.006 |
| Etotal =-25594.248 grad(E)=24.715 E(BOND)=2673.856 E(ANGL)=1885.578 |
| E(DIHE)=3937.807 E(IMPR)=427.623 E(VDW )=1893.041 E(ELEC)=-36494.982 |
| E(HARM)=0.000 E(CDIH)=21.202 E(NCS )=0.000 E(NOE )=61.627 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=248.189 E(kin)=56.989 temperature=2.082 |
| Etotal =208.638 grad(E)=0.259 E(BOND)=47.793 E(ANGL)=44.860 |
| E(DIHE)=13.511 E(IMPR)=18.809 E(VDW )=82.406 E(ELEC)=207.605 |
| E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=5.388 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1153191 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1154520 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1155381 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1156634 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-19153.464 E(kin)=6893.648 temperature=251.900 |
| Etotal =-26047.112 grad(E)=24.185 E(BOND)=2579.217 E(ANGL)=1852.340 |
| E(DIHE)=3938.157 E(IMPR)=393.617 E(VDW )=2047.732 E(ELEC)=-36939.039 |
| E(HARM)=0.000 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=66.273 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-19086.387 E(kin)=6865.859 temperature=250.885 |
| Etotal =-25952.246 grad(E)=24.376 E(BOND)=2649.969 E(ANGL)=1855.043 |
| E(DIHE)=3944.331 E(IMPR)=411.672 E(VDW )=2003.631 E(ELEC)=-36895.998 |
| E(HARM)=0.000 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=61.069 |
| 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)=49.180 E(kin)=35.966 temperature=1.314 |
| Etotal =47.762 grad(E)=0.137 E(BOND)=46.348 E(ANGL)=29.408 |
| E(DIHE)=6.715 E(IMPR)=12.358 E(VDW )=29.377 E(ELEC)=55.397 |
| E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=6.046 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-18827.261 E(kin)=6886.319 temperature=251.632 |
| Etotal =-25713.581 grad(E)=24.602 E(BOND)=2665.893 E(ANGL)=1875.400 |
| E(DIHE)=3939.982 E(IMPR)=422.306 E(VDW )=1929.904 E(ELEC)=-36628.654 |
| E(HARM)=0.000 E(CDIH)=20.147 E(NCS )=0.000 E(NOE )=61.441 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=274.672 E(kin)=52.968 temperature=1.936 |
| Etotal =241.373 grad(E)=0.277 E(BOND)=48.638 E(ANGL)=42.861 |
| E(DIHE)=12.091 E(IMPR)=18.528 E(VDW )=86.791 E(ELEC)=255.915 |
| E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=5.622 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1158062 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1159402 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1160680 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-19131.348 E(kin)=6839.671 temperature=249.928 |
| Etotal =-25971.019 grad(E)=24.315 E(BOND)=2576.762 E(ANGL)=1868.348 |
| E(DIHE)=3922.154 E(IMPR)=424.402 E(VDW )=1975.916 E(ELEC)=-36811.057 |
| E(HARM)=0.000 E(CDIH)=18.188 E(NCS )=0.000 E(NOE )=54.268 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-19158.666 E(kin)=6837.416 temperature=249.845 |
| Etotal =-25996.082 grad(E)=24.317 E(BOND)=2637.032 E(ANGL)=1851.252 |
| E(DIHE)=3932.425 E(IMPR)=394.222 E(VDW )=2030.796 E(ELEC)=-36926.456 |
| E(HARM)=0.000 E(CDIH)=15.962 E(NCS )=0.000 E(NOE )=68.685 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.082 E(kin)=33.672 temperature=1.230 |
| Etotal =38.419 grad(E)=0.098 E(BOND)=41.767 E(ANGL)=18.057 |
| E(DIHE)=8.371 E(IMPR)=15.183 E(VDW )=24.447 E(ELEC)=46.163 |
| E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=7.000 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-18910.112 E(kin)=6874.094 temperature=251.186 |
| Etotal =-25784.206 grad(E)=24.530 E(BOND)=2658.678 E(ANGL)=1869.363 |
| E(DIHE)=3938.093 E(IMPR)=415.285 E(VDW )=1955.127 E(ELEC)=-36703.104 |
| E(HARM)=0.000 E(CDIH)=19.101 E(NCS )=0.000 E(NOE )=63.252 |
| 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 200 steps -----------------------
| E(kin)+E(total)=278.026 E(kin)=53.255 temperature=1.946 |
| Etotal =242.958 grad(E)=0.274 E(BOND)=48.647 E(ANGL)=39.606 |
| E(DIHE)=11.742 E(IMPR)=21.517 E(VDW )=87.792 E(ELEC)=257.451 |
| E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=6.767 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.03534 -0.01660 0.00507
ang. mom. [amu A/ps] :-306097.98755-455869.70619-125878.93963
kin. ener. [Kcal/mol] : 0.85040
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-19632.492 E(kin)=6189.270 temperature=226.161 |
| Etotal =-25821.762 grad(E)=24.881 E(BOND)=2539.666 E(ANGL)=1929.135 |
| E(DIHE)=3922.154 E(IMPR)=549.968 E(VDW )=1975.916 E(ELEC)=-36811.057 |
| E(HARM)=0.000 E(CDIH)=18.188 E(NCS )=0.000 E(NOE )=54.268 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1161103 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1161213 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1161306 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-20519.742 E(kin)=6234.628 temperature=227.819 |
| Etotal =-26754.369 grad(E)=23.533 E(BOND)=2495.442 E(ANGL)=1748.642 |
| E(DIHE)=3938.971 E(IMPR)=383.734 E(VDW )=1996.205 E(ELEC)=-37400.835 |
| E(HARM)=0.000 E(CDIH)=19.088 E(NCS )=0.000 E(NOE )=64.383 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-20183.183 E(kin)=6266.122 temperature=228.970 |
| Etotal =-26449.304 grad(E)=23.978 E(BOND)=2538.628 E(ANGL)=1763.989 |
| E(DIHE)=3929.913 E(IMPR)=400.895 E(VDW )=1950.948 E(ELEC)=-37119.309 |
| E(HARM)=0.000 E(CDIH)=17.410 E(NCS )=0.000 E(NOE )=68.222 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=280.471 E(kin)=56.019 temperature=2.047 |
| Etotal =238.420 grad(E)=0.289 E(BOND)=36.978 E(ANGL)=44.902 |
| E(DIHE)=5.241 E(IMPR)=23.925 E(VDW )=42.243 E(ELEC)=189.378 |
| E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=5.749 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1161598 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1162350 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1163225 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-20645.492 E(kin)=6165.396 temperature=225.289 |
| Etotal =-26810.888 grad(E)=23.547 E(BOND)=2506.753 E(ANGL)=1731.874 |
| E(DIHE)=3931.690 E(IMPR)=372.345 E(VDW )=2074.402 E(ELEC)=-37498.998 |
| E(HARM)=0.000 E(CDIH)=16.926 E(NCS )=0.000 E(NOE )=54.118 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-20609.299 E(kin)=6171.668 temperature=225.518 |
| Etotal =-26780.967 grad(E)=23.598 E(BOND)=2511.359 E(ANGL)=1710.542 |
| E(DIHE)=3934.825 E(IMPR)=387.520 E(VDW )=2045.779 E(ELEC)=-37449.553 |
| E(HARM)=0.000 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=61.047 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.494 E(kin)=33.510 temperature=1.224 |
| Etotal =35.619 grad(E)=0.154 E(BOND)=28.414 E(ANGL)=20.558 |
| E(DIHE)=4.032 E(IMPR)=11.469 E(VDW )=36.604 E(ELEC)=53.076 |
| E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.774 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-20396.241 E(kin)=6218.895 temperature=227.244 |
| Etotal =-26615.136 grad(E)=23.788 E(BOND)=2524.994 E(ANGL)=1737.266 |
| E(DIHE)=3932.369 E(IMPR)=394.207 E(VDW )=1998.364 E(ELEC)=-37284.431 |
| E(HARM)=0.000 E(CDIH)=17.461 E(NCS )=0.000 E(NOE )=64.634 |
| 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 100 steps -----------------------
| E(kin)+E(total)=291.875 E(kin)=66.037 temperature=2.413 |
| Etotal =237.816 grad(E)=0.300 E(BOND)=35.682 E(ANGL)=43.972 |
| E(DIHE)=5.282 E(IMPR)=19.917 E(VDW )=61.728 E(ELEC)=215.884 |
| E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=5.766 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1163870 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1164678 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1165561 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-20782.725 E(kin)=6160.978 temperature=225.128 |
| Etotal =-26943.703 grad(E)=23.438 E(BOND)=2483.604 E(ANGL)=1717.063 |
| E(DIHE)=3929.262 E(IMPR)=379.846 E(VDW )=2124.801 E(ELEC)=-37659.131 |
| E(HARM)=0.000 E(CDIH)=17.556 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-20697.665 E(kin)=6174.095 temperature=225.607 |
| Etotal =-26871.760 grad(E)=23.488 E(BOND)=2503.716 E(ANGL)=1694.634 |
| E(DIHE)=3918.466 E(IMPR)=381.472 E(VDW )=2106.230 E(ELEC)=-37558.236 |
| E(HARM)=0.000 E(CDIH)=19.378 E(NCS )=0.000 E(NOE )=62.580 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.377 E(kin)=28.601 temperature=1.045 |
| Etotal =57.306 grad(E)=0.141 E(BOND)=31.804 E(ANGL)=25.709 |
| E(DIHE)=7.008 E(IMPR)=7.980 E(VDW )=14.209 E(ELEC)=62.844 |
| E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=5.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-20496.716 E(kin)=6203.962 temperature=226.698 |
| Etotal =-26700.677 grad(E)=23.688 E(BOND)=2517.901 E(ANGL)=1723.055 |
| E(DIHE)=3927.735 E(IMPR)=389.962 E(VDW )=2034.319 E(ELEC)=-37375.699 |
| E(HARM)=0.000 E(CDIH)=18.100 E(NCS )=0.000 E(NOE )=63.950 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=278.694 E(kin)=60.216 temperature=2.200 |
| Etotal =231.157 grad(E)=0.294 E(BOND)=35.869 E(ANGL)=43.741 |
| E(DIHE)=8.827 E(IMPR)=17.937 E(VDW )=72.064 E(ELEC)=221.465 |
| E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=5.842 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1166713 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1168067 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1169058 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-20858.329 E(kin)=6141.370 temperature=224.411 |
| Etotal =-26999.698 grad(E)=23.441 E(BOND)=2443.423 E(ANGL)=1670.839 |
| E(DIHE)=3924.402 E(IMPR)=382.394 E(VDW )=2184.511 E(ELEC)=-37687.755 |
| E(HARM)=0.000 E(CDIH)=19.160 E(NCS )=0.000 E(NOE )=63.327 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-20790.058 E(kin)=6167.122 temperature=225.352 |
| Etotal =-26957.180 grad(E)=23.383 E(BOND)=2487.351 E(ANGL)=1690.716 |
| E(DIHE)=3915.029 E(IMPR)=387.078 E(VDW )=2138.178 E(ELEC)=-37659.579 |
| E(HARM)=0.000 E(CDIH)=19.037 E(NCS )=0.000 E(NOE )=65.010 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.712 E(kin)=32.909 temperature=1.203 |
| Etotal =47.257 grad(E)=0.141 E(BOND)=31.639 E(ANGL)=27.629 |
| E(DIHE)=3.972 E(IMPR)=9.822 E(VDW )=30.166 E(ELEC)=58.855 |
| E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=6.367 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-20570.051 E(kin)=6194.752 temperature=226.362 |
| Etotal =-26764.803 grad(E)=23.612 E(BOND)=2510.264 E(ANGL)=1714.970 |
| E(DIHE)=3924.558 E(IMPR)=389.241 E(VDW )=2060.284 E(ELEC)=-37446.669 |
| E(HARM)=0.000 E(CDIH)=18.334 E(NCS )=0.000 E(NOE )=64.215 |
| 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 200 steps -----------------------
| E(kin)+E(total)=273.092 E(kin)=56.962 temperature=2.081 |
| Etotal =230.152 grad(E)=0.295 E(BOND)=37.285 E(ANGL)=42.683 |
| E(DIHE)=9.626 E(IMPR)=16.340 E(VDW )=78.389 E(ELEC)=229.698 |
| E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=5.996 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.00507 0.00255 -0.00680
ang. mom. [amu A/ps] : 340154.48196-112880.17729 322127.61432
kin. ener. [Kcal/mol] : 0.04298
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-21436.119 E(kin)=5514.345 temperature=201.499 |
| Etotal =-26950.464 grad(E)=23.565 E(BOND)=2409.364 E(ANGL)=1725.180 |
| E(DIHE)=3924.402 E(IMPR)=411.346 E(VDW )=2184.511 E(ELEC)=-37687.755 |
| E(HARM)=0.000 E(CDIH)=19.160 E(NCS )=0.000 E(NOE )=63.327 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1169391 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1169367 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1169671 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-22167.499 E(kin)=5506.633 temperature=201.217 |
| Etotal =-27674.132 grad(E)=22.398 E(BOND)=2349.410 E(ANGL)=1580.885 |
| E(DIHE)=3921.366 E(IMPR)=354.035 E(VDW )=2180.819 E(ELEC)=-38126.096 |
| E(HARM)=0.000 E(CDIH)=14.082 E(NCS )=0.000 E(NOE )=51.367 |
| 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)=-21876.907 E(kin)=5561.844 temperature=203.235 |
| Etotal =-27438.751 grad(E)=22.749 E(BOND)=2383.807 E(ANGL)=1606.819 |
| E(DIHE)=3914.516 E(IMPR)=360.230 E(VDW )=2106.162 E(ELEC)=-37889.746 |
| E(HARM)=0.000 E(CDIH)=16.469 E(NCS )=0.000 E(NOE )=62.992 |
| 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)=222.374 E(kin)=41.191 temperature=1.505 |
| Etotal =191.717 grad(E)=0.247 E(BOND)=41.661 E(ANGL)=32.716 |
| E(DIHE)=4.387 E(IMPR)=12.747 E(VDW )=42.364 E(ELEC)=126.208 |
| E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=7.232 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1169952 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1170524 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-22252.309 E(kin)=5519.110 temperature=201.673 |
| Etotal =-27771.419 grad(E)=22.273 E(BOND)=2345.917 E(ANGL)=1559.961 |
| E(DIHE)=3903.373 E(IMPR)=356.813 E(VDW )=2158.934 E(ELEC)=-38172.505 |
| E(HARM)=0.000 E(CDIH)=19.343 E(NCS )=0.000 E(NOE )=56.745 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-22229.798 E(kin)=5484.015 temperature=200.391 |
| Etotal =-27713.813 grad(E)=22.399 E(BOND)=2349.445 E(ANGL)=1568.317 |
| E(DIHE)=3906.472 E(IMPR)=348.840 E(VDW )=2166.448 E(ELEC)=-38135.405 |
| E(HARM)=0.000 E(CDIH)=18.287 E(NCS )=0.000 E(NOE )=63.784 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.231 E(kin)=32.777 temperature=1.198 |
| Etotal =33.668 grad(E)=0.155 E(BOND)=25.200 E(ANGL)=16.656 |
| E(DIHE)=7.286 E(IMPR)=9.283 E(VDW )=32.943 E(ELEC)=36.759 |
| E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=5.664 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-22053.352 E(kin)=5522.929 temperature=201.813 |
| Etotal =-27576.282 grad(E)=22.574 E(BOND)=2366.626 E(ANGL)=1587.568 |
| E(DIHE)=3910.494 E(IMPR)=354.535 E(VDW )=2136.305 E(ELEC)=-38012.576 |
| E(HARM)=0.000 E(CDIH)=17.378 E(NCS )=0.000 E(NOE )=63.388 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=236.913 E(kin)=53.850 temperature=1.968 |
| Etotal =194.575 grad(E)=0.271 E(BOND)=38.478 E(ANGL)=32.318 |
| E(DIHE)=7.235 E(IMPR)=12.521 E(VDW )=48.462 E(ELEC)=154.036 |
| E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=6.507 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1171359 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1172668 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1173602 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-22350.294 E(kin)=5499.442 temperature=200.954 |
| Etotal =-27849.736 grad(E)=22.220 E(BOND)=2341.695 E(ANGL)=1598.271 |
| E(DIHE)=3928.018 E(IMPR)=352.799 E(VDW )=2294.112 E(ELEC)=-38440.261 |
| E(HARM)=0.000 E(CDIH)=18.045 E(NCS )=0.000 E(NOE )=57.585 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-22290.982 E(kin)=5485.176 temperature=200.433 |
| Etotal =-27776.158 grad(E)=22.322 E(BOND)=2344.251 E(ANGL)=1567.847 |
| E(DIHE)=3921.063 E(IMPR)=349.434 E(VDW )=2239.317 E(ELEC)=-38273.308 |
| E(HARM)=0.000 E(CDIH)=18.307 E(NCS )=0.000 E(NOE )=56.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.614 E(kin)=20.437 temperature=0.747 |
| Etotal =36.829 grad(E)=0.132 E(BOND)=24.613 E(ANGL)=17.914 |
| E(DIHE)=10.374 E(IMPR)=9.305 E(VDW )=40.097 E(ELEC)=77.904 |
| E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=2.933 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-22132.562 E(kin)=5510.345 temperature=201.353 |
| Etotal =-27642.907 grad(E)=22.490 E(BOND)=2359.168 E(ANGL)=1580.994 |
| E(DIHE)=3914.017 E(IMPR)=352.835 E(VDW )=2170.642 E(ELEC)=-38099.486 |
| E(HARM)=0.000 E(CDIH)=17.688 E(NCS )=0.000 E(NOE )=61.235 |
| 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 150 steps -----------------------
| E(kin)+E(total)=223.984 E(kin)=48.879 temperature=1.786 |
| Etotal =185.929 grad(E)=0.262 E(BOND)=36.058 E(ANGL)=29.828 |
| E(DIHE)=9.777 E(IMPR)=11.797 E(VDW )=66.781 E(ELEC)=181.516 |
| E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=6.354 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1174592 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1175567 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1176523 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-22475.006 E(kin)=5474.803 temperature=200.054 |
| Etotal =-27949.808 grad(E)=22.256 E(BOND)=2314.245 E(ANGL)=1552.878 |
| E(DIHE)=3918.133 E(IMPR)=353.463 E(VDW )=2283.786 E(ELEC)=-38440.900 |
| E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=54.006 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-22408.824 E(kin)=5488.179 temperature=200.543 |
| Etotal =-27897.002 grad(E)=22.224 E(BOND)=2329.944 E(ANGL)=1547.372 |
| E(DIHE)=3926.824 E(IMPR)=343.695 E(VDW )=2282.055 E(ELEC)=-38400.484 |
| E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=57.742 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=45.174 E(kin)=23.251 temperature=0.850 |
| Etotal =51.620 grad(E)=0.110 E(BOND)=22.344 E(ANGL)=20.536 |
| E(DIHE)=5.651 E(IMPR)=13.530 E(VDW )=17.120 E(ELEC)=29.963 |
| E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=3.807 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-22201.628 E(kin)=5504.803 temperature=201.150 |
| Etotal =-27706.431 grad(E)=22.423 E(BOND)=2351.862 E(ANGL)=1572.589 |
| E(DIHE)=3917.219 E(IMPR)=350.550 E(VDW )=2198.496 E(ELEC)=-38174.736 |
| E(HARM)=0.000 E(CDIH)=17.228 E(NCS )=0.000 E(NOE )=60.362 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=229.013 E(kin)=44.935 temperature=1.642 |
| Etotal =196.721 grad(E)=0.260 E(BOND)=35.498 E(ANGL)=31.380 |
| E(DIHE)=10.509 E(IMPR)=12.876 E(VDW )=75.799 E(ELEC)=204.751 |
| E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=6.016 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.00150 0.00672 0.00015
ang. mom. [amu A/ps] : -37788.71582-313093.16455-102648.74468
kin. ener. [Kcal/mol] : 0.02602
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-23113.917 E(kin)=4802.632 temperature=175.492 |
| Etotal =-27916.550 grad(E)=22.315 E(BOND)=2285.010 E(ANGL)=1605.096 |
| E(DIHE)=3918.133 E(IMPR)=363.739 E(VDW )=2283.786 E(ELEC)=-38440.900 |
| E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=54.006 |
| 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 1177320 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1177821 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-23767.931 E(kin)=4778.041 temperature=174.594 |
| Etotal =-28545.972 grad(E)=21.324 E(BOND)=2228.253 E(ANGL)=1473.731 |
| E(DIHE)=3922.232 E(IMPR)=327.717 E(VDW )=2270.959 E(ELEC)=-38848.401 |
| E(HARM)=0.000 E(CDIH)=18.196 E(NCS )=0.000 E(NOE )=61.341 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23526.155 E(kin)=4868.313 temperature=177.892 |
| Etotal =-28394.467 grad(E)=21.345 E(BOND)=2231.770 E(ANGL)=1436.499 |
| E(DIHE)=3919.761 E(IMPR)=324.144 E(VDW )=2237.148 E(ELEC)=-38619.417 |
| E(HARM)=0.000 E(CDIH)=15.692 E(NCS )=0.000 E(NOE )=59.937 |
| 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 50 steps -----------------------
| E(kin)+E(total)=206.610 E(kin)=47.024 temperature=1.718 |
| Etotal =173.952 grad(E)=0.265 E(BOND)=31.250 E(ANGL)=33.666 |
| E(DIHE)=4.153 E(IMPR)=11.967 E(VDW )=32.399 E(ELEC)=112.591 |
| E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=6.562 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1178401 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1179258 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1180351 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-23914.832 E(kin)=4798.556 temperature=175.344 |
| Etotal =-28713.388 grad(E)=20.860 E(BOND)=2207.233 E(ANGL)=1393.259 |
| E(DIHE)=3909.370 E(IMPR)=337.115 E(VDW )=2327.792 E(ELEC)=-38961.497 |
| E(HARM)=0.000 E(CDIH)=15.214 E(NCS )=0.000 E(NOE )=58.126 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-23875.790 E(kin)=4806.494 temperature=175.634 |
| Etotal =-28682.284 grad(E)=20.954 E(BOND)=2203.461 E(ANGL)=1411.295 |
| E(DIHE)=3918.083 E(IMPR)=322.385 E(VDW )=2286.294 E(ELEC)=-38898.500 |
| E(HARM)=0.000 E(CDIH)=16.599 E(NCS )=0.000 E(NOE )=58.100 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=49.817 E(kin)=27.611 temperature=1.009 |
| Etotal =43.801 grad(E)=0.145 E(BOND)=23.238 E(ANGL)=22.407 |
| E(DIHE)=8.896 E(IMPR)=10.010 E(VDW )=18.779 E(ELEC)=26.342 |
| E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=4.934 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-23700.972 E(kin)=4837.403 temperature=176.763 |
| Etotal =-28538.375 grad(E)=21.150 E(BOND)=2217.615 E(ANGL)=1423.897 |
| E(DIHE)=3918.922 E(IMPR)=323.264 E(VDW )=2261.721 E(ELEC)=-38758.959 |
| E(HARM)=0.000 E(CDIH)=16.145 E(NCS )=0.000 E(NOE )=59.018 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=230.534 E(kin)=49.419 temperature=1.806 |
| Etotal =191.829 grad(E)=0.290 E(BOND)=30.962 E(ANGL)=31.250 |
| E(DIHE)=6.993 E(IMPR)=11.067 E(VDW )=36.125 E(ELEC)=161.732 |
| E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=5.878 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1181659 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1183053 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-24061.702 E(kin)=4814.041 temperature=175.909 |
| Etotal =-28875.743 grad(E)=20.633 E(BOND)=2209.289 E(ANGL)=1354.464 |
| E(DIHE)=3917.462 E(IMPR)=310.859 E(VDW )=2465.945 E(ELEC)=-39205.296 |
| E(HARM)=0.000 E(CDIH)=13.806 E(NCS )=0.000 E(NOE )=57.727 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-24014.650 E(kin)=4807.391 temperature=175.666 |
| Etotal =-28822.042 grad(E)=20.813 E(BOND)=2198.132 E(ANGL)=1389.532 |
| E(DIHE)=3911.066 E(IMPR)=306.611 E(VDW )=2359.562 E(ELEC)=-39065.802 |
| E(HARM)=0.000 E(CDIH)=17.617 E(NCS )=0.000 E(NOE )=61.242 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.043 E(kin)=26.027 temperature=0.951 |
| Etotal =35.922 grad(E)=0.150 E(BOND)=23.530 E(ANGL)=17.718 |
| E(DIHE)=6.488 E(IMPR)=11.561 E(VDW )=56.741 E(ELEC)=70.633 |
| E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=4.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-23805.532 E(kin)=4827.399 temperature=176.397 |
| Etotal =-28632.931 grad(E)=21.037 E(BOND)=2211.121 E(ANGL)=1412.442 |
| E(DIHE)=3916.303 E(IMPR)=317.713 E(VDW )=2294.334 E(ELEC)=-38861.240 |
| E(HARM)=0.000 E(CDIH)=16.636 E(NCS )=0.000 E(NOE )=59.759 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=240.593 E(kin)=45.322 temperature=1.656 |
| Etotal =206.988 grad(E)=0.298 E(BOND)=30.133 E(ANGL)=31.908 |
| E(DIHE)=7.768 E(IMPR)=13.705 E(VDW )=63.801 E(ELEC)=200.060 |
| E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=5.609 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1184715 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1186028 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1188181 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-24073.043 E(kin)=4796.790 temperature=175.279 |
| Etotal =-28869.833 grad(E)=20.731 E(BOND)=2214.137 E(ANGL)=1401.580 |
| E(DIHE)=3920.586 E(IMPR)=315.013 E(VDW )=2513.379 E(ELEC)=-39302.660 |
| E(HARM)=0.000 E(CDIH)=15.412 E(NCS )=0.000 E(NOE )=52.721 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-24071.353 E(kin)=4790.576 temperature=175.052 |
| Etotal =-28861.930 grad(E)=20.737 E(BOND)=2192.538 E(ANGL)=1380.421 |
| E(DIHE)=3922.314 E(IMPR)=313.277 E(VDW )=2454.395 E(ELEC)=-39195.197 |
| E(HARM)=0.000 E(CDIH)=16.420 E(NCS )=0.000 E(NOE )=53.902 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=9.897 E(kin)=20.022 temperature=0.732 |
| Etotal =20.455 grad(E)=0.094 E(BOND)=23.973 E(ANGL)=20.149 |
| E(DIHE)=4.253 E(IMPR)=8.102 E(VDW )=33.871 E(ELEC)=49.804 |
| E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=3.029 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-23871.987 E(kin)=4818.194 temperature=176.061 |
| Etotal =-28690.181 grad(E)=20.962 E(BOND)=2206.475 E(ANGL)=1404.437 |
| E(DIHE)=3917.806 E(IMPR)=316.604 E(VDW )=2334.350 E(ELEC)=-38944.729 |
| E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=58.295 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=238.091 E(kin)=43.532 temperature=1.591 |
| Etotal =205.110 grad(E)=0.293 E(BOND)=29.823 E(ANGL)=32.517 |
| E(DIHE)=7.520 E(IMPR)=12.688 E(VDW )=90.240 E(ELEC)=227.045 |
| E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=5.685 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : 0.00745 -0.00320 -0.01209
ang. mom. [amu A/ps] : -53348.18261 49461.65968-147052.43190
kin. ener. [Kcal/mol] : 0.11616
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-24705.906 E(kin)=4117.275 temperature=150.449 |
| Etotal =-28823.181 grad(E)=20.870 E(BOND)=2198.407 E(ANGL)=1450.892 |
| E(DIHE)=3920.586 E(IMPR)=328.083 E(VDW )=2513.379 E(ELEC)=-39302.660 |
| E(HARM)=0.000 E(CDIH)=15.412 E(NCS )=0.000 E(NOE )=52.721 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1189132 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1188907 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-25469.575 E(kin)=4142.534 temperature=151.372 |
| Etotal =-29612.109 grad(E)=19.470 E(BOND)=2082.795 E(ANGL)=1247.185 |
| E(DIHE)=3913.002 E(IMPR)=288.802 E(VDW )=2479.805 E(ELEC)=-39698.491 |
| E(HARM)=0.000 E(CDIH)=13.836 E(NCS )=0.000 E(NOE )=60.958 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-25169.172 E(kin)=4198.230 temperature=153.407 |
| Etotal =-29367.403 grad(E)=19.807 E(BOND)=2099.510 E(ANGL)=1286.273 |
| E(DIHE)=3924.004 E(IMPR)=290.215 E(VDW )=2467.716 E(ELEC)=-39507.832 |
| E(HARM)=0.000 E(CDIH)=15.925 E(NCS )=0.000 E(NOE )=56.788 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=241.555 E(kin)=44.327 temperature=1.620 |
| Etotal =209.455 grad(E)=0.328 E(BOND)=37.521 E(ANGL)=43.561 |
| E(DIHE)=4.881 E(IMPR)=9.599 E(VDW )=20.988 E(ELEC)=131.265 |
| E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=3.058 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1189190 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1189312 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1189463 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-25603.426 E(kin)=4108.289 temperature=150.121 |
| Etotal =-29711.715 grad(E)=19.390 E(BOND)=2059.031 E(ANGL)=1244.522 |
| E(DIHE)=3904.653 E(IMPR)=293.919 E(VDW )=2478.923 E(ELEC)=-39760.995 |
| E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=54.435 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-25562.754 E(kin)=4120.529 temperature=150.568 |
| Etotal =-29683.283 grad(E)=19.368 E(BOND)=2059.086 E(ANGL)=1247.782 |
| E(DIHE)=3908.949 E(IMPR)=282.907 E(VDW )=2473.599 E(ELEC)=-39727.408 |
| E(HARM)=0.000 E(CDIH)=14.931 E(NCS )=0.000 E(NOE )=56.871 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.301 E(kin)=18.899 temperature=0.691 |
| Etotal =27.903 grad(E)=0.120 E(BOND)=21.918 E(ANGL)=13.612 |
| E(DIHE)=5.174 E(IMPR)=7.310 E(VDW )=16.322 E(ELEC)=37.493 |
| E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=3.339 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-25365.963 E(kin)=4159.380 temperature=151.987 |
| Etotal =-29525.343 grad(E)=19.587 E(BOND)=2079.298 E(ANGL)=1267.028 |
| E(DIHE)=3916.477 E(IMPR)=286.561 E(VDW )=2470.657 E(ELEC)=-39617.620 |
| E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=56.829 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=261.705 E(kin)=51.676 temperature=1.888 |
| Etotal =217.417 grad(E)=0.331 E(BOND)=36.778 E(ANGL)=37.574 |
| E(DIHE)=9.053 E(IMPR)=9.281 E(VDW )=19.029 E(ELEC)=146.190 |
| E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=3.202 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1190641 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1191455 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-25700.440 E(kin)=4104.425 temperature=149.979 |
| Etotal =-29804.865 grad(E)=19.256 E(BOND)=2071.532 E(ANGL)=1221.086 |
| E(DIHE)=3909.521 E(IMPR)=286.846 E(VDW )=2531.569 E(ELEC)=-39891.732 |
| E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=52.844 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-25647.636 E(kin)=4116.757 temperature=150.430 |
| Etotal =-29764.393 grad(E)=19.284 E(BOND)=2057.949 E(ANGL)=1227.256 |
| E(DIHE)=3910.601 E(IMPR)=289.581 E(VDW )=2502.413 E(ELEC)=-39820.621 |
| E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=54.013 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.745 E(kin)=17.381 temperature=0.635 |
| Etotal =37.671 grad(E)=0.097 E(BOND)=22.798 E(ANGL)=12.493 |
| E(DIHE)=4.622 E(IMPR)=8.221 E(VDW )=32.666 E(ELEC)=68.110 |
| E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=3.360 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-25459.854 E(kin)=4145.172 temperature=151.468 |
| Etotal =-29605.026 grad(E)=19.486 E(BOND)=2072.182 E(ANGL)=1253.770 |
| E(DIHE)=3914.518 E(IMPR)=287.568 E(VDW )=2481.242 E(ELEC)=-39685.287 |
| E(HARM)=0.000 E(CDIH)=15.090 E(NCS )=0.000 E(NOE )=55.891 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=252.285 E(kin)=47.798 temperature=1.747 |
| Etotal =211.389 grad(E)=0.310 E(BOND)=34.297 E(ANGL)=36.671 |
| E(DIHE)=8.332 E(IMPR)=9.054 E(VDW )=28.656 E(ELEC)=157.961 |
| E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=3.516 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1192844 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1194319 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1195450 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-25719.714 E(kin)=4121.199 temperature=150.592 |
| Etotal =-29840.914 grad(E)=18.918 E(BOND)=2096.975 E(ANGL)=1204.385 |
| E(DIHE)=3897.989 E(IMPR)=292.431 E(VDW )=2626.678 E(ELEC)=-40024.331 |
| E(HARM)=0.000 E(CDIH)=14.641 E(NCS )=0.000 E(NOE )=50.318 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-25714.878 E(kin)=4107.100 temperature=150.077 |
| Etotal =-29821.978 grad(E)=19.231 E(BOND)=2049.238 E(ANGL)=1222.875 |
| E(DIHE)=3907.768 E(IMPR)=282.739 E(VDW )=2574.173 E(ELEC)=-39924.137 |
| E(HARM)=0.000 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=51.221 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.273 E(kin)=23.926 temperature=0.874 |
| Etotal =30.189 grad(E)=0.144 E(BOND)=25.948 E(ANGL)=22.777 |
| E(DIHE)=5.637 E(IMPR)=7.436 E(VDW )=36.846 E(ELEC)=54.755 |
| E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=2.957 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-25523.610 E(kin)=4135.654 temperature=151.120 |
| Etotal =-29659.264 grad(E)=19.422 E(BOND)=2066.446 E(ANGL)=1246.046 |
| E(DIHE)=3912.830 E(IMPR)=286.360 E(VDW )=2504.475 E(ELEC)=-39744.999 |
| E(HARM)=0.000 E(CDIH)=14.854 E(NCS )=0.000 E(NOE )=54.723 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=245.038 E(kin)=46.135 temperature=1.686 |
| Etotal =206.318 grad(E)=0.300 E(BOND)=33.900 E(ANGL)=36.294 |
| E(DIHE)=8.280 E(IMPR)=8.926 E(VDW )=50.740 E(ELEC)=173.666 |
| E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=3.943 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : 0.02889 0.00722 0.00813
ang. mom. [amu A/ps] :-171877.32725-201170.77655-143454.13453
kin. ener. [Kcal/mol] : 0.52265
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-26382.851 E(kin)=3406.676 temperature=124.483 |
| Etotal =-29789.527 grad(E)=19.080 E(BOND)=2096.975 E(ANGL)=1248.933 |
| E(DIHE)=3897.989 E(IMPR)=299.269 E(VDW )=2626.678 E(ELEC)=-40024.331 |
| E(HARM)=0.000 E(CDIH)=14.641 E(NCS )=0.000 E(NOE )=50.318 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1195518 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1195360 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-27117.527 E(kin)=3460.902 temperature=126.464 |
| Etotal =-30578.428 grad(E)=17.836 E(BOND)=1951.140 E(ANGL)=1115.763 |
| E(DIHE)=3890.184 E(IMPR)=275.040 E(VDW )=2640.183 E(ELEC)=-40513.859 |
| E(HARM)=0.000 E(CDIH)=17.898 E(NCS )=0.000 E(NOE )=45.224 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-26811.334 E(kin)=3511.485 temperature=128.313 |
| Etotal =-30322.819 grad(E)=18.208 E(BOND)=1952.257 E(ANGL)=1128.261 |
| E(DIHE)=3899.018 E(IMPR)=276.777 E(VDW )=2614.174 E(ELEC)=-40259.997 |
| E(HARM)=0.000 E(CDIH)=14.662 E(NCS )=0.000 E(NOE )=52.030 |
| 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)=234.476 E(kin)=40.376 temperature=1.475 |
| Etotal =208.886 grad(E)=0.315 E(BOND)=42.444 E(ANGL)=36.849 |
| E(DIHE)=4.815 E(IMPR)=11.100 E(VDW )=15.240 E(ELEC)=154.681 |
| E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=4.001 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1196077 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1197060 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-27249.287 E(kin)=3425.862 temperature=125.184 |
| Etotal =-30675.148 grad(E)=17.764 E(BOND)=1967.034 E(ANGL)=1071.173 |
| E(DIHE)=3909.244 E(IMPR)=258.142 E(VDW )=2708.986 E(ELEC)=-40653.727 |
| E(HARM)=0.000 E(CDIH)=14.660 E(NCS )=0.000 E(NOE )=49.339 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-27187.498 E(kin)=3436.171 temperature=125.561 |
| Etotal =-30623.669 grad(E)=17.746 E(BOND)=1919.750 E(ANGL)=1084.188 |
| E(DIHE)=3908.898 E(IMPR)=263.481 E(VDW )=2691.692 E(ELEC)=-40557.330 |
| E(HARM)=0.000 E(CDIH)=16.546 E(NCS )=0.000 E(NOE )=49.105 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.312 E(kin)=17.288 temperature=0.632 |
| Etotal =35.801 grad(E)=0.085 E(BOND)=27.803 E(ANGL)=18.963 |
| E(DIHE)=5.419 E(IMPR)=7.226 E(VDW )=15.548 E(ELEC)=37.808 |
| E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=1.839 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-26999.416 E(kin)=3473.828 temperature=126.937 |
| Etotal =-30473.244 grad(E)=17.977 E(BOND)=1936.004 E(ANGL)=1106.225 |
| E(DIHE)=3903.958 E(IMPR)=270.129 E(VDW )=2652.933 E(ELEC)=-40408.664 |
| E(HARM)=0.000 E(CDIH)=15.604 E(NCS )=0.000 E(NOE )=50.567 |
| 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)=251.767 E(kin)=48.812 temperature=1.784 |
| Etotal =212.333 grad(E)=0.326 E(BOND)=39.388 E(ANGL)=36.665 |
| E(DIHE)=7.119 E(IMPR)=11.485 E(VDW )=41.705 E(ELEC)=186.493 |
| E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=3.440 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1197862 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1198869 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-27255.711 E(kin)=3384.636 temperature=123.678 |
| Etotal =-30640.347 grad(E)=17.758 E(BOND)=1940.702 E(ANGL)=1073.930 |
| E(DIHE)=3924.466 E(IMPR)=262.633 E(VDW )=2738.074 E(ELEC)=-40646.712 |
| E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=50.821 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-27258.661 E(kin)=3420.604 temperature=124.992 |
| Etotal =-30679.265 grad(E)=17.666 E(BOND)=1905.826 E(ANGL)=1080.032 |
| E(DIHE)=3916.728 E(IMPR)=254.757 E(VDW )=2723.658 E(ELEC)=-40626.777 |
| E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=51.090 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.392 E(kin)=14.959 temperature=0.547 |
| Etotal =15.554 grad(E)=0.089 E(BOND)=25.045 E(ANGL)=13.437 |
| E(DIHE)=7.647 E(IMPR)=5.815 E(VDW )=14.215 E(ELEC)=32.299 |
| E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=2.794 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-27085.831 E(kin)=3456.087 temperature=126.288 |
| Etotal =-30541.918 grad(E)=17.873 E(BOND)=1925.945 E(ANGL)=1097.494 |
| E(DIHE)=3908.215 E(IMPR)=265.005 E(VDW )=2676.508 E(ELEC)=-40481.368 |
| E(HARM)=0.000 E(CDIH)=15.543 E(NCS )=0.000 E(NOE )=50.741 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=239.179 E(kin)=47.880 temperature=1.750 |
| Etotal =198.921 grad(E)=0.308 E(BOND)=38.023 E(ANGL)=33.300 |
| E(DIHE)=9.461 E(IMPR)=12.317 E(VDW )=48.357 E(ELEC)=184.678 |
| E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=3.248 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1200048 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1201308 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-27248.780 E(kin)=3442.133 temperature=125.779 |
| Etotal =-30690.913 grad(E)=17.641 E(BOND)=1912.694 E(ANGL)=1057.193 |
| E(DIHE)=3908.230 E(IMPR)=270.701 E(VDW )=2684.782 E(ELEC)=-40593.689 |
| E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=55.688 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-27245.307 E(kin)=3421.249 temperature=125.015 |
| Etotal =-30666.556 grad(E)=17.684 E(BOND)=1907.040 E(ANGL)=1074.396 |
| E(DIHE)=3927.487 E(IMPR)=265.261 E(VDW )=2703.376 E(ELEC)=-40613.389 |
| E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=55.184 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.105 E(kin)=15.602 temperature=0.570 |
| Etotal =15.794 grad(E)=0.073 E(BOND)=31.440 E(ANGL)=16.768 |
| E(DIHE)=8.355 E(IMPR)=8.011 E(VDW )=20.699 E(ELEC)=36.499 |
| E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=2.248 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-27125.700 E(kin)=3447.377 temperature=125.970 |
| Etotal =-30573.077 grad(E)=17.826 E(BOND)=1921.218 E(ANGL)=1091.719 |
| E(DIHE)=3913.033 E(IMPR)=265.069 E(VDW )=2683.225 E(ELEC)=-40514.373 |
| E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=51.852 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=218.371 E(kin)=44.808 temperature=1.637 |
| Etotal =180.700 grad(E)=0.282 E(BOND)=37.396 E(ANGL)=31.654 |
| E(DIHE)=12.419 E(IMPR)=11.395 E(VDW )=44.680 E(ELEC)=170.823 |
| E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=3.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.01104 -0.02847 -0.00995
ang. mom. [amu A/ps] : 96187.03947 -97347.44414 226148.20705
kin. ener. [Kcal/mol] : 0.56570
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-27881.070 E(kin)=2774.007 temperature=101.365 |
| Etotal =-30655.078 grad(E)=17.752 E(BOND)=1912.694 E(ANGL)=1093.028 |
| E(DIHE)=3908.230 E(IMPR)=270.701 E(VDW )=2684.782 E(ELEC)=-40593.689 |
| E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=55.688 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1201882 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1202133 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-28655.650 E(kin)=2758.292 temperature=100.790 |
| Etotal =-31413.942 grad(E)=16.098 E(BOND)=1790.370 E(ANGL)=934.264 |
| E(DIHE)=3915.732 E(IMPR)=244.617 E(VDW )=2741.199 E(ELEC)=-41105.305 |
| E(HARM)=0.000 E(CDIH)=15.006 E(NCS )=0.000 E(NOE )=50.174 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-28360.915 E(kin)=2830.422 temperature=103.426 |
| Etotal =-31191.336 grad(E)=16.439 E(BOND)=1788.807 E(ANGL)=971.658 |
| E(DIHE)=3918.675 E(IMPR)=246.013 E(VDW )=2690.064 E(ELEC)=-40870.738 |
| E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=50.958 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=230.554 E(kin)=47.944 temperature=1.752 |
| Etotal =192.239 grad(E)=0.379 E(BOND)=42.727 E(ANGL)=40.045 |
| E(DIHE)=5.049 E(IMPR)=8.816 E(VDW )=17.888 E(ELEC)=146.121 |
| E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=1.871 |
| 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 1202418 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1203257 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-28738.115 E(kin)=2735.345 temperature=99.952 |
| Etotal =-31473.459 grad(E)=15.811 E(BOND)=1806.355 E(ANGL)=934.678 |
| E(DIHE)=3910.663 E(IMPR)=233.438 E(VDW )=2834.344 E(ELEC)=-41251.426 |
| E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=43.682 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-28718.774 E(kin)=2745.608 temperature=100.327 |
| Etotal =-31464.382 grad(E)=15.934 E(BOND)=1752.016 E(ANGL)=937.108 |
| E(DIHE)=3913.217 E(IMPR)=231.270 E(VDW )=2800.490 E(ELEC)=-41161.773 |
| E(HARM)=0.000 E(CDIH)=15.267 E(NCS )=0.000 E(NOE )=48.024 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.559 E(kin)=19.385 temperature=0.708 |
| Etotal =24.438 grad(E)=0.123 E(BOND)=30.190 E(ANGL)=12.726 |
| E(DIHE)=3.662 E(IMPR)=6.966 E(VDW )=33.217 E(ELEC)=50.155 |
| E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=2.260 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-28539.844 E(kin)=2788.015 temperature=101.877 |
| Etotal =-31327.859 grad(E)=16.186 E(BOND)=1770.411 E(ANGL)=954.383 |
| E(DIHE)=3915.946 E(IMPR)=238.642 E(VDW )=2745.277 E(ELEC)=-41016.256 |
| E(HARM)=0.000 E(CDIH)=14.247 E(NCS )=0.000 E(NOE )=49.491 |
| 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 100 steps -----------------------
| E(kin)+E(total)=242.734 E(kin)=55.996 temperature=2.046 |
| Etotal =193.430 grad(E)=0.378 E(BOND)=41.315 E(ANGL)=34.369 |
| E(DIHE)=5.186 E(IMPR)=10.838 E(VDW )=61.320 E(ELEC)=181.958 |
| E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=2.541 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1204497 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1205688 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-28766.587 E(kin)=2760.155 temperature=100.859 |
| Etotal =-31526.742 grad(E)=15.834 E(BOND)=1780.889 E(ANGL)=929.416 |
| E(DIHE)=3899.530 E(IMPR)=232.550 E(VDW )=2827.077 E(ELEC)=-41262.764 |
| E(HARM)=0.000 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=54.242 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-28755.282 E(kin)=2740.913 temperature=100.155 |
| Etotal =-31496.194 grad(E)=15.878 E(BOND)=1747.939 E(ANGL)=925.888 |
| E(DIHE)=3904.152 E(IMPR)=230.214 E(VDW )=2819.264 E(ELEC)=-41187.480 |
| E(HARM)=0.000 E(CDIH)=16.015 E(NCS )=0.000 E(NOE )=47.813 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.758 E(kin)=13.098 temperature=0.479 |
| Etotal =15.788 grad(E)=0.072 E(BOND)=31.477 E(ANGL)=12.940 |
| E(DIHE)=5.932 E(IMPR)=6.457 E(VDW )=13.884 E(ELEC)=35.982 |
| E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=3.040 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-28611.657 E(kin)=2772.314 temperature=101.303 |
| Etotal =-31383.971 grad(E)=16.084 E(BOND)=1762.921 E(ANGL)=944.885 |
| E(DIHE)=3912.015 E(IMPR)=235.832 E(VDW )=2769.939 E(ELEC)=-41073.330 |
| E(HARM)=0.000 E(CDIH)=14.836 E(NCS )=0.000 E(NOE )=48.932 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=222.801 E(kin)=51.386 temperature=1.878 |
| Etotal =176.984 grad(E)=0.344 E(BOND)=39.755 E(ANGL)=31.996 |
| E(DIHE)=7.783 E(IMPR)=10.392 E(VDW )=61.543 E(ELEC)=170.350 |
| E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=2.830 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1206886 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1208933 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-28763.720 E(kin)=2730.967 temperature=99.792 |
| Etotal =-31494.686 grad(E)=15.892 E(BOND)=1787.540 E(ANGL)=965.544 |
| E(DIHE)=3891.480 E(IMPR)=235.656 E(VDW )=2840.560 E(ELEC)=-41285.197 |
| E(HARM)=0.000 E(CDIH)=17.758 E(NCS )=0.000 E(NOE )=51.972 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-28776.027 E(kin)=2735.848 temperature=99.970 |
| Etotal =-31511.876 grad(E)=15.842 E(BOND)=1746.579 E(ANGL)=931.303 |
| E(DIHE)=3896.141 E(IMPR)=233.364 E(VDW )=2847.279 E(ELEC)=-41234.191 |
| E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=51.603 |
| 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)=7.163 E(kin)=15.030 temperature=0.549 |
| Etotal =16.258 grad(E)=0.097 E(BOND)=29.983 E(ANGL)=16.687 |
| E(DIHE)=4.263 E(IMPR)=7.493 E(VDW )=11.297 E(ELEC)=28.560 |
| E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=1.444 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-28652.749 E(kin)=2763.198 temperature=100.970 |
| Etotal =-31415.947 grad(E)=16.023 E(BOND)=1758.835 E(ANGL)=941.489 |
| E(DIHE)=3908.046 E(IMPR)=235.215 E(VDW )=2789.274 E(ELEC)=-41113.545 |
| E(HARM)=0.000 E(CDIH)=15.139 E(NCS )=0.000 E(NOE )=49.600 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=205.691 E(kin)=47.814 temperature=1.747 |
| Etotal =163.175 grad(E)=0.319 E(BOND)=38.212 E(ANGL)=29.530 |
| E(DIHE)=9.860 E(IMPR)=9.807 E(VDW )=63.198 E(ELEC)=163.768 |
| E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=2.805 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.00745 0.02801 -0.01046
ang. mom. [amu A/ps] : 8218.98854 15128.80694 58397.84600
kin. ener. [Kcal/mol] : 0.52089
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-29428.154 E(kin)=2066.532 temperature=75.513 |
| Etotal =-31494.686 grad(E)=15.892 E(BOND)=1787.540 E(ANGL)=965.544 |
| E(DIHE)=3891.480 E(IMPR)=235.656 E(VDW )=2840.560 E(ELEC)=-41285.197 |
| E(HARM)=0.000 E(CDIH)=17.758 E(NCS )=0.000 E(NOE )=51.972 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1208921 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-30168.119 E(kin)=2084.535 temperature=76.171 |
| Etotal =-32252.654 grad(E)=13.853 E(BOND)=1601.752 E(ANGL)=816.338 |
| E(DIHE)=3893.038 E(IMPR)=204.819 E(VDW )=2854.137 E(ELEC)=-41684.147 |
| E(HARM)=0.000 E(CDIH)=14.343 E(NCS )=0.000 E(NOE )=47.065 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-29909.327 E(kin)=2142.693 temperature=78.296 |
| Etotal =-32052.020 grad(E)=14.253 E(BOND)=1614.430 E(ANGL)=833.206 |
| E(DIHE)=3893.599 E(IMPR)=211.137 E(VDW )=2793.148 E(ELEC)=-41464.226 |
| E(HARM)=0.000 E(CDIH)=14.659 E(NCS )=0.000 E(NOE )=52.026 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=232.369 E(kin)=55.463 temperature=2.027 |
| Etotal =189.686 grad(E)=0.454 E(BOND)=40.716 E(ANGL)=32.531 |
| E(DIHE)=2.267 E(IMPR)=9.153 E(VDW )=33.914 E(ELEC)=130.121 |
| E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=2.682 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1208889 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1209025 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-30276.219 E(kin)=2056.919 temperature=75.162 |
| Etotal =-32333.139 grad(E)=13.541 E(BOND)=1623.668 E(ANGL)=795.153 |
| E(DIHE)=3890.103 E(IMPR)=200.299 E(VDW )=2975.455 E(ELEC)=-41873.525 |
| E(HARM)=0.000 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=42.852 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-30241.022 E(kin)=2064.387 temperature=75.435 |
| Etotal =-32305.409 grad(E)=13.724 E(BOND)=1586.486 E(ANGL)=791.471 |
| E(DIHE)=3893.201 E(IMPR)=201.645 E(VDW )=2936.936 E(ELEC)=-41776.594 |
| E(HARM)=0.000 E(CDIH)=15.189 E(NCS )=0.000 E(NOE )=46.256 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.475 E(kin)=17.952 temperature=0.656 |
| Etotal =31.794 grad(E)=0.161 E(BOND)=32.355 E(ANGL)=13.209 |
| E(DIHE)=3.691 E(IMPR)=5.333 E(VDW )=45.280 E(ELEC)=77.704 |
| E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=1.695 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-30075.175 E(kin)=2103.540 temperature=76.865 |
| Etotal =-32178.715 grad(E)=13.989 E(BOND)=1600.458 E(ANGL)=812.338 |
| E(DIHE)=3893.400 E(IMPR)=206.391 E(VDW )=2865.042 E(ELEC)=-41620.410 |
| E(HARM)=0.000 E(CDIH)=14.924 E(NCS )=0.000 E(NOE )=49.141 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=234.656 E(kin)=56.852 temperature=2.077 |
| Etotal =185.869 grad(E)=0.431 E(BOND)=39.339 E(ANGL)=32.432 |
| E(DIHE)=3.069 E(IMPR)=8.868 E(VDW )=82.273 E(ELEC)=189.415 |
| E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=3.655 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1209724 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-30261.169 E(kin)=2056.726 temperature=75.155 |
| Etotal =-32317.895 grad(E)=13.665 E(BOND)=1597.314 E(ANGL)=772.110 |
| E(DIHE)=3898.918 E(IMPR)=205.590 E(VDW )=2913.650 E(ELEC)=-41773.478 |
| E(HARM)=0.000 E(CDIH)=14.858 E(NCS )=0.000 E(NOE )=53.143 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-30264.847 E(kin)=2050.979 temperature=74.945 |
| Etotal =-32315.826 grad(E)=13.679 E(BOND)=1582.852 E(ANGL)=790.455 |
| E(DIHE)=3894.317 E(IMPR)=198.548 E(VDW )=2942.220 E(ELEC)=-41784.869 |
| E(HARM)=0.000 E(CDIH)=12.638 E(NCS )=0.000 E(NOE )=48.014 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.672 E(kin)=13.157 temperature=0.481 |
| Etotal =13.850 grad(E)=0.116 E(BOND)=27.048 E(ANGL)=11.336 |
| E(DIHE)=3.787 E(IMPR)=4.158 E(VDW )=14.715 E(ELEC)=32.253 |
| E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=2.727 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-30138.399 E(kin)=2086.020 temperature=76.225 |
| Etotal =-32224.419 grad(E)=13.885 E(BOND)=1594.589 E(ANGL)=805.044 |
| E(DIHE)=3893.706 E(IMPR)=203.777 E(VDW )=2890.768 E(ELEC)=-41675.230 |
| E(HARM)=0.000 E(CDIH)=14.162 E(NCS )=0.000 E(NOE )=48.766 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=211.467 E(kin)=53.164 temperature=1.943 |
| Etotal =165.146 grad(E)=0.387 E(BOND)=36.666 E(ANGL)=29.163 |
| E(DIHE)=3.354 E(IMPR)=8.477 E(VDW )=76.866 E(ELEC)=174.000 |
| E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=3.415 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1209937 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1210829 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-30245.217 E(kin)=2047.905 temperature=74.832 |
| Etotal =-32293.123 grad(E)=13.739 E(BOND)=1590.477 E(ANGL)=811.457 |
| E(DIHE)=3892.067 E(IMPR)=202.115 E(VDW )=2856.939 E(ELEC)=-41706.718 |
| E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=46.310 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-30251.417 E(kin)=2050.371 temperature=74.922 |
| Etotal =-32301.789 grad(E)=13.702 E(BOND)=1578.976 E(ANGL)=787.736 |
| E(DIHE)=3897.939 E(IMPR)=208.256 E(VDW )=2869.306 E(ELEC)=-41703.620 |
| E(HARM)=0.000 E(CDIH)=13.401 E(NCS )=0.000 E(NOE )=46.218 |
| 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)=6.801 E(kin)=9.608 temperature=0.351 |
| Etotal =10.771 grad(E)=0.075 E(BOND)=29.160 E(ANGL)=14.412 |
| E(DIHE)=4.380 E(IMPR)=5.010 E(VDW )=14.443 E(ELEC)=30.535 |
| E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=1.884 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-30166.653 E(kin)=2077.108 temperature=75.899 |
| Etotal =-32243.761 grad(E)=13.840 E(BOND)=1590.686 E(ANGL)=800.717 |
| E(DIHE)=3894.764 E(IMPR)=204.896 E(VDW )=2885.402 E(ELEC)=-41682.327 |
| E(HARM)=0.000 E(CDIH)=13.972 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=189.592 E(kin)=48.797 temperature=1.783 |
| Etotal =146.991 grad(E)=0.346 E(BOND)=35.589 E(ANGL)=27.312 |
| E(DIHE)=4.073 E(IMPR)=7.995 E(VDW )=67.601 E(ELEC)=151.958 |
| E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=3.295 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : 0.00924 -0.00785 0.01532
ang. mom. [amu A/ps] :-137997.15833-102705.09332-130639.67630
kin. ener. [Kcal/mol] : 0.20939
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-30907.077 E(kin)=1386.045 temperature=50.647 |
| Etotal =-32293.123 grad(E)=13.739 E(BOND)=1590.477 E(ANGL)=811.457 |
| E(DIHE)=3892.067 E(IMPR)=202.115 E(VDW )=2856.939 E(ELEC)=-41706.718 |
| E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=46.310 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1212071 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-31651.329 E(kin)=1385.781 temperature=50.638 |
| Etotal =-33037.110 grad(E)=11.433 E(BOND)=1440.021 E(ANGL)=652.840 |
| E(DIHE)=3891.216 E(IMPR)=172.437 E(VDW )=2968.033 E(ELEC)=-42221.476 |
| E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=47.091 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-31379.710 E(kin)=1458.769 temperature=53.305 |
| Etotal =-32838.479 grad(E)=11.716 E(BOND)=1447.273 E(ANGL)=685.414 |
| E(DIHE)=3891.839 E(IMPR)=182.576 E(VDW )=2851.044 E(ELEC)=-41955.431 |
| E(HARM)=0.000 E(CDIH)=12.623 E(NCS )=0.000 E(NOE )=46.183 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=225.535 E(kin)=51.041 temperature=1.865 |
| Etotal =185.643 grad(E)=0.539 E(BOND)=34.867 E(ANGL)=39.317 |
| E(DIHE)=2.347 E(IMPR)=7.260 E(VDW )=53.907 E(ELEC)=165.420 |
| E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=1.372 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1213406 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-31733.782 E(kin)=1371.336 temperature=50.110 |
| Etotal =-33105.118 grad(E)=11.038 E(BOND)=1471.063 E(ANGL)=641.596 |
| E(DIHE)=3884.872 E(IMPR)=167.006 E(VDW )=3091.206 E(ELEC)=-42416.287 |
| E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=42.162 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-31700.685 E(kin)=1377.643 temperature=50.340 |
| Etotal =-33078.328 grad(E)=11.114 E(BOND)=1424.876 E(ANGL)=651.850 |
| E(DIHE)=3887.690 E(IMPR)=164.846 E(VDW )=3052.478 E(ELEC)=-42316.380 |
| E(HARM)=0.000 E(CDIH)=12.251 E(NCS )=0.000 E(NOE )=44.060 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.381 E(kin)=18.552 temperature=0.678 |
| Etotal =25.607 grad(E)=0.225 E(BOND)=24.506 E(ANGL)=13.053 |
| E(DIHE)=2.245 E(IMPR)=3.895 E(VDW )=27.920 E(ELEC)=49.196 |
| E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=1.707 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-31540.197 E(kin)=1418.206 temperature=51.823 |
| Etotal =-32958.404 grad(E)=11.415 E(BOND)=1436.075 E(ANGL)=668.632 |
| E(DIHE)=3889.764 E(IMPR)=173.711 E(VDW )=2951.761 E(ELEC)=-42135.906 |
| E(HARM)=0.000 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=45.121 |
| 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 100 steps -----------------------
| E(kin)+E(total)=226.709 E(kin)=55.857 temperature=2.041 |
| Etotal =178.721 grad(E)=0.511 E(BOND)=32.149 E(ANGL)=33.760 |
| E(DIHE)=3.095 E(IMPR)=10.608 E(VDW )=109.484 E(ELEC)=217.860 |
| E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=1.877 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1214619 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1215158 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-31742.517 E(kin)=1382.401 temperature=50.514 |
| Etotal =-33124.917 grad(E)=10.836 E(BOND)=1432.437 E(ANGL)=647.321 |
| E(DIHE)=3882.085 E(IMPR)=170.725 E(VDW )=3032.876 E(ELEC)=-42351.394 |
| E(HARM)=0.000 E(CDIH)=15.189 E(NCS )=0.000 E(NOE )=45.843 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-31745.696 E(kin)=1369.395 temperature=50.039 |
| Etotal =-33115.091 grad(E)=11.029 E(BOND)=1422.072 E(ANGL)=641.240 |
| E(DIHE)=3884.099 E(IMPR)=167.353 E(VDW )=3081.470 E(ELEC)=-42368.890 |
| E(HARM)=0.000 E(CDIH)=13.231 E(NCS )=0.000 E(NOE )=44.333 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=4.391 E(kin)=13.732 temperature=0.502 |
| Etotal =13.339 grad(E)=0.142 E(BOND)=21.781 E(ANGL)=10.027 |
| E(DIHE)=3.362 E(IMPR)=3.287 E(VDW )=22.257 E(ELEC)=32.982 |
| E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=1.283 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-31608.697 E(kin)=1401.936 temperature=51.228 |
| Etotal =-33010.633 grad(E)=11.286 E(BOND)=1431.407 E(ANGL)=659.501 |
| E(DIHE)=3887.876 E(IMPR)=171.592 E(VDW )=2994.998 E(ELEC)=-42213.567 |
| E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=44.859 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=208.939 E(kin)=51.695 temperature=1.889 |
| Etotal =163.735 grad(E)=0.463 E(BOND)=29.845 E(ANGL)=30.985 |
| E(DIHE)=4.157 E(IMPR)=9.360 E(VDW )=109.064 E(ELEC)=209.922 |
| E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=1.743 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 1215688 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1216135 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-31720.566 E(kin)=1350.987 temperature=49.366 |
| Etotal =-33071.553 grad(E)=11.229 E(BOND)=1458.126 E(ANGL)=676.271 |
| E(DIHE)=3882.548 E(IMPR)=169.089 E(VDW )=3001.475 E(ELEC)=-42322.506 |
| E(HARM)=0.000 E(CDIH)=14.387 E(NCS )=0.000 E(NOE )=49.057 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-31733.825 E(kin)=1365.448 temperature=49.895 |
| Etotal =-33099.273 grad(E)=11.056 E(BOND)=1418.008 E(ANGL)=650.594 |
| E(DIHE)=3879.867 E(IMPR)=171.414 E(VDW )=3001.366 E(ELEC)=-42280.194 |
| E(HARM)=0.000 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=46.821 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=5.714 E(kin)=8.822 temperature=0.322 |
| Etotal =10.788 grad(E)=0.075 E(BOND)=24.809 E(ANGL)=10.914 |
| E(DIHE)=2.502 E(IMPR)=3.680 E(VDW )=14.437 E(ELEC)=24.598 |
| E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=2.240 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-31639.979 E(kin)=1392.814 temperature=50.895 |
| Etotal =-33032.793 grad(E)=11.229 E(BOND)=1428.057 E(ANGL)=657.274 |
| E(DIHE)=3885.874 E(IMPR)=171.547 E(VDW )=2996.590 E(ELEC)=-42230.224 |
| E(HARM)=0.000 E(CDIH)=12.739 E(NCS )=0.000 E(NOE )=45.349 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=188.906 E(kin)=47.680 temperature=1.742 |
| Etotal =147.001 grad(E)=0.415 E(BOND)=29.250 E(ANGL)=27.653 |
| E(DIHE)=5.153 E(IMPR)=8.312 E(VDW )=94.768 E(ELEC)=184.483 |
| E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=2.062 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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 9181
SELRPN: 1413 atoms have been selected out of 9181
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 9181
SELRPN: 1413 atoms have been selected out of 9181
SELRPN: 1413 atoms have been selected out of 9181
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
SELRPN: 9181 atoms have been selected out of 9181
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 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
SELRPN: 15 atoms have been selected out of 9181
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 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
SELRPN: 6 atoms have been selected out of 9181
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 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
SELRPN: 12 atoms have been selected out of 9181
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 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
SELRPN: 8 atoms have been selected out of 9181
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 161 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 161 atoms have been selected out of 9181
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 172 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 165 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 53 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
SELRPN: 173 atoms have been selected out of 9181
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 9181 atoms have been selected out of 9181
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= 27543
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/ps] : -0.00141 0.00240 -0.00810
ang. mom. [amu A/ps] : -30893.30866 130084.75235-111824.44585
kin. ener. [Kcal/mol] : 0.04027
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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)=-32384.650 E(kin)=686.903 temperature=25.100 |
| Etotal =-33071.553 grad(E)=11.229 E(BOND)=1458.126 E(ANGL)=676.271 |
| E(DIHE)=3882.548 E(IMPR)=169.089 E(VDW )=3001.475 E(ELEC)=-42322.506 |
| E(HARM)=0.000 E(CDIH)=14.387 E(NCS )=0.000 E(NOE )=49.057 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-33115.982 E(kin)=711.378 temperature=25.994 |
| Etotal =-33827.359 grad(E)=7.798 E(BOND)=1293.457 E(ANGL)=502.914 |
| E(DIHE)=3875.765 E(IMPR)=139.903 E(VDW )=3060.643 E(ELEC)=-42755.957 |
| E(HARM)=0.000 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=42.936 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-32854.241 E(kin)=773.239 temperature=28.255 |
| Etotal =-33627.480 grad(E)=8.535 E(BOND)=1285.231 E(ANGL)=538.982 |
| E(DIHE)=3878.622 E(IMPR)=146.961 E(VDW )=3001.127 E(ELEC)=-42535.327 |
| E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=45.031 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=223.661 E(kin)=51.589 temperature=1.885 |
| Etotal =182.025 grad(E)=0.706 E(BOND)=36.536 E(ANGL)=34.051 |
| E(DIHE)=2.074 E(IMPR)=5.910 E(VDW )=23.100 E(ELEC)=130.617 |
| E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=2.190 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1217543 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 1218306 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-33217.475 E(kin)=693.255 temperature=25.332 |
| Etotal =-33910.731 grad(E)=7.374 E(BOND)=1287.391 E(ANGL)=484.426 |
| E(DIHE)=3869.406 E(IMPR)=136.604 E(VDW )=3207.010 E(ELEC)=-42949.948 |
| E(HARM)=0.000 E(CDIH)=11.699 E(NCS )=0.000 E(NOE )=42.680 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-33176.059 E(kin)=695.898 temperature=25.429 |
| Etotal =-33871.957 grad(E)=7.694 E(BOND)=1262.022 E(ANGL)=499.301 |
| E(DIHE)=3872.797 E(IMPR)=138.278 E(VDW )=3168.723 E(ELEC)=-42867.439 |
| E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=42.325 |
| 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 50 steps -----------------------
| E(kin)+E(total)=27.575 E(kin)=13.462 temperature=0.492 |
| Etotal =27.450 grad(E)=0.260 E(BOND)=22.506 E(ANGL)=10.014 |
| E(DIHE)=2.751 E(IMPR)=2.149 E(VDW )=43.292 E(ELEC)=65.640 |
| E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=0.865 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-33015.150 E(kin)=734.568 temperature=26.842 |
| Etotal =-33749.719 grad(E)=8.114 E(BOND)=1273.627 E(ANGL)=519.142 |
| E(DIHE)=3875.709 E(IMPR)=142.619 E(VDW )=3084.925 E(ELEC)=-42701.383 |
| E(HARM)=0.000 E(CDIH)=11.965 E(NCS )=0.000 E(NOE )=43.678 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=226.459 E(kin)=54.007 temperature=1.973 |
| Etotal =178.565 grad(E)=0.678 E(BOND)=32.487 E(ANGL)=31.992 |
| E(DIHE)=3.797 E(IMPR)=6.215 E(VDW )=90.697 E(ELEC)=195.600 |
| E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=2.145 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1218749 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-33220.925 E(kin)=693.928 temperature=25.357 |
| Etotal =-33914.852 grad(E)=7.512 E(BOND)=1267.772 E(ANGL)=481.662 |
| E(DIHE)=3875.397 E(IMPR)=141.523 E(VDW )=3149.170 E(ELEC)=-42884.744 |
| E(HARM)=0.000 E(CDIH)=11.840 E(NCS )=0.000 E(NOE )=42.528 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-33220.816 E(kin)=684.845 temperature=25.025 |
| Etotal =-33905.661 grad(E)=7.576 E(BOND)=1258.261 E(ANGL)=498.940 |
| E(DIHE)=3871.016 E(IMPR)=135.474 E(VDW )=3183.972 E(ELEC)=-42907.520 |
| E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=42.005 |
| 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)=2.919 E(kin)=9.135 temperature=0.334 |
| Etotal =9.279 grad(E)=0.155 E(BOND)=19.105 E(ANGL)=8.187 |
| E(DIHE)=1.760 E(IMPR)=3.183 E(VDW )=15.839 E(ELEC)=24.811 |
| E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=0.471 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-33083.706 E(kin)=717.994 temperature=26.236 |
| Etotal =-33801.699 grad(E)=7.935 E(BOND)=1268.505 E(ANGL)=512.408 |
| E(DIHE)=3874.145 E(IMPR)=140.238 E(VDW )=3117.940 E(ELEC)=-42770.096 |
| E(HARM)=0.000 E(CDIH)=12.041 E(NCS )=0.000 E(NOE )=43.120 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=208.786 E(kin)=50.217 temperature=1.835 |
| Etotal =163.370 grad(E)=0.616 E(BOND)=29.626 E(ANGL)=28.202 |
| E(DIHE)=3.942 E(IMPR)=6.362 E(VDW )=88.021 E(ELEC)=187.494 |
| E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=1.940 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1219270 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-33185.528 E(kin)=666.740 temperature=24.363 |
| Etotal =-33852.268 grad(E)=7.841 E(BOND)=1285.385 E(ANGL)=515.258 |
| E(DIHE)=3872.505 E(IMPR)=140.504 E(VDW )=3099.430 E(ELEC)=-42820.053 |
| E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=43.231 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-33213.020 E(kin)=679.453 temperature=24.828 |
| Etotal =-33892.473 grad(E)=7.594 E(BOND)=1253.959 E(ANGL)=499.741 |
| E(DIHE)=3875.515 E(IMPR)=140.699 E(VDW )=3113.468 E(ELEC)=-42829.754 |
| E(HARM)=0.000 E(CDIH)=11.421 E(NCS )=0.000 E(NOE )=42.478 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.860 E(kin)=7.310 temperature=0.267 |
| Etotal =15.960 grad(E)=0.103 E(BOND)=19.680 E(ANGL)=8.484 |
| E(DIHE)=2.297 E(IMPR)=1.941 E(VDW )=12.310 E(ELEC)=28.140 |
| E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=0.492 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-33116.034 E(kin)=708.359 temperature=25.884 |
| Etotal =-33824.393 grad(E)=7.850 E(BOND)=1264.868 E(ANGL)=509.241 |
| E(DIHE)=3874.487 E(IMPR)=140.353 E(VDW )=3116.822 E(ELEC)=-42785.010 |
| E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=42.960 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=189.364 E(kin)=46.724 temperature=1.707 |
| Etotal =147.058 grad(E)=0.556 E(BOND)=28.192 E(ANGL)=25.389 |
| E(DIHE)=3.650 E(IMPR)=5.598 E(VDW )=76.501 E(ELEC)=165.018 |
| E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=1.721 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 2.06850 -4.86919 -11.86299
velocity [A/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= 27543
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-33852.268 grad(E)=7.841 E(BOND)=1285.385 E(ANGL)=515.258 |
| E(DIHE)=3872.505 E(IMPR)=140.504 E(VDW )=3099.430 E(ELEC)=-42820.053 |
| E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=43.231 |
| 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= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-33860.032 grad(E)=7.688 E(BOND)=1281.759 E(ANGL)=511.920 |
| E(DIHE)=3872.487 E(IMPR)=139.923 E(VDW )=3099.303 E(ELEC)=-42820.104 |
| E(HARM)=0.000 E(CDIH)=11.451 E(NCS )=0.000 E(NOE )=43.229 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0000 -----------------------
| Etotal =-33923.041 grad(E)=6.373 E(BOND)=1251.679 E(ANGL)=485.242 |
| E(DIHE)=3872.351 E(IMPR)=135.548 E(VDW )=3098.220 E(ELEC)=-42820.561 |
| E(HARM)=0.000 E(CDIH)=11.274 E(NCS )=0.000 E(NOE )=43.206 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0002 -----------------------
| Etotal =-34053.609 grad(E)=4.429 E(BOND)=1172.578 E(ANGL)=440.518 |
| E(DIHE)=3872.232 E(IMPR)=135.304 E(VDW )=3094.444 E(ELEC)=-42822.689 |
| E(HARM)=0.000 E(CDIH)=10.885 E(NCS )=0.000 E(NOE )=43.119 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0002 -----------------------
| Etotal =-34081.311 grad(E)=7.220 E(BOND)=1131.253 E(ANGL)=429.926 |
| E(DIHE)=3872.141 E(IMPR)=160.347 E(VDW )=3091.409 E(ELEC)=-42819.864 |
| E(HARM)=0.000 E(CDIH)=10.575 E(NCS )=0.000 E(NOE )=42.902 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= -0.0001 -----------------------
| Etotal =-34094.555 grad(E)=4.320 E(BOND)=1142.447 E(ANGL)=432.703 |
| E(DIHE)=3872.140 E(IMPR)=132.980 E(VDW )=3092.422 E(ELEC)=-42820.888 |
| E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=42.978 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0002 -----------------------
| Etotal =-34145.493 grad(E)=2.310 E(BOND)=1115.502 E(ANGL)=418.573 |
| E(DIHE)=3871.755 E(IMPR)=123.611 E(VDW )=3089.814 E(ELEC)=-42817.980 |
| E(HARM)=0.000 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=42.738 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0001 -----------------------
| Etotal =-34150.821 grad(E)=2.728 E(BOND)=1111.255 E(ANGL)=415.572 |
| E(DIHE)=3871.635 E(IMPR)=125.467 E(VDW )=3088.828 E(ELEC)=-42816.696 |
| E(HARM)=0.000 E(CDIH)=10.478 E(NCS )=0.000 E(NOE )=42.639 |
| 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= 9 ------ stepsize= 0.0002 -----------------------
| Etotal =-34169.624 grad(E)=3.089 E(BOND)=1102.400 E(ANGL)=410.664 |
| E(DIHE)=3871.444 E(IMPR)=125.204 E(VDW )=3085.582 E(ELEC)=-42817.653 |
| E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=42.400 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =-34170.134 grad(E)=2.630 E(BOND)=1103.174 E(ANGL)=411.032 |
| E(DIHE)=3871.454 E(IMPR)=122.928 E(VDW )=3086.016 E(ELEC)=-42817.517 |
| E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=42.432 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0002 -----------------------
| Etotal =-34190.740 grad(E)=2.456 E(BOND)=1095.292 E(ANGL)=406.700 |
| E(DIHE)=3871.680 E(IMPR)=122.106 E(VDW )=3082.134 E(ELEC)=-42821.252 |
| E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=42.214 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0000 -----------------------
| Etotal =-34191.202 grad(E)=2.847 E(BOND)=1094.589 E(ANGL)=406.324 |
| E(DIHE)=3871.731 E(IMPR)=123.969 E(VDW )=3081.495 E(ELEC)=-42821.901 |
| E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=42.179 |
| 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 =-34218.929 grad(E)=1.830 E(BOND)=1090.029 E(ANGL)=402.053 |
| E(DIHE)=3872.076 E(IMPR)=117.547 E(VDW )=3076.253 E(ELEC)=-42829.376 |
| E(HARM)=0.000 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=41.978 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0001 -----------------------
| Etotal =-34222.010 grad(E)=2.330 E(BOND)=1090.831 E(ANGL)=401.864 |
| E(DIHE)=3872.312 E(IMPR)=119.248 E(VDW )=3074.073 E(ELEC)=-42832.809 |
| E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=41.902 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0003 -----------------------
| Etotal =-34243.459 grad(E)=2.504 E(BOND)=1089.619 E(ANGL)=397.925 |
| E(DIHE)=3872.364 E(IMPR)=120.489 E(VDW )=3069.136 E(ELEC)=-42845.308 |
| E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=41.794 |
| 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= 16 ------ stepsize= 0.0000 -----------------------
| Etotal =-34243.491 grad(E)=2.603 E(BOND)=1089.789 E(ANGL)=397.892 |
| E(DIHE)=3872.370 E(IMPR)=120.995 E(VDW )=3068.956 E(ELEC)=-42845.811 |
| E(HARM)=0.000 E(CDIH)=10.527 E(NCS )=0.000 E(NOE )=41.791 |
| 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= 17 ------ stepsize= 0.0002 -----------------------
| Etotal =-34267.020 grad(E)=2.385 E(BOND)=1093.994 E(ANGL)=394.441 |
| E(DIHE)=3872.163 E(IMPR)=119.462 E(VDW )=3064.551 E(ELEC)=-42863.802 |
| E(HARM)=0.000 E(CDIH)=10.459 E(NCS )=0.000 E(NOE )=41.713 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0000 -----------------------
| Etotal =-34267.234 grad(E)=2.621 E(BOND)=1094.968 E(ANGL)=394.407 |
| E(DIHE)=3872.153 E(IMPR)=120.596 E(VDW )=3064.158 E(ELEC)=-42865.682 |
| E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=41.710 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0003 -----------------------
| Etotal =-34295.161 grad(E)=2.366 E(BOND)=1098.770 E(ANGL)=390.657 |
| E(DIHE)=3872.192 E(IMPR)=119.960 E(VDW )=3060.607 E(ELEC)=-42889.426 |
| E(HARM)=0.000 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=41.668 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0001 -----------------------
| Etotal =-34296.057 grad(E)=2.817 E(BOND)=1100.907 E(ANGL)=390.866 |
| E(DIHE)=3872.228 E(IMPR)=122.241 E(VDW )=3060.064 E(ELEC)=-42894.492 |
| E(HARM)=0.000 E(CDIH)=10.455 E(NCS )=0.000 E(NOE )=41.672 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0003 -----------------------
| Etotal =-34307.278 grad(E)=4.347 E(BOND)=1111.307 E(ANGL)=390.933 |
| E(DIHE)=3872.095 E(IMPR)=131.989 E(VDW )=3058.358 E(ELEC)=-42924.306 |
| E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=41.705 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= -0.0001 -----------------------
| Etotal =-34313.949 grad(E)=2.479 E(BOND)=1105.195 E(ANGL)=389.921 |
| E(DIHE)=3872.111 E(IMPR)=120.931 E(VDW )=3058.687 E(ELEC)=-42913.028 |
| E(HARM)=0.000 E(CDIH)=10.558 E(NCS )=0.000 E(NOE )=41.676 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0002 -----------------------
| Etotal =-34331.443 grad(E)=1.531 E(BOND)=1107.141 E(ANGL)=387.933 |
| E(DIHE)=3871.894 E(IMPR)=117.804 E(VDW )=3058.353 E(ELEC)=-42926.762 |
| E(HARM)=0.000 E(CDIH)=10.518 E(NCS )=0.000 E(NOE )=41.676 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0001 -----------------------
| Etotal =-34332.728 grad(E)=1.878 E(BOND)=1109.425 E(ANGL)=387.935 |
| E(DIHE)=3871.842 E(IMPR)=119.053 E(VDW )=3058.403 E(ELEC)=-42931.615 |
| E(HARM)=0.000 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=41.683 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0002 -----------------------
| Etotal =-34341.867 grad(E)=2.222 E(BOND)=1109.365 E(ANGL)=387.247 |
| E(DIHE)=3871.758 E(IMPR)=118.997 E(VDW )=3058.591 E(ELEC)=-42939.961 |
| E(HARM)=0.000 E(CDIH)=10.503 E(NCS )=0.000 E(NOE )=41.634 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0000 -----------------------
| Etotal =-34342.083 grad(E)=1.913 E(BOND)=1109.112 E(ANGL)=387.176 |
| E(DIHE)=3871.763 E(IMPR)=118.046 E(VDW )=3058.539 E(ELEC)=-42938.863 |
| E(HARM)=0.000 E(CDIH)=10.506 E(NCS )=0.000 E(NOE )=41.639 |
| 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= 27 ------ stepsize= 0.0002 -----------------------
| Etotal =-34352.968 grad(E)=1.605 E(BOND)=1106.896 E(ANGL)=386.524 |
| E(DIHE)=3871.693 E(IMPR)=116.227 E(VDW )=3058.508 E(ELEC)=-42944.789 |
| E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=41.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0000 -----------------------
| Etotal =-34353.268 grad(E)=1.882 E(BOND)=1106.854 E(ANGL)=386.646 |
| E(DIHE)=3871.689 E(IMPR)=116.992 E(VDW )=3058.548 E(ELEC)=-42945.946 |
| E(HARM)=0.000 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=41.550 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0002 -----------------------
| Etotal =-34367.665 grad(E)=1.475 E(BOND)=1103.090 E(ANGL)=384.954 |
| E(DIHE)=3871.542 E(IMPR)=115.498 E(VDW )=3058.301 E(ELEC)=-42952.819 |
| E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=41.434 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0001 -----------------------
| Etotal =-34369.414 grad(E)=1.995 E(BOND)=1102.619 E(ANGL)=385.135 |
| E(DIHE)=3871.508 E(IMPR)=117.397 E(VDW )=3058.393 E(ELEC)=-42956.179 |
| E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=41.386 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0003 -----------------------
| Etotal =-34378.896 grad(E)=2.654 E(BOND)=1099.942 E(ANGL)=385.049 |
| E(DIHE)=3871.327 E(IMPR)=121.494 E(VDW )=3059.027 E(ELEC)=-42967.096 |
| E(HARM)=0.000 E(CDIH)=10.168 E(NCS )=0.000 E(NOE )=41.192 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= -0.0001 -----------------------
| Etotal =-34380.842 grad(E)=1.787 E(BOND)=1099.776 E(ANGL)=384.503 |
| E(DIHE)=3871.363 E(IMPR)=117.285 E(VDW )=3058.703 E(ELEC)=-42963.915 |
| E(HARM)=0.000 E(CDIH)=10.199 E(NCS )=0.000 E(NOE )=41.243 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0002 -----------------------
| Etotal =-34391.015 grad(E)=1.249 E(BOND)=1097.602 E(ANGL)=383.477 |
| E(DIHE)=3871.545 E(IMPR)=115.928 E(VDW )=3059.233 E(ELEC)=-42970.014 |
| E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=41.091 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0000 -----------------------
| Etotal =-34391.136 grad(E)=1.384 E(BOND)=1097.669 E(ANGL)=383.528 |
| E(DIHE)=3871.574 E(IMPR)=116.322 E(VDW )=3059.329 E(ELEC)=-42970.754 |
| E(HARM)=0.000 E(CDIH)=10.121 E(NCS )=0.000 E(NOE )=41.074 |
| 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= 35 ------ stepsize= 0.0002 -----------------------
| Etotal =-34398.357 grad(E)=1.421 E(BOND)=1095.647 E(ANGL)=382.232 |
| E(DIHE)=3871.658 E(IMPR)=115.689 E(VDW )=3059.691 E(ELEC)=-42974.325 |
| E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=40.928 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0000 -----------------------
| Etotal =-34398.575 grad(E)=1.690 E(BOND)=1095.505 E(ANGL)=382.162 |
| E(DIHE)=3871.680 E(IMPR)=116.309 E(VDW )=3059.793 E(ELEC)=-42975.061 |
| E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=40.900 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0002 -----------------------
| Etotal =-34405.480 grad(E)=1.762 E(BOND)=1094.360 E(ANGL)=381.212 |
| E(DIHE)=3871.748 E(IMPR)=116.191 E(VDW )=3060.679 E(ELEC)=-42980.660 |
| E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=40.711 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0000 -----------------------
| Etotal =-34405.515 grad(E)=1.640 E(BOND)=1094.357 E(ANGL)=381.221 |
| E(DIHE)=3871.741 E(IMPR)=115.851 E(VDW )=3060.609 E(ELEC)=-42980.286 |
| E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=40.723 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0002 -----------------------
| Etotal =-34415.031 grad(E)=1.184 E(BOND)=1093.745 E(ANGL)=380.327 |
| E(DIHE)=3871.770 E(IMPR)=114.403 E(VDW )=3061.642 E(ELEC)=-42987.783 |
| E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=40.545 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-34417.574 grad(E)=1.688 E(BOND)=1094.893 E(ANGL)=380.651 |
| E(DIHE)=3871.832 E(IMPR)=115.629 E(VDW )=3062.740 E(ELEC)=-42994.114 |
| E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=40.412 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 41 ------ stepsize= 0.0003 -----------------------
| Etotal =-34421.927 grad(E)=2.799 E(BOND)=1099.640 E(ANGL)=381.190 |
| E(DIHE)=3871.991 E(IMPR)=120.423 E(VDW )=3065.738 E(ELEC)=-43011.575 |
| E(HARM)=0.000 E(CDIH)=10.466 E(NCS )=0.000 E(NOE )=40.199 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 42 ------ stepsize= -0.0001 -----------------------
| Etotal =-34424.933 grad(E)=1.576 E(BOND)=1097.094 E(ANGL)=380.483 |
| E(DIHE)=3871.906 E(IMPR)=115.238 E(VDW )=3064.449 E(ELEC)=-43004.791 |
| E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=40.273 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 43 ------ stepsize= 0.0002 -----------------------
| Etotal =-34433.482 grad(E)=1.153 E(BOND)=1099.246 E(ANGL)=379.199 |
| E(DIHE)=3871.907 E(IMPR)=114.568 E(VDW )=3066.130 E(ELEC)=-43015.147 |
| E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=40.193 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 44 ------ stepsize= 0.0001 -----------------------
| Etotal =-34434.546 grad(E)=1.538 E(BOND)=1101.289 E(ANGL)=379.131 |
| E(DIHE)=3871.924 E(IMPR)=115.717 E(VDW )=3067.083 E(ELEC)=-43020.289 |
| E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=40.161 |
| 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= 45 ------ stepsize= 0.0003 -----------------------
| Etotal =-34439.845 grad(E)=2.220 E(BOND)=1105.242 E(ANGL)=378.043 |
| E(DIHE)=3871.475 E(IMPR)=118.512 E(VDW )=3069.802 E(ELEC)=-43033.483 |
| E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=40.089 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 46 ------ stepsize= -0.0001 -----------------------
| Etotal =-34440.986 grad(E)=1.496 E(BOND)=1103.597 E(ANGL)=378.076 |
| E(DIHE)=3871.598 E(IMPR)=115.842 E(VDW )=3068.929 E(ELEC)=-43029.590 |
| E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=40.106 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 47 ------ stepsize= 0.0002 -----------------------
| Etotal =-34447.938 grad(E)=1.161 E(BOND)=1104.551 E(ANGL)=376.822 |
| E(DIHE)=3871.252 E(IMPR)=115.089 E(VDW )=3070.890 E(ELEC)=-43037.078 |
| E(HARM)=0.000 E(CDIH)=10.472 E(NCS )=0.000 E(NOE )=40.064 |
| 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= 48 ------ stepsize= 0.0000 -----------------------
| Etotal =-34448.076 grad(E)=1.327 E(BOND)=1104.974 E(ANGL)=376.775 |
| E(DIHE)=3871.201 E(IMPR)=115.486 E(VDW )=3071.237 E(ELEC)=-43038.287 |
| E(HARM)=0.000 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=40.059 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 49 ------ stepsize= 0.0002 -----------------------
| Etotal =-34453.979 grad(E)=1.227 E(BOND)=1105.605 E(ANGL)=376.366 |
| E(DIHE)=3871.190 E(IMPR)=114.365 E(VDW )=3073.394 E(ELEC)=-43045.337 |
| E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=40.046 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =-34454.000 grad(E)=1.301 E(BOND)=1105.725 E(ANGL)=376.386 |
| E(DIHE)=3871.190 E(IMPR)=114.507 E(VDW )=3073.539 E(ELEC)=-43045.780 |
| E(HARM)=0.000 E(CDIH)=10.387 E(NCS )=0.000 E(NOE )=40.046 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 51 ------ stepsize= 0.0002 -----------------------
| Etotal =-34457.994 grad(E)=1.832 E(BOND)=1106.140 E(ANGL)=376.542 |
| E(DIHE)=3871.278 E(IMPR)=115.231 E(VDW )=3076.125 E(ELEC)=-43053.618 |
| E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=40.052 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 52 ------ stepsize= -0.0001 -----------------------
| Etotal =-34458.390 grad(E)=1.376 E(BOND)=1105.829 E(ANGL)=376.353 |
| E(DIHE)=3871.253 E(IMPR)=114.156 E(VDW )=3075.501 E(ELEC)=-43051.811 |
| E(HARM)=0.000 E(CDIH)=10.280 E(NCS )=0.000 E(NOE )=40.049 |
| 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= 53 ------ stepsize= 0.0002 -----------------------
| Etotal =-34464.183 grad(E)=0.919 E(BOND)=1105.341 E(ANGL)=376.408 |
| E(DIHE)=3871.217 E(IMPR)=112.788 E(VDW )=3077.550 E(ELEC)=-43057.750 |
| E(HARM)=0.000 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=40.060 |
| 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= 54 ------ stepsize= 0.0001 -----------------------
| Etotal =-34464.841 grad(E)=1.183 E(BOND)=1105.628 E(ANGL)=376.817 |
| E(DIHE)=3871.212 E(IMPR)=113.210 E(VDW )=3078.574 E(ELEC)=-43060.526 |
| E(HARM)=0.000 E(CDIH)=10.175 E(NCS )=0.000 E(NOE )=40.069 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 55 ------ stepsize= 0.0002 -----------------------
| Etotal =-34471.084 grad(E)=0.934 E(BOND)=1102.805 E(ANGL)=375.669 |
| E(DIHE)=3870.901 E(IMPR)=112.862 E(VDW )=3081.050 E(ELEC)=-43064.626 |
| E(HARM)=0.000 E(CDIH)=10.166 E(NCS )=0.000 E(NOE )=40.089 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 56 ------ stepsize= 0.0001 -----------------------
| Etotal =-34471.721 grad(E)=1.239 E(BOND)=1102.244 E(ANGL)=375.597 |
| E(DIHE)=3870.781 E(IMPR)=113.579 E(VDW )=3082.205 E(ELEC)=-43066.411 |
| E(HARM)=0.000 E(CDIH)=10.181 E(NCS )=0.000 E(NOE )=40.103 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 57 ------ stepsize= 0.0003 -----------------------
| Etotal =-34473.210 grad(E)=2.101 E(BOND)=1099.487 E(ANGL)=374.415 |
| E(DIHE)=3870.461 E(IMPR)=116.665 E(VDW )=3086.360 E(ELEC)=-43071.053 |
| E(HARM)=0.000 E(CDIH)=10.227 E(NCS )=0.000 E(NOE )=40.230 |
| 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= 58 ------ stepsize= -0.0001 -----------------------
| Etotal =-34475.578 grad(E)=1.047 E(BOND)=1100.184 E(ANGL)=374.580 |
| E(DIHE)=3870.588 E(IMPR)=113.246 E(VDW )=3084.473 E(ELEC)=-43069.020 |
| E(HARM)=0.000 E(CDIH)=10.201 E(NCS )=0.000 E(NOE )=40.169 |
| 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= 59 ------ stepsize= 0.0002 -----------------------
| Etotal =-34479.436 grad(E)=0.720 E(BOND)=1098.642 E(ANGL)=373.559 |
| E(DIHE)=3870.346 E(IMPR)=112.835 E(VDW )=3086.199 E(ELEC)=-43071.440 |
| E(HARM)=0.000 E(CDIH)=10.181 E(NCS )=0.000 E(NOE )=40.243 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 60 ------ stepsize= 0.0001 -----------------------
| Etotal =-34480.151 grad(E)=0.975 E(BOND)=1098.208 E(ANGL)=373.300 |
| E(DIHE)=3870.200 E(IMPR)=113.305 E(VDW )=3087.375 E(ELEC)=-43073.018 |
| E(HARM)=0.000 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=40.296 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 61 ------ stepsize= 0.0003 -----------------------
| Etotal =-34482.725 grad(E)=1.543 E(BOND)=1098.641 E(ANGL)=373.645 |
| E(DIHE)=3870.250 E(IMPR)=114.181 E(VDW )=3089.996 E(ELEC)=-43079.991 |
| E(HARM)=0.000 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=40.342 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 62 ------ stepsize= -0.0001 -----------------------
| Etotal =-34483.079 grad(E)=1.118 E(BOND)=1098.355 E(ANGL)=373.445 |
| E(DIHE)=3870.231 E(IMPR)=113.253 E(VDW )=3089.301 E(ELEC)=-43078.193 |
| E(HARM)=0.000 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=40.328 |
| 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= 63 ------ stepsize= 0.0002 -----------------------
| Etotal =-34486.783 grad(E)=0.810 E(BOND)=1099.333 E(ANGL)=373.878 |
| E(DIHE)=3870.120 E(IMPR)=112.604 E(VDW )=3091.333 E(ELEC)=-43084.621 |
| E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=40.316 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 64 ------ stepsize= 0.0001 -----------------------
| Etotal =-34487.061 grad(E)=1.026 E(BOND)=1099.951 E(ANGL)=374.215 |
| E(DIHE)=3870.086 E(IMPR)=112.928 E(VDW )=3092.091 E(ELEC)=-43086.928 |
| E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=40.314 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 65 ------ stepsize= 0.0002 -----------------------
| Etotal =-34491.039 grad(E)=0.981 E(BOND)=1101.169 E(ANGL)=373.955 |
| E(DIHE)=3869.775 E(IMPR)=112.723 E(VDW )=3094.708 E(ELEC)=-43093.961 |
| E(HARM)=0.000 E(CDIH)=10.337 E(NCS )=0.000 E(NOE )=40.255 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 66 ------ stepsize= 0.0001 -----------------------
| Etotal =-34491.189 grad(E)=1.187 E(BOND)=1101.632 E(ANGL)=374.013 |
| E(DIHE)=3869.707 E(IMPR)=113.131 E(VDW )=3095.347 E(ELEC)=-43095.614 |
| E(HARM)=0.000 E(CDIH)=10.353 E(NCS )=0.000 E(NOE )=40.243 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 67 ------ stepsize= 0.0002 -----------------------
| Etotal =-34494.156 grad(E)=1.347 E(BOND)=1103.439 E(ANGL)=373.424 |
| E(DIHE)=3869.568 E(IMPR)=113.435 E(VDW )=3099.091 E(ELEC)=-43103.712 |
| E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=40.178 |
| 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= 68 ------ stepsize= 0.0000 -----------------------
| Etotal =-34494.411 grad(E)=1.019 E(BOND)=1102.880 E(ANGL)=373.443 |
| E(DIHE)=3869.595 E(IMPR)=112.768 E(VDW )=3098.247 E(ELEC)=-43101.936 |
| E(HARM)=0.000 E(CDIH)=10.402 E(NCS )=0.000 E(NOE )=40.190 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 69 ------ stepsize= 0.0002 -----------------------
| Etotal =-34497.570 grad(E)=0.705 E(BOND)=1103.497 E(ANGL)=372.583 |
| E(DIHE)=3869.633 E(IMPR)=112.153 E(VDW )=3100.644 E(ELEC)=-43106.672 |
| E(HARM)=0.000 E(CDIH)=10.438 E(NCS )=0.000 E(NOE )=40.155 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 70 ------ stepsize= 0.0001 -----------------------
| Etotal =-34497.958 grad(E)=0.926 E(BOND)=1104.116 E(ANGL)=372.346 |
| E(DIHE)=3869.661 E(IMPR)=112.466 E(VDW )=3101.861 E(ELEC)=-43109.008 |
| E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=40.139 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 71 ------ stepsize= 0.0002 -----------------------
| Etotal =-34501.074 grad(E)=0.958 E(BOND)=1105.338 E(ANGL)=371.870 |
| E(DIHE)=3869.882 E(IMPR)=112.502 E(VDW )=3105.123 E(ELEC)=-43116.417 |
| E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=40.116 |
| 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= 72 ------ stepsize= 0.0000 -----------------------
| Etotal =-34501.087 grad(E)=1.023 E(BOND)=1105.469 E(ANGL)=371.863 |
| E(DIHE)=3869.899 E(IMPR)=112.628 E(VDW )=3105.357 E(ELEC)=-43116.935 |
| E(HARM)=0.000 E(CDIH)=10.517 E(NCS )=0.000 E(NOE )=40.115 |
| 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= 73 ------ stepsize= 0.0002 -----------------------
| Etotal =-34504.443 grad(E)=0.827 E(BOND)=1106.718 E(ANGL)=372.210 |
| E(DIHE)=3870.075 E(IMPR)=112.288 E(VDW )=3109.135 E(ELEC)=-43125.550 |
| E(HARM)=0.000 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=40.105 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 74 ------ stepsize= 0.0000 -----------------------
| Etotal =-34504.461 grad(E)=0.888 E(BOND)=1106.871 E(ANGL)=372.275 |
| E(DIHE)=3870.090 E(IMPR)=112.400 E(VDW )=3109.437 E(ELEC)=-43126.222 |
| E(HARM)=0.000 E(CDIH)=10.583 E(NCS )=0.000 E(NOE )=40.104 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 75 ------ stepsize= 0.0002 -----------------------
| Etotal =-34507.698 grad(E)=0.719 E(BOND)=1106.371 E(ANGL)=372.469 |
| E(DIHE)=3870.049 E(IMPR)=111.939 E(VDW )=3112.854 E(ELEC)=-43132.057 |
| E(HARM)=0.000 E(CDIH)=10.570 E(NCS )=0.000 E(NOE )=40.108 |
| 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= 76 ------ stepsize= 0.0001 -----------------------
| Etotal =-34507.960 grad(E)=0.931 E(BOND)=1106.460 E(ANGL)=372.715 |
| E(DIHE)=3870.042 E(IMPR)=112.217 E(VDW )=3114.173 E(ELEC)=-43134.251 |
| E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=40.112 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 77 ------ stepsize= 0.0003 -----------------------
| Etotal =-34509.494 grad(E)=1.569 E(BOND)=1105.107 E(ANGL)=372.382 |
| E(DIHE)=3869.802 E(IMPR)=113.642 E(VDW )=3119.229 E(ELEC)=-43140.393 |
| E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=40.142 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 78 ------ stepsize= -0.0001 -----------------------
| Etotal =-34510.201 grad(E)=0.948 E(BOND)=1105.396 E(ANGL)=372.367 |
| E(DIHE)=3869.884 E(IMPR)=112.244 E(VDW )=3117.384 E(ELEC)=-43138.189 |
| E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=40.129 |
| 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= 79 ------ stepsize= 0.0002 -----------------------
| Etotal =-34513.051 grad(E)=0.678 E(BOND)=1103.917 E(ANGL)=371.650 |
| E(DIHE)=3869.756 E(IMPR)=111.813 E(VDW )=3120.674 E(ELEC)=-43141.614 |
| E(HARM)=0.000 E(CDIH)=10.601 E(NCS )=0.000 E(NOE )=40.152 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 80 ------ stepsize= 0.0001 -----------------------
| Etotal =-34513.279 grad(E)=0.861 E(BOND)=1103.585 E(ANGL)=371.532 |
| E(DIHE)=3869.714 E(IMPR)=112.077 E(VDW )=3121.928 E(ELEC)=-43142.891 |
| E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=40.162 |
| 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= 81 ------ stepsize= 0.0002 -----------------------
| Etotal =-34515.461 grad(E)=1.051 E(BOND)=1102.720 E(ANGL)=371.516 |
| E(DIHE)=3869.452 E(IMPR)=112.170 E(VDW )=3125.903 E(ELEC)=-43147.981 |
| E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=40.163 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 82 ------ stepsize= 0.0000 -----------------------
| Etotal =-34515.505 grad(E)=0.916 E(BOND)=1102.769 E(ANGL)=371.478 |
| E(DIHE)=3869.482 E(IMPR)=111.955 E(VDW )=3125.406 E(ELEC)=-43147.355 |
| E(HARM)=0.000 E(CDIH)=10.597 E(NCS )=0.000 E(NOE )=40.163 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 83 ------ stepsize= 0.0002 -----------------------
| Etotal =-34517.708 grad(E)=0.783 E(BOND)=1102.794 E(ANGL)=372.044 |
| E(DIHE)=3869.140 E(IMPR)=111.729 E(VDW )=3128.933 E(ELEC)=-43153.042 |
| E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=40.139 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 84 ------ stepsize= 0.0000 -----------------------
| Etotal =-34517.708 grad(E)=0.775 E(BOND)=1102.789 E(ANGL)=372.035 |
| E(DIHE)=3869.144 E(IMPR)=111.718 E(VDW )=3128.896 E(ELEC)=-43152.984 |
| E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=40.139 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 85 ------ stepsize= 0.0002 -----------------------
| Etotal =-34519.738 grad(E)=0.637 E(BOND)=1102.983 E(ANGL)=372.256 |
| E(DIHE)=3868.957 E(IMPR)=111.422 E(VDW )=3131.298 E(ELEC)=-43157.262 |
| E(HARM)=0.000 E(CDIH)=10.505 E(NCS )=0.000 E(NOE )=40.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 86 ------ stepsize= 0.0001 -----------------------
| Etotal =-34519.907 grad(E)=0.831 E(BOND)=1103.196 E(ANGL)=372.424 |
| E(DIHE)=3868.891 E(IMPR)=111.670 E(VDW )=3132.231 E(ELEC)=-43158.896 |
| E(HARM)=0.000 E(CDIH)=10.489 E(NCS )=0.000 E(NOE )=40.088 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 87 ------ stepsize= 0.0002 -----------------------
| Etotal =-34522.170 grad(E)=0.799 E(BOND)=1103.718 E(ANGL)=372.370 |
| E(DIHE)=3868.706 E(IMPR)=111.409 E(VDW )=3135.506 E(ELEC)=-43164.364 |
| E(HARM)=0.000 E(CDIH)=10.449 E(NCS )=0.000 E(NOE )=40.037 |
| 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= 88 ------ stepsize= 0.0000 -----------------------
| Etotal =-34522.172 grad(E)=0.823 E(BOND)=1103.749 E(ANGL)=372.378 |
| E(DIHE)=3868.701 E(IMPR)=111.440 E(VDW )=3135.607 E(ELEC)=-43164.530 |
| E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=40.036 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 89 ------ stepsize= 0.0002 -----------------------
| Etotal =-34524.717 grad(E)=0.693 E(BOND)=1104.168 E(ANGL)=372.013 |
| E(DIHE)=3868.656 E(IMPR)=110.982 E(VDW )=3139.096 E(ELEC)=-43170.051 |
| E(HARM)=0.000 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=40.006 |
| 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= 90 ------ stepsize= 0.0000 -----------------------
| Etotal =-34524.771 grad(E)=0.796 E(BOND)=1104.329 E(ANGL)=372.013 |
| E(DIHE)=3868.651 E(IMPR)=111.105 E(VDW )=3139.689 E(ELEC)=-43170.969 |
| E(HARM)=0.000 E(CDIH)=10.408 E(NCS )=0.000 E(NOE )=40.002 |
| 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= 91 ------ stepsize= 0.0003 -----------------------
| Etotal =-34526.631 grad(E)=1.174 E(BOND)=1105.294 E(ANGL)=371.644 |
| E(DIHE)=3868.727 E(IMPR)=111.787 E(VDW )=3143.793 E(ELEC)=-43178.225 |
| E(HARM)=0.000 E(CDIH)=10.343 E(NCS )=0.000 E(NOE )=40.006 |
| 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= 92 ------ stepsize= -0.0001 -----------------------
| Etotal =-34526.742 grad(E)=0.937 E(BOND)=1105.019 E(ANGL)=371.653 |
| E(DIHE)=3868.711 E(IMPR)=111.360 E(VDW )=3142.996 E(ELEC)=-43176.837 |
| E(HARM)=0.000 E(CDIH)=10.352 E(NCS )=0.000 E(NOE )=40.004 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 93 ------ stepsize= 0.0002 -----------------------
| Etotal =-34528.818 grad(E)=0.659 E(BOND)=1106.323 E(ANGL)=371.705 |
| E(DIHE)=3868.790 E(IMPR)=111.251 E(VDW )=3146.285 E(ELEC)=-43183.512 |
| E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=40.027 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 94 ------ stepsize= 0.0000 -----------------------
| Etotal =-34528.824 grad(E)=0.694 E(BOND)=1106.421 E(ANGL)=371.724 |
| E(DIHE)=3868.796 E(IMPR)=111.311 E(VDW )=3146.472 E(ELEC)=-43183.886 |
| E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=40.029 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 95 ------ stepsize= 0.0002 -----------------------
| Etotal =-34530.608 grad(E)=0.497 E(BOND)=1107.072 E(ANGL)=371.855 |
| E(DIHE)=3868.805 E(IMPR)=110.994 E(VDW )=3148.277 E(ELEC)=-43187.970 |
| E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=40.051 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 96 ------ stepsize= 0.0002 -----------------------
| Etotal =-34531.402 grad(E)=0.707 E(BOND)=1108.423 E(ANGL)=372.318 |
| E(DIHE)=3868.832 E(IMPR)=111.090 E(VDW )=3150.571 E(ELEC)=-43193.049 |
| E(HARM)=0.000 E(CDIH)=10.333 E(NCS )=0.000 E(NOE )=40.081 |
| 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= 97 ------ stepsize= 0.0004 -----------------------
| Etotal =-34532.556 grad(E)=1.320 E(BOND)=1109.432 E(ANGL)=372.221 |
| E(DIHE)=3868.651 E(IMPR)=112.278 E(VDW )=3154.639 E(ELEC)=-43200.235 |
| E(HARM)=0.000 E(CDIH)=10.331 E(NCS )=0.000 E(NOE )=40.127 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 98 ------ stepsize= -0.0001 -----------------------
| Etotal =-34533.063 grad(E)=0.813 E(BOND)=1108.909 E(ANGL)=372.149 |
| E(DIHE)=3868.710 E(IMPR)=111.243 E(VDW )=3153.174 E(ELEC)=-43197.685 |
| E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=40.109 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 99 ------ stepsize= 0.0002 -----------------------
| Etotal =-34535.087 grad(E)=0.595 E(BOND)=1108.791 E(ANGL)=371.860 |
| E(DIHE)=3868.566 E(IMPR)=110.939 E(VDW )=3155.838 E(ELEC)=-43201.517 |
| E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=40.126 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0001 -----------------------
| Etotal =-34535.188 grad(E)=0.726 E(BOND)=1108.878 E(ANGL)=371.865 |
| E(DIHE)=3868.529 E(IMPR)=111.085 E(VDW )=3156.596 E(ELEC)=-43202.586 |
| E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=40.131 |
| 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= 101 ------ stepsize= 0.0002 -----------------------
| Etotal =-34537.164 grad(E)=0.670 E(BOND)=1108.476 E(ANGL)=371.670 |
| E(DIHE)=3868.501 E(IMPR)=110.909 E(VDW )=3159.526 E(ELEC)=-43206.661 |
| E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=40.144 |
| 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= 102 ------ stepsize= 0.0000 -----------------------
| Etotal =-34537.220 grad(E)=0.791 E(BOND)=1108.472 E(ANGL)=371.679 |
| E(DIHE)=3868.499 E(IMPR)=111.069 E(VDW )=3160.118 E(ELEC)=-43207.469 |
| E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=40.148 |
| 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= 103 ------ stepsize= 0.0002 -----------------------
| Etotal =-34539.011 grad(E)=0.790 E(BOND)=1108.368 E(ANGL)=371.848 |
| E(DIHE)=3868.433 E(IMPR)=111.010 E(VDW )=3163.696 E(ELEC)=-43212.863 |
| E(HARM)=0.000 E(CDIH)=10.318 E(NCS )=0.000 E(NOE )=40.179 |
| 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= 104 ------ stepsize= 0.0000 -----------------------
| Etotal =-34539.036 grad(E)=0.702 E(BOND)=1108.332 E(ANGL)=371.797 |
| E(DIHE)=3868.439 E(IMPR)=110.891 E(VDW )=3163.313 E(ELEC)=-43212.295 |
| E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=40.176 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 105 ------ stepsize= 0.0002 -----------------------
| Etotal =-34540.800 grad(E)=0.516 E(BOND)=1107.987 E(ANGL)=371.818 |
| E(DIHE)=3868.328 E(IMPR)=110.683 E(VDW )=3165.859 E(ELEC)=-43216.122 |
| E(HARM)=0.000 E(CDIH)=10.433 E(NCS )=0.000 E(NOE )=40.213 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 106 ------ stepsize= 0.0001 -----------------------
| Etotal =-34540.898 grad(E)=0.636 E(BOND)=1107.995 E(ANGL)=371.890 |
| E(DIHE)=3868.301 E(IMPR)=110.850 E(VDW )=3166.625 E(ELEC)=-43217.255 |
| E(HARM)=0.000 E(CDIH)=10.471 E(NCS )=0.000 E(NOE )=40.224 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 107 ------ stepsize= 0.0003 -----------------------
| Etotal =-34542.683 grad(E)=0.583 E(BOND)=1107.167 E(ANGL)=371.698 |
| E(DIHE)=3868.316 E(IMPR)=110.546 E(VDW )=3169.461 E(ELEC)=-43220.678 |
| E(HARM)=0.000 E(CDIH)=10.547 E(NCS )=0.000 E(NOE )=40.259 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 108 ------ stepsize= 0.0001 -----------------------
| Etotal =-34542.736 grad(E)=0.690 E(BOND)=1107.090 E(ANGL)=371.718 |
| E(DIHE)=3868.322 E(IMPR)=110.628 E(VDW )=3170.051 E(ELEC)=-43221.378 |
| E(HARM)=0.000 E(CDIH)=10.565 E(NCS )=0.000 E(NOE )=40.267 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 109 ------ stepsize= 0.0003 -----------------------
| Etotal =-34543.785 grad(E)=1.078 E(BOND)=1106.376 E(ANGL)=371.488 |
| E(DIHE)=3868.544 E(IMPR)=110.866 E(VDW )=3173.568 E(ELEC)=-43225.423 |
| E(HARM)=0.000 E(CDIH)=10.493 E(NCS )=0.000 E(NOE )=40.301 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 110 ------ stepsize= -0.0001 -----------------------
| Etotal =-34544.023 grad(E)=0.725 E(BOND)=1106.508 E(ANGL)=371.495 |
| E(DIHE)=3868.474 E(IMPR)=110.405 E(VDW )=3172.503 E(ELEC)=-43224.211 |
| E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=40.290 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 111 ------ stepsize= 0.0002 -----------------------
| Etotal =-34545.665 grad(E)=0.564 E(BOND)=1106.315 E(ANGL)=371.330 |
| E(DIHE)=3868.606 E(IMPR)=110.089 E(VDW )=3174.966 E(ELEC)=-43227.702 |
| E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=40.310 |
| 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= 112 ------ stepsize= 0.0001 -----------------------
| Etotal =-34545.801 grad(E)=0.728 E(BOND)=1106.383 E(ANGL)=371.351 |
| E(DIHE)=3868.660 E(IMPR)=110.206 E(VDW )=3175.920 E(ELEC)=-43229.033 |
| E(HARM)=0.000 E(CDIH)=10.393 E(NCS )=0.000 E(NOE )=40.319 |
| 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= 113 ------ stepsize= 0.0002 -----------------------
| Etotal =-34547.097 grad(E)=0.912 E(BOND)=1107.221 E(ANGL)=371.537 |
| E(DIHE)=3868.559 E(IMPR)=110.565 E(VDW )=3179.425 E(ELEC)=-43235.098 |
| E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=40.335 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 114 ------ stepsize= -0.0001 -----------------------
| Etotal =-34547.200 grad(E)=0.700 E(BOND)=1106.980 E(ANGL)=371.456 |
| E(DIHE)=3868.579 E(IMPR)=110.226 E(VDW )=3178.671 E(ELEC)=-43233.807 |
| E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=40.331 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 115 ------ stepsize= 0.0002 -----------------------
| Etotal =-34548.939 grad(E)=0.490 E(BOND)=1107.764 E(ANGL)=371.680 |
| E(DIHE)=3868.318 E(IMPR)=110.030 E(VDW )=3181.254 E(ELEC)=-43238.743 |
| E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=40.338 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 116 ------ stepsize= 0.0001 -----------------------
| Etotal =-34549.179 grad(E)=0.650 E(BOND)=1108.394 E(ANGL)=371.948 |
| E(DIHE)=3868.185 E(IMPR)=110.207 E(VDW )=3182.654 E(ELEC)=-43241.376 |
| E(HARM)=0.000 E(CDIH)=10.465 E(NCS )=0.000 E(NOE )=40.344 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 117 ------ stepsize= 0.0003 -----------------------
| Etotal =-34550.791 grad(E)=0.800 E(BOND)=1109.117 E(ANGL)=371.738 |
| E(DIHE)=3867.970 E(IMPR)=110.466 E(VDW )=3186.008 E(ELEC)=-43246.928 |
| E(HARM)=0.000 E(CDIH)=10.465 E(NCS )=0.000 E(NOE )=40.372 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 118 ------ stepsize= 0.0000 -----------------------
| Etotal =-34550.796 grad(E)=0.758 E(BOND)=1109.061 E(ANGL)=371.736 |
| E(DIHE)=3867.980 E(IMPR)=110.400 E(VDW )=3185.831 E(ELEC)=-43246.639 |
| E(HARM)=0.000 E(CDIH)=10.464 E(NCS )=0.000 E(NOE )=40.371 |
| 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= 119 ------ stepsize= 0.0002 -----------------------
| Etotal =-34552.199 grad(E)=0.737 E(BOND)=1109.650 E(ANGL)=371.056 |
| E(DIHE)=3867.933 E(IMPR)=110.564 E(VDW )=3188.966 E(ELEC)=-43251.272 |
| E(HARM)=0.000 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=40.407 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 120 ------ stepsize= 0.0000 -----------------------
| Etotal =-34552.224 grad(E)=0.644 E(BOND)=1109.541 E(ANGL)=371.109 |
| E(DIHE)=3867.938 E(IMPR)=110.431 E(VDW )=3188.595 E(ELEC)=-43250.731 |
| E(HARM)=0.000 E(CDIH)=10.490 E(NCS )=0.000 E(NOE )=40.403 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 121 ------ stepsize= 0.0002 -----------------------
| Etotal =-34553.621 grad(E)=0.486 E(BOND)=1109.730 E(ANGL)=370.576 |
| E(DIHE)=3867.834 E(IMPR)=110.420 E(VDW )=3190.556 E(ELEC)=-43253.679 |
| E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=40.418 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 122 ------ stepsize= 0.0001 -----------------------
| Etotal =-34553.833 grad(E)=0.666 E(BOND)=1109.988 E(ANGL)=370.359 |
| E(DIHE)=3867.779 E(IMPR)=110.733 E(VDW )=3191.689 E(ELEC)=-43255.357 |
| E(HARM)=0.000 E(CDIH)=10.548 E(NCS )=0.000 E(NOE )=40.427 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 123 ------ stepsize= 0.0003 -----------------------
| Etotal =-34555.234 grad(E)=0.861 E(BOND)=1110.566 E(ANGL)=370.657 |
| E(DIHE)=3867.547 E(IMPR)=110.734 E(VDW )=3194.684 E(ELEC)=-43260.411 |
| E(HARM)=0.000 E(CDIH)=10.575 E(NCS )=0.000 E(NOE )=40.413 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 124 ------ stepsize= 0.0000 -----------------------
| Etotal =-34555.258 grad(E)=0.758 E(BOND)=1110.462 E(ANGL)=370.599 |
| E(DIHE)=3867.573 E(IMPR)=110.620 E(VDW )=3194.337 E(ELEC)=-43259.834 |
| E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=40.414 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 1220833 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 125 ------ stepsize= 0.0002 -----------------------
| Etotal =-34556.799 grad(E)=0.616 E(BOND)=1110.888 E(ANGL)=371.368 |
| E(DIHE)=3867.382 E(IMPR)=110.073 E(VDW )=3196.819 E(ELEC)=-43264.237 |
| E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=40.372 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 126 ------ stepsize= 0.0000 -----------------------
| Etotal =-34556.810 grad(E)=0.667 E(BOND)=1110.953 E(ANGL)=371.454 |
| E(DIHE)=3867.366 E(IMPR)=110.101 E(VDW )=3197.042 E(ELEC)=-43264.627 |
| E(HARM)=0.000 E(CDIH)=10.532 E(NCS )=0.000 E(NOE )=40.369 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 127 ------ stepsize= 0.0002 -----------------------
| Etotal =-34558.272 grad(E)=0.573 E(BOND)=1110.726 E(ANGL)=371.683 |
| E(DIHE)=3867.216 E(IMPR)=109.814 E(VDW )=3199.060 E(ELEC)=-43267.570 |
| E(HARM)=0.000 E(CDIH)=10.484 E(NCS )=0.000 E(NOE )=40.315 |
| 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= 128 ------ stepsize= 0.0001 -----------------------
| Etotal =-34558.341 grad(E)=0.705 E(BOND)=1110.741 E(ANGL)=371.792 |
| E(DIHE)=3867.178 E(IMPR)=109.919 E(VDW )=3199.610 E(ELEC)=-43268.359 |
| E(HARM)=0.000 E(CDIH)=10.476 E(NCS )=0.000 E(NOE )=40.301 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 129 ------ stepsize= 0.0002 -----------------------
| Etotal =-34559.808 grad(E)=0.611 E(BOND)=1110.085 E(ANGL)=371.594 |
| E(DIHE)=3867.123 E(IMPR)=109.785 E(VDW )=3202.151 E(ELEC)=-43271.307 |
| E(HARM)=0.000 E(CDIH)=10.531 E(NCS )=0.000 E(NOE )=40.230 |
| 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= 130 ------ stepsize= 0.0000 -----------------------
| Etotal =-34559.811 grad(E)=0.586 E(BOND)=1110.097 E(ANGL)=371.594 |
| E(DIHE)=3867.124 E(IMPR)=109.754 E(VDW )=3202.049 E(ELEC)=-43271.191 |
| E(HARM)=0.000 E(CDIH)=10.528 E(NCS )=0.000 E(NOE )=40.232 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 131 ------ stepsize= 0.0002 -----------------------
| Etotal =-34561.218 grad(E)=0.419 E(BOND)=1109.304 E(ANGL)=371.336 |
| E(DIHE)=3867.127 E(IMPR)=109.443 E(VDW )=3203.658 E(ELEC)=-43272.867 |
| E(HARM)=0.000 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=40.191 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 132 ------ stepsize= 0.0001 -----------------------
| Etotal =-34561.454 grad(E)=0.571 E(BOND)=1109.036 E(ANGL)=371.320 |
| E(DIHE)=3867.135 E(IMPR)=109.471 E(VDW )=3204.654 E(ELEC)=-43273.884 |
| E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=40.167 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 133 ------ stepsize= 0.0003 -----------------------
| Etotal =-34562.440 grad(E)=0.960 E(BOND)=1109.071 E(ANGL)=371.690 |
| E(DIHE)=3867.048 E(IMPR)=110.033 E(VDW )=3207.211 E(ELEC)=-43278.086 |
| E(HARM)=0.000 E(CDIH)=10.483 E(NCS )=0.000 E(NOE )=40.111 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 134 ------ stepsize= -0.0001 -----------------------
| Etotal =-34562.590 grad(E)=0.689 E(BOND)=1108.977 E(ANGL)=371.538 |
| E(DIHE)=3867.069 E(IMPR)=109.624 E(VDW )=3206.523 E(ELEC)=-43276.970 |
| E(HARM)=0.000 E(CDIH)=10.523 E(NCS )=0.000 E(NOE )=40.125 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 135 ------ stepsize= 0.0002 -----------------------
| Etotal =-34563.825 grad(E)=0.525 E(BOND)=1109.426 E(ANGL)=371.940 |
| E(DIHE)=3866.959 E(IMPR)=109.521 E(VDW )=3208.473 E(ELEC)=-43280.603 |
| E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=40.087 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 136 ------ stepsize= 0.0000 -----------------------
| Etotal =-34563.835 grad(E)=0.572 E(BOND)=1109.496 E(ANGL)=371.996 |
| E(DIHE)=3866.949 E(IMPR)=109.570 E(VDW )=3208.664 E(ELEC)=-43280.953 |
| E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=40.084 |
| 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= 137 ------ stepsize= 0.0002 -----------------------
| Etotal =-34564.996 grad(E)=0.471 E(BOND)=1109.744 E(ANGL)=372.002 |
| E(DIHE)=3866.935 E(IMPR)=109.380 E(VDW )=3210.201 E(ELEC)=-43283.644 |
| E(HARM)=0.000 E(CDIH)=10.321 E(NCS )=0.000 E(NOE )=40.065 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 138 ------ stepsize= 0.0001 -----------------------
| Etotal =-34565.168 grad(E)=0.661 E(BOND)=1110.007 E(ANGL)=372.079 |
| E(DIHE)=3866.930 E(IMPR)=109.532 E(VDW )=3211.073 E(ELEC)=-43285.150 |
| E(HARM)=0.000 E(CDIH)=10.304 E(NCS )=0.000 E(NOE )=40.056 |
| 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= 139 ------ stepsize= 0.0002 -----------------------
| Etotal =-34566.074 grad(E)=0.818 E(BOND)=1110.535 E(ANGL)=371.852 |
| E(DIHE)=3866.996 E(IMPR)=109.669 E(VDW )=3213.485 E(ELEC)=-43288.983 |
| E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=40.045 |
| 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= 140 ------ stepsize= -0.0001 -----------------------
| Etotal =-34566.178 grad(E)=0.600 E(BOND)=1110.348 E(ANGL)=371.867 |
| E(DIHE)=3866.979 E(IMPR)=109.425 E(VDW )=3212.895 E(ELEC)=-43288.055 |
| E(HARM)=0.000 E(CDIH)=10.318 E(NCS )=0.000 E(NOE )=40.047 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 141 ------ stepsize= 0.0002 -----------------------
| Etotal =-34567.336 grad(E)=0.427 E(BOND)=1110.448 E(ANGL)=371.416 |
| E(DIHE)=3866.989 E(IMPR)=109.302 E(VDW )=3214.409 E(ELEC)=-43290.257 |
| E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=40.048 |
| 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= 142 ------ stepsize= 0.0001 -----------------------
| Etotal =-34567.516 grad(E)=0.579 E(BOND)=1110.629 E(ANGL)=371.238 |
| E(DIHE)=3866.999 E(IMPR)=109.494 E(VDW )=3215.297 E(ELEC)=-43291.529 |
| E(HARM)=0.000 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=40.050 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 143 ------ stepsize= 0.0003 -----------------------
| Etotal =-34568.727 grad(E)=0.617 E(BOND)=1111.197 E(ANGL)=371.072 |
| E(DIHE)=3866.887 E(IMPR)=109.522 E(VDW )=3217.544 E(ELEC)=-43295.253 |
| E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=40.037 |
| 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= 144 ------ stepsize= 0.0000 -----------------------
| Etotal =-34568.727 grad(E)=0.611 E(BOND)=1111.188 E(ANGL)=371.072 |
| E(DIHE)=3866.888 E(IMPR)=109.514 E(VDW )=3217.519 E(ELEC)=-43295.212 |
| E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=40.037 |
| 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= 145 ------ stepsize= 0.0002 -----------------------
| Etotal =-34569.872 grad(E)=0.577 E(BOND)=1111.962 E(ANGL)=371.182 |
| E(DIHE)=3866.628 E(IMPR)=109.500 E(VDW )=3219.702 E(ELEC)=-43299.145 |
| E(HARM)=0.000 E(CDIH)=10.294 E(NCS )=0.000 E(NOE )=40.005 |
| 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= 146 ------ stepsize= 0.0000 -----------------------
| Etotal =-34569.875 grad(E)=0.546 E(BOND)=1111.909 E(ANGL)=371.167 |
| E(DIHE)=3866.641 E(IMPR)=109.463 E(VDW )=3219.589 E(ELEC)=-43298.943 |
| E(HARM)=0.000 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=40.007 |
| 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= 147 ------ stepsize= 0.0002 -----------------------
| Etotal =-34571.103 grad(E)=0.401 E(BOND)=1112.163 E(ANGL)=371.096 |
| E(DIHE)=3866.551 E(IMPR)=109.386 E(VDW )=3221.153 E(ELEC)=-43301.766 |
| E(HARM)=0.000 E(CDIH)=10.336 E(NCS )=0.000 E(NOE )=39.977 |
| 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= 148 ------ stepsize= 0.0001 -----------------------
| Etotal =-34571.273 grad(E)=0.540 E(BOND)=1112.465 E(ANGL)=371.158 |
| E(DIHE)=3866.507 E(IMPR)=109.529 E(VDW )=3222.000 E(ELEC)=-43303.266 |
| E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=39.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 149 ------ stepsize= 0.0003 -----------------------
| Etotal =-34572.081 grad(E)=0.915 E(BOND)=1111.832 E(ANGL)=370.994 |
| E(DIHE)=3866.443 E(IMPR)=110.197 E(VDW )=3224.227 E(ELEC)=-43305.984 |
| E(HARM)=0.000 E(CDIH)=10.261 E(NCS )=0.000 E(NOE )=39.948 |
| 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= 150 ------ stepsize= -0.0001 -----------------------
| Etotal =-34572.242 grad(E)=0.632 E(BOND)=1111.940 E(ANGL)=370.991 |
| E(DIHE)=3866.460 E(IMPR)=109.750 E(VDW )=3223.576 E(ELEC)=-43305.201 |
| E(HARM)=0.000 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=39.951 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 151 ------ stepsize= 0.0002 -----------------------
| Etotal =-34573.336 grad(E)=0.468 E(BOND)=1111.131 E(ANGL)=370.893 |
| E(DIHE)=3866.408 E(IMPR)=109.639 E(VDW )=3225.161 E(ELEC)=-43306.720 |
| E(HARM)=0.000 E(CDIH)=10.196 E(NCS )=0.000 E(NOE )=39.956 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 152 ------ stepsize= 0.0000 -----------------------
| Etotal =-34573.355 grad(E)=0.529 E(BOND)=1111.047 E(ANGL)=370.903 |
| E(DIHE)=3866.401 E(IMPR)=109.698 E(VDW )=3225.400 E(ELEC)=-43306.945 |
| E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=39.957 |
| 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= 153 ------ stepsize= 0.0002 -----------------------
| Etotal =-34574.291 grad(E)=0.486 E(BOND)=1110.539 E(ANGL)=370.974 |
| E(DIHE)=3866.341 E(IMPR)=109.681 E(VDW )=3226.645 E(ELEC)=-43308.649 |
| E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=39.970 |
| 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= 154 ------ stepsize= 0.0001 -----------------------
| Etotal =-34574.335 grad(E)=0.600 E(BOND)=1110.448 E(ANGL)=371.022 |
| E(DIHE)=3866.326 E(IMPR)=109.802 E(VDW )=3226.987 E(ELEC)=-43309.109 |
| E(HARM)=0.000 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=39.975 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 155 ------ stepsize= 0.0002 -----------------------
| Etotal =-34575.272 grad(E)=0.545 E(BOND)=1110.387 E(ANGL)=371.179 |
| E(DIHE)=3866.284 E(IMPR)=109.734 E(VDW )=3228.564 E(ELEC)=-43311.726 |
| E(HARM)=0.000 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=39.998 |
| 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= 156 ------ stepsize= 0.0000 -----------------------
| Etotal =-34575.274 grad(E)=0.521 E(BOND)=1110.380 E(ANGL)=371.166 |
| E(DIHE)=3866.286 E(IMPR)=109.712 E(VDW )=3228.496 E(ELEC)=-43311.616 |
| E(HARM)=0.000 E(CDIH)=10.304 E(NCS )=0.000 E(NOE )=39.997 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 157 ------ stepsize= 0.0002 -----------------------
| Etotal =-34576.148 grad(E)=0.438 E(BOND)=1110.489 E(ANGL)=371.054 |
| E(DIHE)=3866.354 E(IMPR)=109.663 E(VDW )=3229.573 E(ELEC)=-43313.610 |
| E(HARM)=0.000 E(CDIH)=10.315 E(NCS )=0.000 E(NOE )=40.014 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 158 ------ stepsize= 0.0001 -----------------------
| Etotal =-34576.203 grad(E)=0.553 E(BOND)=1110.575 E(ANGL)=371.050 |
| E(DIHE)=3866.377 E(IMPR)=109.782 E(VDW )=3229.925 E(ELEC)=-43314.251 |
| E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=40.020 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 159 ------ stepsize= 0.0002 -----------------------
| Etotal =-34577.065 grad(E)=0.554 E(BOND)=1110.762 E(ANGL)=370.732 |
| E(DIHE)=3866.473 E(IMPR)=109.742 E(VDW )=3231.354 E(ELEC)=-43316.435 |
| E(HARM)=0.000 E(CDIH)=10.273 E(NCS )=0.000 E(NOE )=40.035 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 160 ------ stepsize= 0.0000 -----------------------
| Etotal =-34577.070 grad(E)=0.515 E(BOND)=1110.735 E(ANGL)=370.744 |
| E(DIHE)=3866.466 E(IMPR)=109.707 E(VDW )=3231.256 E(ELEC)=-43316.288 |
| E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=40.034 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 161 ------ stepsize= 0.0002 -----------------------
| Etotal =-34578.029 grad(E)=0.382 E(BOND)=1110.740 E(ANGL)=370.184 |
| E(DIHE)=3866.482 E(IMPR)=109.547 E(VDW )=3232.446 E(ELEC)=-43317.721 |
| E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=40.036 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 162 ------ stepsize= 0.0001 -----------------------
| Etotal =-34578.109 grad(E)=0.489 E(BOND)=1110.816 E(ANGL)=370.016 |
| E(DIHE)=3866.492 E(IMPR)=109.639 E(VDW )=3232.908 E(ELEC)=-43318.268 |
| E(HARM)=0.000 E(CDIH)=10.251 E(NCS )=0.000 E(NOE )=40.037 |
| 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= 163 ------ stepsize= 0.0003 -----------------------
| Etotal =-34579.138 grad(E)=0.495 E(BOND)=1111.273 E(ANGL)=369.385 |
| E(DIHE)=3866.735 E(IMPR)=109.512 E(VDW )=3234.426 E(ELEC)=-43320.814 |
| E(HARM)=0.000 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=40.040 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 164 ------ stepsize= 0.0000 -----------------------
| Etotal =-34579.148 grad(E)=0.546 E(BOND)=1111.354 E(ANGL)=369.335 |
| E(DIHE)=3866.762 E(IMPR)=109.545 E(VDW )=3234.594 E(ELEC)=-43321.093 |
| E(HARM)=0.000 E(CDIH)=10.315 E(NCS )=0.000 E(NOE )=40.040 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 165 ------ stepsize= 0.0003 -----------------------
| Etotal =-34579.583 grad(E)=0.890 E(BOND)=1112.364 E(ANGL)=369.078 |
| E(DIHE)=3866.943 E(IMPR)=109.911 E(VDW )=3236.289 E(ELEC)=-43324.541 |
| E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=40.049 |
| 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= 166 ------ stepsize= -0.0001 -----------------------
| Etotal =-34579.805 grad(E)=0.526 E(BOND)=1111.938 E(ANGL)=369.136 |
| E(DIHE)=3866.875 E(IMPR)=109.496 E(VDW )=3235.662 E(ELEC)=-43323.277 |
| E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=40.045 |
| 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= 167 ------ stepsize= 0.0002 -----------------------
| Etotal =-34580.673 grad(E)=0.359 E(BOND)=1112.442 E(ANGL)=369.085 |
| E(DIHE)=3866.833 E(IMPR)=109.471 E(VDW )=3236.630 E(ELEC)=-43325.467 |
| E(HARM)=0.000 E(CDIH)=10.276 E(NCS )=0.000 E(NOE )=40.056 |
| 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= 168 ------ stepsize= 0.0001 -----------------------
| Etotal =-34580.892 grad(E)=0.486 E(BOND)=1113.009 E(ANGL)=369.145 |
| E(DIHE)=3866.804 E(IMPR)=109.644 E(VDW )=3237.428 E(ELEC)=-43327.240 |
| E(HARM)=0.000 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=40.066 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 169 ------ stepsize= 0.0003 -----------------------
| Etotal =-34581.659 grad(E)=0.642 E(BOND)=1113.172 E(ANGL)=368.733 |
| E(DIHE)=3866.770 E(IMPR)=110.048 E(VDW )=3238.984 E(ELEC)=-43329.678 |
| E(HARM)=0.000 E(CDIH)=10.231 E(NCS )=0.000 E(NOE )=40.080 |
| 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= 170 ------ stepsize= 0.0000 -----------------------
| Etotal =-34581.685 grad(E)=0.539 E(BOND)=1113.119 E(ANGL)=368.779 |
| E(DIHE)=3866.775 E(IMPR)=109.894 E(VDW )=3238.744 E(ELEC)=-43329.307 |
| E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=40.078 |
| 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= 171 ------ stepsize= 0.0002 -----------------------
| Etotal =-34582.570 grad(E)=0.406 E(BOND)=1112.929 E(ANGL)=368.266 |
| E(DIHE)=3866.870 E(IMPR)=109.793 E(VDW )=3240.029 E(ELEC)=-43330.774 |
| E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=40.080 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 172 ------ stepsize= 0.0000 -----------------------
| Etotal =-34582.582 grad(E)=0.453 E(BOND)=1112.934 E(ANGL)=368.217 |
| E(DIHE)=3866.883 E(IMPR)=109.831 E(VDW )=3240.200 E(ELEC)=-43330.966 |
| E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=40.080 |
| 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= 173 ------ stepsize= 0.0002 -----------------------
| Etotal =-34583.346 grad(E)=0.427 E(BOND)=1112.733 E(ANGL)=368.098 |
| E(DIHE)=3866.867 E(IMPR)=109.718 E(VDW )=3241.152 E(ELEC)=-43332.167 |
| E(HARM)=0.000 E(CDIH)=10.197 E(NCS )=0.000 E(NOE )=40.055 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 174 ------ stepsize= 0.0001 -----------------------
| Etotal =-34583.381 grad(E)=0.526 E(BOND)=1112.720 E(ANGL)=368.091 |
| E(DIHE)=3866.864 E(IMPR)=109.784 E(VDW )=3241.407 E(ELEC)=-43332.482 |
| E(HARM)=0.000 E(CDIH)=10.187 E(NCS )=0.000 E(NOE )=40.049 |
| 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= 175 ------ stepsize= 0.0002 -----------------------
| Etotal =-34584.109 grad(E)=0.484 E(BOND)=1112.662 E(ANGL)=368.399 |
| E(DIHE)=3866.776 E(IMPR)=109.604 E(VDW )=3242.584 E(ELEC)=-43334.280 |
| E(HARM)=0.000 E(CDIH)=10.152 E(NCS )=0.000 E(NOE )=39.994 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 176 ------ stepsize= 0.0000 -----------------------
| Etotal =-34584.115 grad(E)=0.444 E(BOND)=1112.653 E(ANGL)=368.365 |
| E(DIHE)=3866.783 E(IMPR)=109.580 E(VDW )=3242.488 E(ELEC)=-43334.135 |
| E(HARM)=0.000 E(CDIH)=10.154 E(NCS )=0.000 E(NOE )=39.998 |
| 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= 177 ------ stepsize= 0.0002 -----------------------
| Etotal =-34584.856 grad(E)=0.327 E(BOND)=1112.387 E(ANGL)=368.613 |
| E(DIHE)=3866.711 E(IMPR)=109.502 E(VDW )=3243.163 E(ELEC)=-43335.358 |
| E(HARM)=0.000 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=39.945 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 178 ------ stepsize= 0.0001 -----------------------
| Etotal =-34585.020 grad(E)=0.461 E(BOND)=1112.298 E(ANGL)=368.868 |
| E(DIHE)=3866.663 E(IMPR)=109.629 E(VDW )=3243.672 E(ELEC)=-43336.261 |
| E(HARM)=0.000 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=39.906 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 179 ------ stepsize= 0.0003 -----------------------
| Etotal =-34585.768 grad(E)=0.575 E(BOND)=1111.696 E(ANGL)=369.001 |
| E(DIHE)=3866.620 E(IMPR)=109.769 E(VDW )=3244.708 E(ELEC)=-43337.644 |
| E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=39.815 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 180 ------ stepsize= 0.0000 -----------------------
| Etotal =-34585.792 grad(E)=0.485 E(BOND)=1111.753 E(ANGL)=368.961 |
| E(DIHE)=3866.625 E(IMPR)=109.672 E(VDW )=3244.552 E(ELEC)=-43337.441 |
| E(HARM)=0.000 E(CDIH)=10.257 E(NCS )=0.000 E(NOE )=39.828 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 181 ------ stepsize= 0.0002 -----------------------
| Etotal =-34586.387 grad(E)=0.573 E(BOND)=1111.275 E(ANGL)=368.696 |
| E(DIHE)=3866.566 E(IMPR)=109.981 E(VDW )=3245.359 E(ELEC)=-43338.269 |
| E(HARM)=0.000 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=39.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 182 ------ stepsize= 0.0000 -----------------------
| Etotal =-34586.420 grad(E)=0.459 E(BOND)=1111.336 E(ANGL)=368.728 |
| E(DIHE)=3866.576 E(IMPR)=109.830 E(VDW )=3245.207 E(ELEC)=-43338.116 |
| E(HARM)=0.000 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=39.767 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 183 ------ stepsize= 0.0002 -----------------------
| Etotal =-34587.088 grad(E)=0.397 E(BOND)=1111.177 E(ANGL)=368.473 |
| E(DIHE)=3866.466 E(IMPR)=109.916 E(VDW )=3245.762 E(ELEC)=-43338.819 |
| E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=39.716 |
| 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= 184 ------ stepsize= 0.0000 -----------------------
| Etotal =-34587.112 grad(E)=0.476 E(BOND)=1111.172 E(ANGL)=368.434 |
| E(DIHE)=3866.441 E(IMPR)=110.008 E(VDW )=3245.892 E(ELEC)=-43338.980 |
| E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=39.704 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 185 ------ stepsize= 0.0002 -----------------------
| Etotal =-34587.679 grad(E)=0.543 E(BOND)=1111.432 E(ANGL)=368.543 |
| E(DIHE)=3866.285 E(IMPR)=110.133 E(VDW )=3246.488 E(ELEC)=-43340.437 |
| E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=39.655 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 186 ------ stepsize= 0.0000 -----------------------
| Etotal =-34587.698 grad(E)=0.454 E(BOND)=1111.373 E(ANGL)=368.515 |
| E(DIHE)=3866.309 E(IMPR)=110.041 E(VDW )=3246.395 E(ELEC)=-43340.213 |
| E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=39.662 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 187 ------ stepsize= 0.0002 -----------------------
| Etotal =-34588.422 grad(E)=0.321 E(BOND)=1111.765 E(ANGL)=368.817 |
| E(DIHE)=3866.250 E(IMPR)=109.821 E(VDW )=3246.821 E(ELEC)=-43341.804 |
| E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=39.638 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 188 ------ stepsize= 0.0001 -----------------------
| Etotal =-34588.521 grad(E)=0.428 E(BOND)=1112.065 E(ANGL)=369.034 |
| E(DIHE)=3866.222 E(IMPR)=109.827 E(VDW )=3247.054 E(ELEC)=-43342.649 |
| E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=39.626 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 189 ------ stepsize= 0.0003 -----------------------
| Etotal =-34589.023 grad(E)=0.630 E(BOND)=1112.731 E(ANGL)=369.188 |
| E(DIHE)=3866.263 E(IMPR)=109.879 E(VDW )=3247.573 E(ELEC)=-43344.597 |
| E(HARM)=0.000 E(CDIH)=10.338 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 |
-------------------------------------------------------------------------------
--------------- cycle= 190 ------ stepsize= -0.0001 -----------------------
| Etotal =-34589.074 grad(E)=0.475 E(BOND)=1112.544 E(ANGL)=369.132 |
| E(DIHE)=3866.252 E(IMPR)=109.756 E(VDW )=3247.450 E(ELEC)=-43344.145 |
| E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=39.608 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 191 ------ stepsize= 0.0002 -----------------------
| Etotal =-34589.751 grad(E)=0.333 E(BOND)=1112.896 E(ANGL)=368.917 |
| E(DIHE)=3866.275 E(IMPR)=109.646 E(VDW )=3247.770 E(ELEC)=-43345.190 |
| E(HARM)=0.000 E(CDIH)=10.339 E(NCS )=0.000 E(NOE )=39.596 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 192 ------ stepsize= 0.0001 -----------------------
| Etotal =-34589.788 grad(E)=0.407 E(BOND)=1113.043 E(ANGL)=368.882 |
| E(DIHE)=3866.282 E(IMPR)=109.696 E(VDW )=3247.867 E(ELEC)=-43345.493 |
| E(HARM)=0.000 E(CDIH)=10.343 E(NCS )=0.000 E(NOE )=39.593 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 193 ------ stepsize= 0.0002 -----------------------
| Etotal =-34590.459 grad(E)=0.347 E(BOND)=1113.129 E(ANGL)=368.633 |
| E(DIHE)=3866.307 E(IMPR)=109.615 E(VDW )=3248.010 E(ELEC)=-43346.109 |
| E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=39.590 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 194 ------ stepsize= 0.0001 -----------------------
| Etotal =-34590.525 grad(E)=0.460 E(BOND)=1113.226 E(ANGL)=368.564 |
| E(DIHE)=3866.320 E(IMPR)=109.694 E(VDW )=3248.075 E(ELEC)=-43346.368 |
| E(HARM)=0.000 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=39.589 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 195 ------ stepsize= 0.0003 -----------------------
| Etotal =-34590.989 grad(E)=0.658 E(BOND)=1113.534 E(ANGL)=368.670 |
| E(DIHE)=3866.254 E(IMPR)=109.807 E(VDW )=3248.122 E(ELEC)=-43347.364 |
| E(HARM)=0.000 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=39.589 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 196 ------ stepsize= -0.0001 -----------------------
| Etotal =-34591.063 grad(E)=0.466 E(BOND)=1113.413 E(ANGL)=368.618 |
| E(DIHE)=3866.271 E(IMPR)=109.646 E(VDW )=3248.106 E(ELEC)=-43347.097 |
| E(HARM)=0.000 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=39.589 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 197 ------ stepsize= 0.0002 -----------------------
| Etotal =-34591.688 grad(E)=0.361 E(BOND)=1113.585 E(ANGL)=368.809 |
| E(DIHE)=3866.188 E(IMPR)=109.606 E(VDW )=3248.046 E(ELEC)=-43347.894 |
| E(HARM)=0.000 E(CDIH)=10.384 E(NCS )=0.000 E(NOE )=39.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 198 ------ stepsize= 0.0000 -----------------------
| Etotal =-34591.705 grad(E)=0.423 E(BOND)=1113.642 E(ANGL)=368.861 |
| E(DIHE)=3866.173 E(IMPR)=109.659 E(VDW )=3248.036 E(ELEC)=-43348.048 |
| E(HARM)=0.000 E(CDIH)=10.384 E(NCS )=0.000 E(NOE )=39.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 199 ------ stepsize= 0.0002 -----------------------
| Etotal =-34592.325 grad(E)=0.358 E(BOND)=1113.577 E(ANGL)=368.986 |
| E(DIHE)=3866.284 E(IMPR)=109.650 E(VDW )=3247.803 E(ELEC)=-43348.581 |
| E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=39.592 |
| 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= 200 ------ stepsize= 0.0001 -----------------------
| Etotal =-34592.352 grad(E)=0.435 E(BOND)=1113.593 E(ANGL)=369.040 |
| E(DIHE)=3866.313 E(IMPR)=109.718 E(VDW )=3247.745 E(ELEC)=-43348.716 |
| E(HARM)=0.000 E(CDIH)=10.360 E(NCS )=0.000 E(NOE )=39.593 |
| 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 |
-------------------------------------------------------------------------------
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. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe = $violations)
EVALUATE: symbol $V_NOE set to 0.000000E+00 (real)
X-PLOR> print threshold=0.5 noe
NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.5 = $violations)
EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.4 noe
NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.4 = $violations)
EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.3 noe
NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.3 = $violations)
EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.2 noe
NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 0 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 0 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.2 = $violations)
EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (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>= 3.517 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.137 E(NOE)= 0.942
========== spectrum 1 restraint 100 ==========
set-i-atoms
64 VAL HA
set-j-atoms
117 MET HG2
R<average>= 5.069 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.169 E(NOE)= 1.421
========== spectrum 1 restraint 180 ==========
set-i-atoms
35 MET HE1
35 MET HE2
35 MET HE3
set-j-atoms
86 ASN HB2
R<average>= 4.790 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.180 E(NOE)= 1.624
========== spectrum 1 restraint 235 ==========
set-i-atoms
75 VAL HN
set-j-atoms
102 ILE HD11
102 ILE HD12
102 ILE HD13
R<average>= 5.315 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.165 E(NOE)= 1.360
========== spectrum 1 restraint 368 ==========
set-i-atoms
74 LYS HD2
set-j-atoms
75 VAL HN
R<average>= 5.292 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.142 E(NOE)= 1.015
========== spectrum 1 restraint 505 ==========
set-i-atoms
62 CYS HB2
set-j-atoms
118 TRP HZ3
R<average>= 5.371 NOE= 0.00 (- 0.00/+ 5.24) Delta= -0.131 E(NOE)= 0.856
========== spectrum 1 restraint 513 ==========
set-i-atoms
107 ASN HD22
set-j-atoms
109 GLU HB1
R<average>= 5.482 NOE= 0.00 (- 0.00/+ 5.32) Delta= -0.162 E(NOE)= 1.313
========== spectrum 1 restraint 517 ==========
set-i-atoms
109 GLU HB2
set-j-atoms
110 LYS HN
R<average>= 3.957 NOE= 0.00 (- 0.00/+ 3.80) Delta= -0.157 E(NOE)= 1.232
========== spectrum 1 restraint 542 ==========
set-i-atoms
117 MET HE1
117 MET HE2
117 MET HE3
set-j-atoms
119 ILE HG21
119 ILE HG22
119 ILE HG23
R<average>= 4.607 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.127 E(NOE)= 0.800
========== spectrum 1 restraint 548 ==========
set-i-atoms
99 THR HN
set-j-atoms
117 MET HE1
117 MET HE2
117 MET HE3
R<average>= 5.239 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.159 E(NOE)= 1.267
========== spectrum 1 restraint 564 ==========
set-i-atoms
111 MET HE1
111 MET HE2
111 MET HE3
set-j-atoms
112 ALA HN
R<average>= 4.170 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.140 E(NOE)= 0.984
========== spectrum 1 restraint 626 ==========
set-i-atoms
17 LEU HN
set-j-atoms
17 LEU HG
R<average>= 3.893 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.103 E(NOE)= 0.532
========== spectrum 1 restraint 635 ==========
set-i-atoms
111 MET HG1
set-j-atoms
112 ALA HN
R<average>= 4.540 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.170 E(NOE)= 1.445
========== spectrum 1 restraint 850 ==========
set-i-atoms
34 VAL HB
set-j-atoms
35 MET HN
R<average>= 4.083 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.103 E(NOE)= 0.530
========== spectrum 1 restraint 1355 ==========
set-i-atoms
35 MET HN
set-j-atoms
35 MET HG1
35 MET HG2
R<average>= 3.956 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.116 E(NOE)= 0.678
========== 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>= 4.149 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.159 E(NOE)= 1.259
========== spectrum 1 restraint 1408 ==========
set-i-atoms
43 VAL HG11
43 VAL HG12
43 VAL HG13
43 VAL HG21
43 VAL HG22
43 VAL HG23
set-j-atoms
45 ALA HN
R<average>= 3.999 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.129 E(NOE)= 0.830
========== spectrum 1 restraint 1727 ==========
set-i-atoms
100 VAL HN
set-j-atoms
114 LYS HD1
114 LYS HD2
R<average>= 5.508 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.168 E(NOE)= 1.403
========== spectrum 1 restraint 1773 ==========
set-i-atoms
104 ARG HD1
104 ARG HD2
set-j-atoms
107 ASN HN
R<average>= 5.028 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.118 E(NOE)= 0.692
========== spectrum 1 restraint 1897 ==========
set-i-atoms
137 ARG HG1
137 ARG HG2
set-j-atoms
139 HIS HN
R<average>= 4.782 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.172 E(NOE)= 1.479
========== spectrum 1 restraint 1954 ==========
set-i-atoms
151 MET HN
set-j-atoms
151 MET HG1
151 MET HG2
R<average>= 3.834 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.134 E(NOE)= 0.900
========== spectrum 1 restraint 1969 ==========
set-i-atoms
154 LYS HA
set-j-atoms
154 LYS HD1
154 LYS HD2
R<average>= 3.860 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.130 E(NOE)= 0.849
NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 22 of 1989 NOEs
NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 22 of 1989 NOEs
X-PLOR> evaluate ($v_noe_0.1 = $violations)
EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real)
X-PLOR> evaluate ($rms_noe = $result)
EVALUATE: symbol $RMS_NOE set to 0.199531E-01 (real)
X-PLOR>
X-PLOR> print threshold=$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= 0.949
X-PLOR> evaluate ($rms_cdih=$result)
EVALUATE: symbol $RMS_CDIH set to 0.948559 (real)
X-PLOR> evaluate ($v_cdih = $violations)
EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> coupl print thres = $accept.coup class c1 end
The following couplings have delta J
greater than the cutoff:
(calculated J) (observed J) (delta J)
RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings
X-PLOR> evaluate ($rms_coup = $result)
EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real)
X-PLOR> evaluate ($v_coup = $violations)
EVALUATE: symbol $V_COUP set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> sani print threshold = $accept.sani class rdc1 end
The following anisotropies have
delta SANI greater than the cutoff:
(calc Anis) (obs Anis) (delta Anis)
X-PLOR> evaluate ($rms_sani = $result)
EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real)
X-PLOR> evaluate ($v_sani = $violations)
EVALUATE: symbol $V_SANI set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> vean print threshold = $accept.vean class vea1 end
The following vectorangles have delta
greater than the cutoff:
(calculated)(observed borderA borderB borderC borderD)(delta)
RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles
X-PLOR> evaluate( $rms_vean = $result)
EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real)
X-PLOR> evaluate( $v_vean = $violations)
EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
( 17 C | 18 N ) 1.271 1.329 -0.058 0.849 250.000
( 53 CA | 53 C ) 1.467 1.525 -0.058 0.853 250.000
( 54 N | 54 CA ) 1.403 1.458 -0.055 0.743 250.000
( 86 CG | 86 ND2 ) 1.274 1.328 -0.054 0.723 250.000
( 109 C | 110 N ) 1.252 1.329 -0.077 1.499 250.000
( 111 CA | 111 C ) 1.474 1.525 -0.051 0.655 250.000
( 111 C | 112 N ) 1.258 1.329 -0.071 1.268 250.000
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.050: 7
RMS deviation= 0.019
X-PLOR> evaluate ($rms_bonds=$result)
EVALUATE: symbol $RMS_BONDS set to 0.192156E-01 (real)
X-PLOR> evaluate ($v_bonds = $violations)
EVALUATE: symbol $V_BONDS set to 7.00000 (real)
X-PLOR> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 8 N | 8 CA | 8 C ) 104.588 111.140 -6.551 3.269 250.000
( 18 HE2 | 18 NE2 | 18 CE1 ) 119.953 125.190 -5.236 0.418 50.000
( 38 HH11| 38 NH1 | 38 HH12) 114.273 120.002 -5.729 0.500 50.000
( 38 HH21| 38 NH2 | 38 HH22) 114.132 120.002 -5.870 0.525 50.000
( 39 CB | 39 OG1 | 39 HG1 ) 104.135 109.500 -5.365 0.438 50.000
( 52 HH11| 52 NH1 | 52 HH12) 114.846 120.002 -5.156 0.405 50.000
( 52 CZ | 52 NH2 | 52 HH21) 126.101 119.999 6.102 0.567 50.000
( 54 HH11| 54 NH1 | 54 HH12) 114.846 120.002 -5.155 0.405 50.000
( 54 HH21| 54 NH2 | 54 HH22) 114.585 120.002 -5.417 0.447 50.000
( 55 HN | 55 N | 55 CA ) 112.741 119.237 -6.495 0.643 50.000
( 55 N | 55 CA | 55 C ) 103.259 111.140 -7.881 4.730 250.000
( 54 C | 55 N | 55 CA ) 126.705 121.654 5.050 1.943 250.000
( 58 CZ | 58 NH2 | 58 HH22) 127.125 119.999 7.126 0.773 50.000
( 107 HB2 | 107 CB | 107 CG ) 102.757 108.588 -5.830 0.518 50.000
( 108 HN | 108 N | 108 CA ) 113.249 119.237 -5.988 0.546 50.000
( 111 C | 112 N | 112 HN ) 113.680 119.249 -5.569 0.472 50.000
( 114 CG | 114 CD | 114 HD1 ) 103.560 108.724 -5.164 0.406 50.000
( 120 C | 121 N | 121 CA ) 127.060 121.654 5.406 2.225 250.000
( 131 N | 131 CA | 131 C ) 102.796 111.140 -8.344 5.302 250.000
( 137 CB | 137 CG | 137 HG1 ) 101.062 108.724 -7.662 0.894 50.000
( 158 N | 158 CA | 158 C ) 106.094 111.140 -5.046 1.939 250.000
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 21
RMS deviation= 1.037
X-PLOR> evaluate ($rms_angles=$result)
EVALUATE: symbol $RMS_ANGLES set to 1.03705 (real)
X-PLOR> evaluate ($v_angles = $violations)
EVALUATE: symbol $V_ANGLES set to 21.0000 (real)
X-PLOR> print thres=5. impropers
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
( 7 CA | 7 C | 8 N | 8 CA ) 166.700 180.000 13.300 5.389 100.000 0
( 8 CA | 8 C | 9 N | 9 CA ) -171.391 180.000 -8.609 2.258 100.000 0
( 17 CA | 17 C | 18 N | 18 CA ) -174.552 180.000 -5.448 0.904 100.000 0
( 19 CA | 19 C | 20 N | 20 CA ) -174.435 180.000 -5.565 0.943 100.000 0
( 33 CA | 33 C | 34 N | 34 CA ) -173.762 180.000 -6.238 1.186 100.000 0
( 34 CA | 34 C | 35 N | 35 CA ) -174.469 180.000 -5.531 0.932 100.000 0
( 39 CA | 39 C | 40 N | 40 CA ) 174.223 180.000 5.777 1.017 100.000 0
( 52 CA | 52 C | 53 N | 53 CA ) 174.880 180.000 5.120 0.799 100.000 0
( 53 CA | 53 C | 54 N | 54 CA ) -166.918 180.000 -13.082 5.214 100.000 0
( 54 CA | 54 C | 55 N | 55 CA ) 172.068 180.000 7.932 1.917 100.000 0
( 59 CA | 59 C | 60 N | 60 CA ) -173.513 180.000 -6.487 1.282 100.000 0
( 60 CA | 60 C | 61 N | 61 CA ) 170.757 180.000 9.243 2.602 100.000 0
( 61 CA | 61 C | 62 N | 62 CA ) -174.075 180.000 -5.925 1.069 100.000 0
( 66 CA | 66 C | 67 N | 67 CA ) -174.462 180.000 -5.538 0.934 100.000 0
( 105 CA | 105 C | 106 N | 106 CA ) 172.853 180.000 7.147 1.556 100.000 0
( 106 CA | 106 C | 107 N | 107 CA ) 170.892 180.000 9.108 2.527 100.000 0
( 107 CA | 107 C | 108 N | 108 CA ) 174.494 180.000 5.506 0.924 100.000 0
( 118 CA | 118 C | 119 N | 119 CA ) -172.187 180.000 -7.813 1.859 100.000 0
( 130 CA | 130 C | 131 N | 131 CA ) 165.381 180.000 14.619 6.510 100.000 0
( 131 CA | 131 C | 132 N | 132 CA ) -166.799 180.000 -13.201 5.309 100.000 0
( 140 CA | 140 C | 141 N | 141 CA ) -174.277 180.000 -5.723 0.998 100.000 0
( 147 CA | 147 C | 148 N | 148 CA ) 173.971 180.000 6.029 1.107 100.000 0
( 155 CA | 155 C | 156 N | 156 CA ) 173.994 180.000 6.006 1.099 100.000 0
( 164 CA | 164 C | 165 N | 165 CA ) 174.649 180.000 5.351 0.872 100.000 0
( 170 CA | 170 C | 171 N | 171 CA ) 174.899 180.000 5.101 0.793 100.000 0
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
Number of violations greater 5.000: 25
RMS deviation= 1.386
X-PLOR> evaluate ($rms_impropers=$result)
EVALUATE: symbol $RMS_IMPROPERS set to 1.38625 (real)
X-PLOR> evaluate ($v_impropers = $violations)
EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real)
X-PLOR>
X-PLOR> if ($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 9181
SELRPN> (not resname TIP* and not resname ANI)
SELRPN: 2794 atoms have been selected out of 9181
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 274165 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =-6021.985 grad(E)=2.586 E(BOND)=91.971 E(ANGL)=285.497 |
| E(DIHE)=773.263 E(IMPR)=109.718 E(VDW )=-696.265 E(ELEC)=-6636.123 |
| E(HARM)=0.000 E(CDIH)=10.360 E(NCS )=0.000 E(NOE )=39.593 |
| 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 |
-------------------------------------------------------------------------------
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 9181
ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_7.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= 9181 current= 0
HEAP: maximum use= 3500211 current use= 822672
X-PLOR: total CPU time= 1792.1000 s
X-PLOR: entry time at 11:31:37 4-Feb-06
X-PLOR: exit time at 12:01:31 4-Feb-06