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: 3-Mar-04 18:08:33
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_3.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.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/celegans5073/9valid/c192/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: 3-Mar-04 17:53:48 created by user:
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1385(MAXA= 36000) NBOND= 1392(MAXB= 36000)
NTHETA= 2526(MAXT= 36000) NGRP= 92(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
STRUcture> end
X-PLOR>topology @$solvent_topology end
ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened.
RTFRDR>remarks TOPH19.SOL
RTFRDR>remarks ==========
RTFRDR>remarks topology file for solvent molecules
RTFRDR>remarks water models available: TIP3P model
RTFRDR>
RTFRDR>set echo=false end
RTFRDR> end
X-PLOR>parameter @$par.1 @$par.2 end
ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened.
PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations
PARRDR>! and standard topology.
PARRDR>
PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01
PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00
PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01
PARRDR>remark Geometric energy function parameters for distance geometry and
PARRDR>remark simulated annealing.
PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg
PARRDR>remark Modifications: Mark A. Williams, UCL London
PARRDR>
PARRDR>set echo off message off end
PARRDR> end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>parameter
PARRDR> nbonds
NBDSET> nbxmod=5 atom cdiel shift
NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25
NBDSET> wmin=0.5
NBDSET> tolerance 0.5
NBDSET> end
PARRDR>end
X-PLOR>
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>coor @@$pdb.in.file.1
COOR>REMARK FILENAME="/u/lytle/celegans5073/9valid/c192/analyzed_input/analyzed_3."
COOR>REMARK Structure ACCEPTED
COOR>REMARK E-overall: 1072.49
COOR>REMARK E-NOE_restraints: 23.0268
COOR>REMARK E-CDIH_restraints: 0.242607
COOR>REMARK E-COUP_restraints: 0
COOR>REMARK E-SANI_restraints: 0
COOR>REMARK E-VEAN_restraints: 0
COOR>REMARK RMS-NOE_restraints: 1.630641E-02
COOR>REMARK RMS-CDIH_restraints: 0.186899
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 8
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: 3-Mar-04 18:00:44 created by user:
COOR>ATOM 1 HA MET 1 1.391 0.208 -2.056 1.00 0.00
COOR>ATOM 2 CB MET 1 3.145 1.091 -1.198 1.00 0.00
X-PLOR>
X-PLOR>vector do (refx = x) (all)
X-PLOR>vector do (refy = y) (all)
X-PLOR>vector do (refz = z) (all)
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>vector do (segid = "PROT") (segid " ")
X-PLOR>@SOLVENT:generate_water.inp
X-PLOR>!$Revision: 2.2 $
X-PLOR>!$Date: 2002/07/23 16:19:27 $
X-PLOR>!$RCSfile: generate_water.cns,v $
X-PLOR>
X-PLOR>! generate_water.inp
X-PLOR>! soaks a protein structure in a layer of water
X-PLOR>! can be applied iteratively (using dyncount > 1)
X-PLOR>!
X-PLOR>! ************************************
X-PLOR>! * Authors and copyright: *
X-PLOR>! * Michael Nilges, Jens Linge, EMBL *
X-PLOR>! * No warranty implied or expressed *
X-PLOR>! * All rights reserved *
X-PLOR>! ************************************
X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK
X-PLOR>
X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box
X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms)
X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms)
X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule
X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1)
X-PLOR>
X-PLOR>eval ($water = "WAT" + encode($dyncount))
X-PLOR>
X-PLOR>!--------------------------------------------------
X-PLOR>! read in the same box of water several times, and move it around
X-PLOR>! so as to cover all the space around the site of interest.
X-PLOR>! take into account box offset
X-PLOR>
X-PLOR>vector show max (x) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 13.974000
X-PLOR>evaluate ($xmax = $result)
X-PLOR>vector show min (x) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -13.871000
X-PLOR>evaluate ($xmin = $result)
X-PLOR>
X-PLOR>vector show max (y) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 3.757000
X-PLOR>evaluate ($ymax = $result)
X-PLOR>vector show min (y) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -42.793000
X-PLOR>evaluate ($ymin = $result)
X-PLOR>
X-PLOR>vector show max (z) ((not resn tip3) and not resn ani)
VECTOR: maximum of selected elements = 8.600000
X-PLOR>evaluate ($zmax = $result)
X-PLOR>vector show min (z) ((not resn tip3) and not resn ani)
VECTOR: minimum of selected elements = -25.217000
X-PLOR>evaluate ($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= 2033(MAXA= 36000) NBOND= 1824(MAXB= 36000)
NTHETA= 2742(MAXT= 36000) NGRP= 308(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1454(MAXA= 36000) NBOND= 1438(MAXB= 36000)
NTHETA= 2549(MAXT= 36000) NGRP= 115(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2102(MAXA= 36000) NBOND= 1870(MAXB= 36000)
NTHETA= 2765(MAXT= 36000) NGRP= 331(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1601(MAXA= 36000) NBOND= 1536(MAXB= 36000)
NTHETA= 2598(MAXT= 36000) NGRP= 164(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2249(MAXA= 36000) NBOND= 1968(MAXB= 36000)
NTHETA= 2814(MAXT= 36000) NGRP= 380(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1619(MAXA= 36000) NBOND= 1548(MAXB= 36000)
NTHETA= 2604(MAXT= 36000) NGRP= 170(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2267(MAXA= 36000) NBOND= 1980(MAXB= 36000)
NTHETA= 2820(MAXT= 36000) NGRP= 386(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1766(MAXA= 36000) NBOND= 1646(MAXB= 36000)
NTHETA= 2653(MAXT= 36000) NGRP= 219(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2414(MAXA= 36000) NBOND= 2078(MAXB= 36000)
NTHETA= 2869(MAXT= 36000) NGRP= 435(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1964(MAXA= 36000) NBOND= 1778(MAXB= 36000)
NTHETA= 2719(MAXT= 36000) NGRP= 285(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2612(MAXA= 36000) NBOND= 2210(MAXB= 36000)
NTHETA= 2935(MAXT= 36000) NGRP= 501(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2141(MAXA= 36000) NBOND= 1896(MAXB= 36000)
NTHETA= 2778(MAXT= 36000) NGRP= 344(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2789(MAXA= 36000) NBOND= 2328(MAXB= 36000)
NTHETA= 2994(MAXT= 36000) NGRP= 560(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2201(MAXA= 36000) NBOND= 1936(MAXB= 36000)
NTHETA= 2798(MAXT= 36000) NGRP= 364(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2849(MAXA= 36000) NBOND= 2368(MAXB= 36000)
NTHETA= 3014(MAXT= 36000) NGRP= 580(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2375(MAXA= 36000) NBOND= 2052(MAXB= 36000)
NTHETA= 2856(MAXT= 36000) NGRP= 422(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3023(MAXA= 36000) NBOND= 2484(MAXB= 36000)
NTHETA= 3072(MAXT= 36000) NGRP= 638(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2447(MAXA= 36000) NBOND= 2100(MAXB= 36000)
NTHETA= 2880(MAXT= 36000) NGRP= 446(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3095(MAXA= 36000) NBOND= 2532(MAXB= 36000)
NTHETA= 3096(MAXT= 36000) NGRP= 662(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2447(MAXA= 36000) NBOND= 2100(MAXB= 36000)
NTHETA= 2880(MAXT= 36000) NGRP= 446(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3095(MAXA= 36000) NBOND= 2532(MAXB= 36000)
NTHETA= 3096(MAXT= 36000) NGRP= 662(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2447(MAXA= 36000) NBOND= 2100(MAXB= 36000)
NTHETA= 2880(MAXT= 36000) NGRP= 446(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3095(MAXA= 36000) NBOND= 2532(MAXB= 36000)
NTHETA= 3096(MAXT= 36000) NGRP= 662(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2447(MAXA= 36000) NBOND= 2100(MAXB= 36000)
NTHETA= 2880(MAXT= 36000) NGRP= 446(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3095(MAXA= 36000) NBOND= 2532(MAXB= 36000)
NTHETA= 3096(MAXT= 36000) NGRP= 662(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2522(MAXA= 36000) NBOND= 2150(MAXB= 36000)
NTHETA= 2905(MAXT= 36000) NGRP= 471(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3170(MAXA= 36000) NBOND= 2582(MAXB= 36000)
NTHETA= 3121(MAXT= 36000) NGRP= 687(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2711(MAXA= 36000) NBOND= 2276(MAXB= 36000)
NTHETA= 2968(MAXT= 36000) NGRP= 534(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3359(MAXA= 36000) NBOND= 2708(MAXB= 36000)
NTHETA= 3184(MAXT= 36000) NGRP= 750(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2759(MAXA= 36000) NBOND= 2308(MAXB= 36000)
NTHETA= 2984(MAXT= 36000) NGRP= 550(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3407(MAXA= 36000) NBOND= 2740(MAXB= 36000)
NTHETA= 3200(MAXT= 36000) NGRP= 766(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2948(MAXA= 36000) NBOND= 2434(MAXB= 36000)
NTHETA= 3047(MAXT= 36000) NGRP= 613(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3596(MAXA= 36000) NBOND= 2866(MAXB= 36000)
NTHETA= 3263(MAXT= 36000) NGRP= 829(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2987(MAXA= 36000) NBOND= 2460(MAXB= 36000)
NTHETA= 3060(MAXT= 36000) NGRP= 626(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3635(MAXA= 36000) NBOND= 2892(MAXB= 36000)
NTHETA= 3276(MAXT= 36000) NGRP= 842(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3173(MAXA= 36000) NBOND= 2584(MAXB= 36000)
NTHETA= 3122(MAXT= 36000) NGRP= 688(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3821(MAXA= 36000) NBOND= 3016(MAXB= 36000)
NTHETA= 3338(MAXT= 36000) NGRP= 904(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3296(MAXA= 36000) NBOND= 2666(MAXB= 36000)
NTHETA= 3163(MAXT= 36000) NGRP= 729(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3944(MAXA= 36000) NBOND= 3098(MAXB= 36000)
NTHETA= 3379(MAXT= 36000) NGRP= 945(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3500(MAXA= 36000) NBOND= 2802(MAXB= 36000)
NTHETA= 3231(MAXT= 36000) NGRP= 797(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4148(MAXA= 36000) NBOND= 3234(MAXB= 36000)
NTHETA= 3447(MAXT= 36000) NGRP= 1013(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3674(MAXA= 36000) NBOND= 2918(MAXB= 36000)
NTHETA= 3289(MAXT= 36000) NGRP= 855(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4322(MAXA= 36000) NBOND= 3350(MAXB= 36000)
NTHETA= 3505(MAXT= 36000) NGRP= 1071(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3674(MAXA= 36000) NBOND= 2918(MAXB= 36000)
NTHETA= 3289(MAXT= 36000) NGRP= 855(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4322(MAXA= 36000) NBOND= 3350(MAXB= 36000)
NTHETA= 3505(MAXT= 36000) NGRP= 1071(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3770(MAXA= 36000) NBOND= 2982(MAXB= 36000)
NTHETA= 3321(MAXT= 36000) NGRP= 887(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4418(MAXA= 36000) NBOND= 3414(MAXB= 36000)
NTHETA= 3537(MAXT= 36000) NGRP= 1103(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3782(MAXA= 36000) NBOND= 2990(MAXB= 36000)
NTHETA= 3325(MAXT= 36000) NGRP= 891(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4430(MAXA= 36000) NBOND= 3422(MAXB= 36000)
NTHETA= 3541(MAXT= 36000) NGRP= 1107(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3782(MAXA= 36000) NBOND= 2990(MAXB= 36000)
NTHETA= 3325(MAXT= 36000) NGRP= 891(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4430(MAXA= 36000) NBOND= 3422(MAXB= 36000)
NTHETA= 3541(MAXT= 36000) NGRP= 1107(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3809(MAXA= 36000) NBOND= 3008(MAXB= 36000)
NTHETA= 3334(MAXT= 36000) NGRP= 900(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4457(MAXA= 36000) NBOND= 3440(MAXB= 36000)
NTHETA= 3550(MAXT= 36000) NGRP= 1116(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3812(MAXA= 36000) NBOND= 3010(MAXB= 36000)
NTHETA= 3335(MAXT= 36000) NGRP= 901(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4460(MAXA= 36000) NBOND= 3442(MAXB= 36000)
NTHETA= 3551(MAXT= 36000) NGRP= 1117(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 3863(MAXA= 36000) NBOND= 3044(MAXB= 36000)
NTHETA= 3352(MAXT= 36000) NGRP= 918(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4511(MAXA= 36000) NBOND= 3476(MAXB= 36000)
NTHETA= 3568(MAXT= 36000) NGRP= 1134(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4001(MAXA= 36000) NBOND= 3136(MAXB= 36000)
NTHETA= 3398(MAXT= 36000) NGRP= 964(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4649(MAXA= 36000) NBOND= 3568(MAXB= 36000)
NTHETA= 3614(MAXT= 36000) NGRP= 1180(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4040(MAXA= 36000) NBOND= 3162(MAXB= 36000)
NTHETA= 3411(MAXT= 36000) NGRP= 977(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4688(MAXA= 36000) NBOND= 3594(MAXB= 36000)
NTHETA= 3627(MAXT= 36000) NGRP= 1193(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4049(MAXA= 36000) NBOND= 3168(MAXB= 36000)
NTHETA= 3414(MAXT= 36000) NGRP= 980(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4697(MAXA= 36000) NBOND= 3600(MAXB= 36000)
NTHETA= 3630(MAXT= 36000) NGRP= 1196(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4109(MAXA= 36000) NBOND= 3208(MAXB= 36000)
NTHETA= 3434(MAXT= 36000) NGRP= 1000(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4757(MAXA= 36000) NBOND= 3640(MAXB= 36000)
NTHETA= 3650(MAXT= 36000) NGRP= 1216(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4127(MAXA= 36000) NBOND= 3220(MAXB= 36000)
NTHETA= 3440(MAXT= 36000) NGRP= 1006(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4775(MAXA= 36000) NBOND= 3652(MAXB= 36000)
NTHETA= 3656(MAXT= 36000) NGRP= 1222(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4127(MAXA= 36000) NBOND= 3220(MAXB= 36000)
NTHETA= 3440(MAXT= 36000) NGRP= 1006(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4775(MAXA= 36000) NBOND= 3652(MAXB= 36000)
NTHETA= 3656(MAXT= 36000) NGRP= 1222(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4127(MAXA= 36000) NBOND= 3220(MAXB= 36000)
NTHETA= 3440(MAXT= 36000) NGRP= 1006(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
SEGMNT: sequence read from coordinate file
SEGMNT: 216 residues were inserted into segment " "
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4775(MAXA= 36000) NBOND= 3652(MAXB= 36000)
NTHETA= 3656(MAXT= 36000) NGRP= 1222(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4127(MAXA= 36000) NBOND= 3220(MAXB= 36000)
NTHETA= 3440(MAXT= 36000) NGRP= 1006(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
VECTOR: minimum of selected elements = 1386.000000
SCRATC-warning: STORe selections erased.
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 4127(MAXA= 36000) NBOND= 3220(MAXB= 36000)
NTHETA= 3440(MAXT= 36000) NGRP= 1006(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
X-PLOR>vector do (segid = " ") (segid "PROT")
SELRPN: 1385 atoms have been selected out of 4127
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/celegans5073/9valid/c192/input/1xxx_noe.tbl opened.
NOE>! Converted from 1xxx.noe (AQUA version 3.2)
NOE>
NOE>assign (resid 84 and name HA ) (resid 84 and name HB ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 14 and name HA ) (resid 14 and name HB ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 62 and name HA ) (resid 62 and name HB ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HA ) (resid 57 and name HA ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.080
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 2 and name HA ) (resid 3 and name HB# ) 0.000 0.000 5.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HA ) (resid 23 and name HA ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.770
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HA ) (resid 6 and name HN ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HB ) (resid 12 and name HN ) 0.000 0.000 2.900
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 13 and name HN ) (resid 13 and name HA ) 0.000 0.000 2.800
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 14 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.210
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.680
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 21 and name HA ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 2.800
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HA ) (resid 26 and name HN ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 24 and name HA ) 0.000 0.000 5.000
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HA ) (resid 27 and name HN ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.040
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HA ) (resid 33 and name HB2 ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.110
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 40 and name HA2 ) (resid 41 and name HN ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 40 and name HA1 ) (resid 41 and name HN ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 42 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 44 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HA ) (resid 46 and name HB1 ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HA ) (resid 46 and name HB2 ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HN ) (resid 48 and name HB ) 0.000 0.000 3.110
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HA ) (resid 80 and name HN ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HA ) (resid 50 and name HB2 ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HA ) (resid 50 and name HB1 ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HN ) (resid 51 and name HB2 ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 55 and name HN ) (resid 55 and name HA ) 0.000 0.000 2.680
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 56 and name HN ) (resid 56 and name HA ) 0.000 0.000 2.900
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HA ) (resid 59 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.080
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 59 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 59 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 59 and name HA1 ) (resid 60 and name HB# ) 0.000 0.000 5.660
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 59 and name HA2 ) (resid 60 and name HB# ) 0.000 0.000 5.660
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 61 and name HN ) (resid 61 and name HB2 ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 62 and name HB ) (resid 63 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HA ) (resid 64 and name HA1 ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HA ) (resid 64 and name HA2 ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HN ) (resid 64 and name HA2 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HB2 ) (resid 72 and name HN ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.110
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 73 and name HN ) (resid 73 and name HB ) 0.000 0.000 3.080
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HA ) (resid 75 and name HA ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.800
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.300
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.080
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HB ) (resid 10 and name HN ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HN ) (resid 80 and name HA ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 81 and name HA ) (resid 82 and name HB ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.770
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 85 and name HN ) (resid 86 and name HA# ) 0.000 0.000 5.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HN ) (resid 52 and name HB1 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HB1 ) (resid 53 and name HN ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HB2 ) (resid 53 and name HN ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HB1 ) (resid 35 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HB2 ) (resid 71 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 30 and name HA ) (resid 33 and name HB1 ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 3.520
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HN ) (resid 68 and name HB1 ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HB ) (resid 5 and name HA ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HA ) (resid 8 and name HB1 ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HA ) (resid 8 and name HB2 ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 44 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 73 and name HA ) (resid 77 and name HB# ) 0.000 0.000 5.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HN ) (resid 57 and name HA ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HA ) (resid 50 and name HG ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 61 and name HA ) (resid 61 and name HG ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HA ) (resid 26 and name HG2 ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HA ) (resid 3 and name HG2 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HA ) (resid 58 and name HE1 ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HB2 ) (resid 73 and name HB ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HG ) (resid 73 and name HB ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 68 and name HB2 ) 0.000 0.000 7.040
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 68 and name HB2 ) 0.000 0.000 7.640
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 68 and name HB1 ) 0.000 0.000 7.040
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HN ) (resid 68 and name HG ) 0.000 0.000 3.110
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HA ) (resid 68 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HA ) (resid 68 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HA ) (resid 3 and name HG1 ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG1 ) (resid 4 and name HN ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HB ) (resid 21 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 4 and name HB ) (resid 21 and name HD# ) 0.000 0.000 6.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB2 ) (resid 7 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB1 ) (resid 7 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HB ) (resid 18 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HB ) (resid 18 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG12 ) (resid 22 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG11 ) (resid 22 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 15 and name HB# ) (resid 16 and name HD# ) 0.000 0.000 8.500
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HA ) (resid 17 and name HD1 ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HA ) (resid 17 and name HD2 ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HD# ) (resid 17 and name HD1 ) 0.000 0.000 7.560
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HN ) (resid 17 and name HD1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HN ) (resid 17 and name HD2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 18 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 19 and name HN ) (resid 19 and name HG1 ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 19 and name HN ) (resid 19 and name HG2 ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HA ) (resid 20 and name HD2 ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HN ) (resid 20 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 21 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HN ) (resid 20 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HA ) (resid 20 and name HD1 ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HD1 ) (resid 21 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 21 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 21 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 21 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 21 and name HG# ) (resid 22 and name HN ) 0.000 0.000 5.790
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HA ) (resid 23 and name HD2 ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HA ) (resid 23 and name HD1 ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HD# ) (resid 23 and name HD2 ) 0.000 0.000 6.590
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HD# ) (resid 23 and name HD1 ) 0.000 0.000 6.590
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HG1 ) (resid 26 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HG2 ) (resid 26 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 24 and name HA ) 0.000 0.000 6.960
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG2 ) (resid 31 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG2 ) (resid 27 and name HN ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HN ) (resid 26 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG1 ) (resid 31 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG1 ) (resid 27 and name HN ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HA ) (resid 26 and name HG1 ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 28 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 32 and name HE1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 32 and name HE2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HA ) (resid 33 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 33 and name HG# ) (resid 34 and name HA ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 33 and name HD2 ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HN ) (resid 33 and name HD2 ) 0.000 0.000 5.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HA ) (resid 34 and name HD2 ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HA ) (resid 34 and name HD1 ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 34 and name HG2 ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 34 and name HG1 ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HG1 ) 0.000 0.000 7.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HG2 ) 0.000 0.000 7.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 35 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 35 and name HG ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG2 ) (resid 42 and name HA ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG1 ) (resid 42 and name HA ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB2 ) (resid 42 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HG ) (resid 38 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HG ) (resid 38 and name HA ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG2 ) (resid 82 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG2 ) (resid 47 and name HN ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HA ) (resid 47 and name HD1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HA ) (resid 47 and name HD2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 47 and name HG2 ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HG2 ) (resid 50 and name HN ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 49 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 77 and name HD# ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 50 and name HG ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 51 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 77 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 77 and name HB# ) 0.000 0.000 5.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 56 and name HG2 ) (resid 57 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 56 and name HG1 ) (resid 57 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 57 and name HA ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 57 and name HB1 ) 0.000 0.000 7.470
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HG ) (resid 58 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HA ) (resid 58 and name HE2 ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE2 ) 0.000 0.000 6.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE2 ) 0.000 0.000 6.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HE1 ) (resid 77 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HE2 ) (resid 77 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.510
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HA ) (resid 58 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HG1 ) (resid 77 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HA ) (resid 58 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HG2 ) (resid 77 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HG ) (resid 59 and name HA1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HG ) (resid 59 and name HA2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 60 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 60 and name HG1 ) (resid 61 and name HN ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 60 and name HG2 ) (resid 61 and name HN ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 61 and name HN ) (resid 61 and name HG ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HB# ) (resid 64 and name HA1 ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HB# ) (resid 64 and name HA2 ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD21 ) (resid 65 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB2 ) (resid 78 and name HB# ) 0.000 0.000 6.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 66 and name HN ) (resid 66 and name HG2 ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HN ) (resid 66 and name HG1 ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HA ) (resid 69 and name HD# ) 0.000 0.000 6.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 69 and name HN ) (resid 69 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 66 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HG ) (resid 72 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HA ) (resid 71 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 71 and name HG ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 73 and name HA ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 73 and name HB ) 0.000 0.000 6.670
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HB1 ) (resid 73 and name HB ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HG2 ) (resid 75 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HG1 ) (resid 75 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HN ) (resid 57 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.640
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 78 and name HG1 ) (resid 79 and name HN ) 0.000 0.000 5.310
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB1 ) 0.000 0.000 6.410
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB1 ) 0.000 0.000 6.410
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 69 and name HA ) 0.000 0.000 6.390
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 79 and name HA ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD2 ) (resid 48 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB2 ) (resid 71 and name HG ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HN ) (resid 33 and name HD1 ) 0.000 0.000 5.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HD1 ) (resid 22 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HD2 ) (resid 22 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB1 ) (resid 71 and name HG ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 33 and name HD1 ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 34 and name HE1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HA ) (resid 66 and name HG2 ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HA ) (resid 66 and name HG1 ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB1 ) (resid 42 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB1 ) (resid 78 and name HB# ) 0.000 0.000 6.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB2 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HB2 ) (resid 78 and name HA ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HB1 ) (resid 78 and name HA ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 73 and name HA ) (resid 77 and name HE# ) 0.000 0.000 7.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG1 ) (resid 43 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG2 ) (resid 43 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 51 and name HE# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 80 and name HB1 ) 0.000 0.000 7.400
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HG2 ) (resid 59 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HG1 ) (resid 59 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 60 and name HA ) (resid 61 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HB ) (resid 22 and name HN ) 0.000 0.000 5.000
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HA ) (resid 9 and name HD1# ) 0.000 0.000 4.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 35 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 5.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 35 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 5.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 37 and name HA ) (resid 37 and name HD2# ) 0.000 0.000 4.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 37 and name HA ) (resid 37 and name HD1# ) 0.000 0.000 4.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 57 and name HA ) (resid 57 and name HD1# ) 0.000 0.000 6.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 57 and name HA ) (resid 57 and name HD2# ) 0.000 0.000 6.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 61 and name HA ) (resid 61 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 71 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 5.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 71 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 5.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 68 and name HD1# ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 68 and name HD2# ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.850
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 5.850
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 7 and name HA ) (resid 7 and name HD2# ) 0.000 0.000 6.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 68 and name HN ) (resid 68 and name HD1# ) 0.000 0.000 4.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 68 and name HN ) (resid 68 and name HD2# ) 0.000 0.000 4.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 5.810
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.340
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG2# ) (resid 23 and name HA ) 0.000 0.000 5.290
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG1# ) (resid 23 and name HA ) 0.000 0.000 5.290
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG2# ) (resid 21 and name HD# ) 0.000 0.000 6.850
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD2# ) 0.000 0.000 6.120
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD1# ) 0.000 0.000 6.120
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD1# ) 0.000 0.000 6.120
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD2# ) 0.000 0.000 6.120
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 7 and name HA ) (resid 7 and name HD1# ) 0.000 0.000 6.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD2# ) (resid 8 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 7 and name HD1# ) 0.000 0.000 6.370
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD1# ) (resid 8 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG2# ) (resid 10 and name HN ) 0.000 0.000 4.700
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HD1# ) (resid 22 and name HE# ) 0.000 0.000 7.850
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HD1# ) (resid 22 and name HD# ) 0.000 0.000 8.670
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HD1# ) (resid 79 and name HN ) 0.000 0.000 5.630
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HD1# ) (resid 10 and name HN ) 0.000 0.000 6.400
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HD1# ) (resid 20 and name HN ) 0.000 0.000 6.430
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 5.070
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HG2# ) (resid 14 and name HN ) 0.000 0.000 4.670
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 5.260
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.030
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 9.180
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 9.180
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 13 and name HB# ) (resid 14 and name HB ) 0.000 0.000 6.250
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HG2# ) (resid 13 and name HB# ) 0.000 0.000 6.160
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 5.190
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG2# ) (resid 18 and name HG# ) 0.000 0.000 7.400
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG2# ) (resid 18 and name HB# ) 0.000 0.000 7.000
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB2 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB2 ) 0.000 0.000 8.970
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB1 ) 0.000 0.000 8.970
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG1# ) (resid 21 and name HD# ) 0.000 0.000 6.850
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG1 ) 0.000 0.000 9.650
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG2 ) 0.000 0.000 9.650
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HB# ) (resid 69 and name HB2 ) 0.000 0.000 4.730
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HB# ) (resid 68 and name HB2 ) 0.000 0.000 5.910
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 4 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.120
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 7.860
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 24 and name HB# ) (resid 26 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA1 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA1 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB2 ) 0.000 0.000 6.450
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD1# ) (resid 61 and name HA ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA2 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 28 and name HD1# ) 0.000 0.000 5.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD2# ) (resid 29 and name HN ) 0.000 0.000 6.470
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 22 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 8.080
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.220
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 36 and name HA ) (resid 41 and name HG2# ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG1# ) 0.000 0.000 7.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG2# ) 0.000 0.000 7.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG1# ) 0.000 0.000 7.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 37 and name HD1# ) (resid 38 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HD2# ) (resid 38 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HN ) (resid 37 and name HD2# ) 0.000 0.000 5.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 39 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 6.400
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 4.540
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 83 and name HA ) 0.000 0.000 5.350
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 5.750
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB2 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB2 ) 0.000 0.000 5.720
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 46 and name HA ) 0.000 0.000 5.750
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 5.810
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 5.810
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HA ) (resid 84 and name HG1# ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB1 ) 0.000 0.000 5.720
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 9.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 9.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG2 ) (resid 48 and name HD1# ) 0.000 0.000 6.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG1# ) 0.000 0.000 9.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG2# ) 0.000 0.000 8.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG2# ) 0.000 0.000 8.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG1# ) 0.000 0.000 9.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 8.310
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 8.310
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 48 and name HD1# ) (resid 81 and name HB# ) 0.000 0.000 5.880
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 32 and name HE1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 32 and name HE2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 6.470
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 48 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 48 and name HG2# ) (resid 61 and name HG ) 0.000 0.000 5.440
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.280
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HD1# ) (resid 82 and name HN ) 0.000 0.000 5.600
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HD1# ) (resid 81 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HD1# ) (resid 49 and name HN ) 0.000 0.000 5.720
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HG2# ) (resid 61 and name HN ) 0.000 0.000 5.880
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 79 and name HD1# ) 0.000 0.000 4.050
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA1 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD1# ) (resid 59 and name HN ) 0.000 0.000 6.000
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HN ) (resid 57 and name HD1# ) 0.000 0.000 5.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD1# ) (resid 58 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA1 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 57 and name HD2# ) 0.000 0.000 8.650
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD2# ) 0.000 0.000 6.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA2 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA2 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 60 and name HG1 ) (resid 62 and name HG2# ) 0.000 0.000 5.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 60 and name HG2 ) (resid 62 and name HG2# ) 0.000 0.000 5.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 60 and name HB# ) (resid 62 and name HG2# ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB2 ) 0.000 0.000 6.450
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB1 ) 0.000 0.000 6.450
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 61 and name HA ) (resid 61 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 61 and name HN ) (resid 61 and name HD1# ) 0.000 0.000 5.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 61 and name HN ) (resid 61 and name HD2# ) 0.000 0.000 5.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB1 ) (resid 65 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 63 and name HA ) (resid 65 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD22 ) (resid 65 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 5.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA2 ) 0.000 0.000 9.670
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA1 ) 0.000 0.000 9.670
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 79 and name HG2# ) (resid 81 and name HB# ) 0.000 0.000 6.660
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 50 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 6.470
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 79 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 5.540
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 79 and name HD1# ) (resid 80 and name HN ) 0.000 0.000 5.880
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 79 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.250
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HD1# ) (resid 81 and name HA ) 0.000 0.000 4.700
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 6.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 6.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 5.780
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB2 ) (resid 65 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 45 and name HA ) (resid 84 and name HG2# ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA2 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD2# ) 0.000 0.000 8.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG1# ) 0.000 0.000 7.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG1 ) (resid 48 and name HD1# ) 0.000 0.000 6.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 6.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG2# ) 0.000 0.000 7.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD2# ) 0.000 0.000 8.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB1 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 24 and name HB# ) (resid 69 and name HB1 ) 0.000 0.000 4.730
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD2# ) (resid 61 and name HA ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB1 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG1# ) (resid 24 and name HN ) 0.000 0.000 6.340
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD1 ) 0.000 0.000 5.940
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD2 ) 0.000 0.000 5.940
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HB# ) (resid 68 and name HB1 ) 0.000 0.000 5.910
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 57 and name HD2# ) 0.000 0.000 8.650
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 84 and name HG1# ) 0.000 0.000 5.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 5.190
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HA ) (resid 79 and name HD1# ) 0.000 0.000 6.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD2# ) 0.000 0.000 8.990
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD2# ) 0.000 0.000 8.990
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD2# ) 0.000 0.000 9.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD2# ) 0.000 0.000 9.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 80 and name HA ) (resid 81 and name HB# ) 0.000 0.000 5.940
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 79 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.160
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 8.660
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 8.660
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 10 and name HG2# ) (resid 80 and name HE1 ) 0.000 0.000 5.690
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HB1 ) (resid 25 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HB2 ) (resid 25 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HA ) (resid 25 and name HN ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.110
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HB1 ) (resid 81 and name HN ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HB2 ) (resid 81 and name HN ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 83 and name HA ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.900
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 24 and name HN ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HA ) (resid 24 and name HN ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HN ) (resid 4 and name HA ) 0.000 0.000 4.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 61 and name HN ) (resid 61 and name HB1 ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 21 and name HA ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HB2 ) (resid 7 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HB1 ) (resid 7 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 20 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.460
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 23 and name HA ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HN ) (resid 84 and name HB ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HN ) (resid 26 and name HB2 ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA1 ) (resid 26 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA2 ) (resid 26 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.110
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HN ) (resid 30 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HN ) (resid 22 and name HB1 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HN ) (resid 22 and name HB2 ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 87 and name HA# ) (resid 89 and name HN ) 0.000 0.000 5.540
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 75 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.740
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 2.800
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 21 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 21 and name HN ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.900
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 2.770
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 64 and name HA2 ) (resid 66 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HN ) (resid 52 and name HB2 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HN ) (resid 58 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HN ) (resid 64 and name HA1 ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 82 and name HN ) (resid 82 and name HB ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 2.900
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HA ) (resid 68 and name HN ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.110
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HA ) (resid 33 and name HN ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 3.110
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.480
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.050
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HN ) (resid 82 and name HA ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 85 and name HN ) (resid 85 and name HA ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HB ) (resid 85 and name HN ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.610
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 2 and name HN ) (resid 2 and name HB ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.270
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 2.800
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.960
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 61 and name HB1 ) (resid 62 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 62 and name HN ) (resid 62 and name HB ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 61 and name HB2 ) (resid 62 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HB ) (resid 41 and name HN ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 76 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.940
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.260
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 2.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 2.680
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HN ) (resid 80 and name HA ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 85 and name HA ) (resid 87 and name HN ) 0.000 0.000 3.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.080
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HB1 ) (resid 72 and name HN ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 9 and name HB ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 2.770
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.800
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HN ) (resid 78 and name HA ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 2.620
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.550
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HN ) (resid 21 and name HA ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HN ) (resid 32 and name HN ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HN ) (resid 31 and name HN ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 2.680
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.660
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HA ) (resid 82 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.510
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.540
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HN ) (resid 79 and name HA ) 0.000 0.000 4.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HN ) (resid 51 and name HB1 ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HB1 ) (resid 58 and name HN ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 64 and name HA1 ) (resid 66 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 69 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 72 and name HN ) (resid 73 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HB1 ) (resid 71 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 81 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 88 and name HB# ) (resid 90 and name HN ) 0.000 0.000 6.310
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 87 and name HA# ) (resid 90 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.830
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HN ) (resid 11 and name HB ) 0.000 0.000 3.300
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HN ) (resid 68 and name HB2 ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 17 and name HA ) 0.000 0.000 4.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 3.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HB# ) (resid 25 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HB ) (resid 81 and name HN ) 0.000 0.000 5.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 80 and name HN ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 78 and name HG2 ) (resid 79 and name HN ) 0.000 0.000 5.310
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG1 ) (resid 47 and name HN ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 47 and name HG1 ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 57 and name HN ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 57 and name HN ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HB# ) (resid 24 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 24 and name HN ) 0.000 0.000 7.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HN ) (resid 3 and name HG2 ) 0.000 0.000 5.000
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HB ) (resid 61 and name HN ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 19 and name HG2 ) (resid 20 and name HN ) 0.000 0.000 5.220
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HN ) (resid 48 and name HG12 ) 0.000 0.000 5.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HN ) (resid 48 and name HG11 ) 0.000 0.000 5.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 48 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD1 ) (resid 48 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 69 and name HD# ) (resid 70 and name HN ) 0.000 0.000 4.920
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HN ) (resid 26 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 89 and name HN ) (resid 89 and name HG# ) 0.000 0.000 5.540
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 6.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 89 and name HG# ) (resid 90 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 73 and name HN ) 0.000 0.000 7.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HD# ) (resid 71 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HD2 ) (resid 21 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 60 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.410
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 78 and name HN ) 0.000 0.000 5.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 5.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 52 and name HN ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HN ) (resid 29 and name HD21 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG1 ) (resid 82 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HN ) (resid 32 and name HE2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HD# ) (resid 33 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.480
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HD# ) (resid 67 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB1 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE21 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG1 ) (resid 41 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 88 and name HN ) (resid 88 and name HD21 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD22 ) (resid 65 and name HA ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HN ) (resid 29 and name HD22 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD22 ) (resid 64 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HG ) (resid 76 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 76 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 76 and name HN ) 0.000 0.000 7.640
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE21 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE22 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 53 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 57 and name HG ) (resid 59 and name HN ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HG ) (resid 58 and name HN ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 58 and name HN ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HG1 ) (resid 50 and name HN ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD21 ) (resid 89 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD22 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD22 ) (resid 83 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD22 ) (resid 89 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD21 ) (resid 83 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD22 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HN ) (resid 16 and name HE# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 21 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 21 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 24 and name HN ) 0.000 0.000 7.640
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD22 ) (resid 65 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD21 ) (resid 65 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 68 and name HN ) 0.000 0.000 7.640
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 68 and name HN ) 0.000 0.000 7.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.640
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 73 and name HN ) 0.000 0.000 7.640
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HE1 ) (resid 81 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HN ) (resid 5 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 88 and name HA ) (resid 88 and name HD21 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 88 and name HA ) (resid 88 and name HD22 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 88 and name HN ) (resid 88 and name HD22 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG2 ) (resid 4 and name HN ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 34 and name HE2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HN ) (resid 32 and name HE1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG2 ) (resid 41 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 61 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HG ) (resid 77 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 88 and name HN ) (resid 89 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 19 and name HG1 ) (resid 20 and name HN ) 0.000 0.000 5.220
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 78 and name HN ) (resid 78 and name HD2 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD21 ) (resid 64 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HN ) (resid 3 and name HG1 ) 0.000 0.000 5.000
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 78 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE21 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HG ) (resid 68 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HG ) (resid 69 and name HN ) 0.000 0.000 5.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 67 and name HG ) (resid 70 and name HN ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HN ) (resid 27 and name HG ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HG ) (resid 28 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HG ) (resid 30 and name HN ) 0.000 0.000 4.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.950
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 79 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 84 and name HG2# ) 0.000 0.000 5.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 57 and name HN ) (resid 57 and name HD2# ) 0.000 0.000 5.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 48 and name HG2# ) (resid 49 and name HN ) 0.000 0.000 4.920
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 2 and name HG2# ) (resid 3 and name HN ) 0.000 0.000 5.630
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.090
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 61 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 7 and name HD2# ) 0.000 0.000 6.370
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 48 and name HN ) (resid 48 and name HD1# ) 0.000 0.000 5.910
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG1# ) (resid 5 and name HN ) 0.000 0.000 5.810
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.910
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD2# ) (resid 63 and name HN ) 0.000 0.000 5.910
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 35 and name HD2# ) (resid 36 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HG2# ) (resid 13 and name HN ) 0.000 0.000 4.950
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 46 and name HN ) 0.000 0.000 5.440
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 5.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 60 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD1# ) (resid 29 and name HN ) 0.000 0.000 6.470
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HB# ) (resid 69 and name HN ) 0.000 0.000 5.130
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 5.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 5.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.690
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.090
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 39 and name HN ) (resid 39 and name HG1# ) 0.000 0.000 4.880
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 11 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.470
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 85 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 4.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 37 and name HN ) (resid 37 and name HD1# ) 0.000 0.000 5.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 5.350
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 42 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 6.250
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG1# ) 0.000 0.000 9.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 4.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 39 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD21 ) 0.000 0.000 9.620
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 13 and name HB# ) (resid 88 and name HD21 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD22 ) 0.000 0.000 9.620
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD21 ) (resid 65 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD1# ) 0.000 0.000 6.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD2# ) 0.000 0.000 6.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD1# ) 0.000 0.000 6.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 14 and name HN ) (resid 14 and name HG2# ) 0.000 0.000 4.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.300
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 11 and name HN ) (resid 11 and name HG2# ) 0.000 0.000 4.920
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 11 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 85 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HG1# ) (resid 40 and name HN ) 0.000 0.000 6.400
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 72 and name HN ) (resid 73 and name HG1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 72 and name HN ) (resid 73 and name HG2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD2# ) (resid 59 and name HN ) 0.000 0.000 6.000
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD2# ) (resid 58 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 9 and name HD1# ) 0.000 0.000 6.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 28 and name HD2# ) 0.000 0.000 5.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 6.220
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG1# ) 0.000 0.000 9.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD21 ) (resid 13 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD22 ) (resid 13 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 35 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 51 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 70 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 80 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 10 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.090
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 13 and name HB# ) (resid 88 and name HD22 ) 0.000 0.000 6.530
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 5.010
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 69 and name HA ) 0.000 0.000 6.770
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 74 and name HA ) 0.000 0.000 7.110
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 73 and name HB ) 0.000 0.000 6.960
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 68 and name HB1 ) 0.000 0.000 7.640
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 6 and name HN ) 0.000 0.000 7.080
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 75 and name HN ) 0.000 0.000 7.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 69 and name HN ) 0.000 0.000 7.320
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 15 and name HN ) (resid 16 and name HD# ) 0.000 0.000 6.780
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.480
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 24 and name HA ) 0.000 0.000 6.390
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 74 and name HA ) 0.000 0.000 6.610
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HD# ) (resid 17 and name HD2 ) 0.000 0.000 7.560
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 16 and name HD# ) (resid 18 and name HG# ) 0.000 0.000 8.500
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 16 and name HD# ) (resid 18 and name HB# ) 0.000 0.000 8.500
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 16 and name HE# ) (resid 18 and name HG# ) 0.000 0.000 8.500
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HA ) (resid 22 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HA ) 0.000 0.000 7.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB2 ) (resid 22 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB1 ) (resid 22 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HD1 ) 0.000 0.000 7.140
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB2 ) (resid 22 and name HE# ) 0.000 0.000 6.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB1 ) (resid 22 and name HE# ) 0.000 0.000 6.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 80 and name HB2 ) 0.000 0.000 7.000
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 80 and name HB1 ) 0.000 0.000 7.000
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 57 and name HB2 ) 0.000 0.000 7.470
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 80 and name HB2 ) 0.000 0.000 7.400
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 57 and name HA ) 0.000 0.000 7.440
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 73 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.680
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HA ) (resid 77 and name HE# ) 0.000 0.000 6.520
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 7.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 6.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 6.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 80 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB1 ) (resid 80 and name HE1 ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 3.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB2 ) (resid 80 and name HE1 ) 0.000 0.000 5.130
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 11 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 5.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HD2 ) 0.000 0.000 7.140
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 7.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.080
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 53 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 75 and name HN ) 0.000 0.000 7.420
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 55 and name HA ) 0.000 0.000 7.620
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 51 and name HE# ) 0.000 0.000 7.620
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 14 and name HG2# ) (resid 16 and name HD# ) 0.000 0.000 8.650
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 57 and name HD1# ) 0.000 0.000 8.650
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 57 and name HD1# ) 0.000 0.000 8.650
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 14 and name HG2# ) (resid 16 and name HE# ) 0.000 0.000 8.650
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 8.080
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 24 and name HB# ) 0.000 0.000 6.990
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 3 and name HN ) (resid 3 and name HG# ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 3 and name HA ) (resid 3 and name HG# ) 0.000 0.000 3.120
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.970
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 3 and name HB# ) (resid 4 and name HG# ) 0.000 0.000 7.660
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG# ) (resid 4 and name HN ) 0.000 0.000 4.550
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG# ) (resid 4 and name HG# ) 0.000 0.000 7.230
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG# ) (resid 5 and name HD# ) 0.000 0.000 8.520
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG# ) (resid 5 and name HE# ) 0.000 0.000 7.830
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.140
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 3 and name HG# ) (resid 25 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HA ) (resid 23 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 5.090
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 5 and name HA ) 0.000 0.000 8.090
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 6 and name HN ) 0.000 0.000 8.090
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 21 and name HA ) 0.000 0.000 7.060
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 21 and name HB# ) 0.000 0.000 7.150
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB2 ) 0.000 0.000 8.970
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB1 ) 0.000 0.000 8.970
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 21 and name HG# ) 0.000 0.000 7.380
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 21 and name HD# ) 0.000 0.000 6.360
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 22 and name HN ) 0.000 0.000 7.030
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 22 and name HA ) 0.000 0.000 8.090
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.810
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 23 and name HB# ) 0.000 0.000 8.500
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 23 and name HG# ) 0.000 0.000 8.040
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG2 ) 0.000 0.000 9.650
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG1 ) 0.000 0.000 9.650
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 23 and name HD# ) 0.000 0.000 8.970
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 4 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.850
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 22 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 5 and name HA ) (resid 7 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB# ) (resid 6 and name HN ) 0.000 0.000 4.180
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB# ) (resid 7 and name HG ) 0.000 0.000 5.300
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 5 and name HB# ) (resid 7 and name HD# ) 0.000 0.000 5.340
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 7 and name HD# ) 0.000 0.000 10.240
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 68 and name HB# ) 0.000 0.000 7.330
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 68 and name HD# ) 0.000 0.000 8.690
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 73 and name HG# ) 0.000 0.000 8.620
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 5 and name HD# ) (resid 75 and name HB# ) 0.000 0.000 8.520
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 68 and name HB# ) 0.000 0.000 6.760
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 68 and name HD# ) 0.000 0.000 9.180
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 73 and name HG# ) 0.000 0.000 10.220
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 5 and name HE# ) (resid 74 and name HD# ) 0.000 0.000 8.510
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.710
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 6 and name HN ) (resid 7 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 6 and name HA ) (resid 7 and name HB# ) 0.000 0.000 5.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 6 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HB# ) (resid 76 and name HN ) 0.000 0.000 6.350
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HB# ) (resid 76 and name HA# ) 0.000 0.000 6.320
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 7 and name HN ) (resid 21 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 7 and name HA ) (resid 8 and name HB# ) 0.000 0.000 4.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.650
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.280
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 7 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 8.510
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 8 and name HN ) 0.000 0.000 5.660
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 21 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 22 and name HN ) 0.000 0.000 7.540
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 22 and name HA ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 8.900
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.230
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 76 and name HN ) 0.000 0.000 6.920
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.180
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 77 and name HB# ) 0.000 0.000 8.260
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 78 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 7 and name HD# ) (resid 78 and name HA ) 0.000 0.000 7.970
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.030
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 9 and name HG1# ) 0.000 0.000 6.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 17 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG1# ) (resid 10 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG1# ) (resid 18 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.220
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG1# ) (resid 20 and name HB# ) 0.000 0.000 6.470
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HG1# ) (resid 20 and name HG# ) 0.000 0.000 5.980
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB# ) 0.000 0.000 6.220
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 10 and name HN ) (resid 80 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD# ) 0.000 0.000 5.740
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 11 and name HB ) (resid 39 and name HG# ) 0.000 0.000 6.850
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 11 and name HG2# ) (resid 39 and name HG# ) 0.000 0.000 7.100
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 12 and name HN ) (resid 12 and name HD2# ) 0.000 0.000 6.370
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 12 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 3.940
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 7.240
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 9.180
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 9.180
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD2# ) (resid 82 and name HA ) 0.000 0.000 6.370
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD2# ) (resid 82 and name HB ) 0.000 0.000 6.370
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD2# ) (resid 82 and name HG# ) 0.000 0.000 7.560
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG2# ) 0.000 0.000 9.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG2# ) 0.000 0.000 9.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD2# ) (resid 83 and name HB# ) 0.000 0.000 6.310
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB2 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB1 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD2# ) (resid 88 and name HD2# ) 0.000 0.000 6.310
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD21 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD21 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 13 and name HN ) (resid 82 and name HG# ) 0.000 0.000 8.090
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 13 and name HA ) (resid 88 and name HD2# ) 0.000 0.000 6.370
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 16 and name HA ) (resid 17 and name HB# ) 0.000 0.000 5.390
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 16 and name HA ) (resid 17 and name HD# ) 0.000 0.000 3.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 16 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 4.330
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 16 and name HD# ) (resid 17 and name HD# ) 0.000 0.000 7.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 18 and name HA ) (resid 19 and name HG# ) 0.000 0.000 5.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 18 and name HB# ) (resid 20 and name HG# ) 0.000 0.000 7.260
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 18 and name HG# ) (resid 20 and name HG# ) 0.000 0.000 7.260
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.680
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 19 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 19 and name HN ) (resid 20 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.720
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 19 and name HB# ) (resid 21 and name HN ) 0.000 0.000 5.790
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HN ) (resid 20 and name HB# ) 0.000 0.000 3.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HN ) (resid 20 and name HD# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HA ) (resid 20 and name HD# ) 0.000 0.000 4.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.690
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB# ) (resid 22 and name HN ) 0.000 0.000 6.040
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.090
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 6.350
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HD# ) (resid 21 and name HN ) 0.000 0.000 5.180
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 20 and name HD# ) (resid 22 and name HE# ) 0.000 0.000 7.250
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 4.190
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 22 and name HN ) (resid 22 and name HB# ) 0.000 0.000 3.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HA ) (resid 23 and name HG# ) 0.000 0.000 5.260
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HA ) (resid 23 and name HD# ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB# ) (resid 23 and name HD# ) 0.000 0.000 4.810
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.750
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 22 and name HD# ) (resid 23 and name HD# ) 0.000 0.000 6.450
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 7.600
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 8.930
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 7.250
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 6.800
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 34 and name HE# ) 0.000 0.000 8.510
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 22 and name HE# ) (resid 35 and name HD# ) 0.000 0.000 9.330
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 23 and name HB# ) (resid 25 and name HN ) 0.000 0.000 3.760
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.000
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.290
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 23 and name HD# ) (resid 26 and name HB# ) 0.000 0.000 5.860
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 24 and name HN ) (resid 25 and name HA# ) 0.000 0.000 5.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 24 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 24 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 24 and name HA ) (resid 68 and name HB# ) 0.000 0.000 4.940
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 24 and name HA ) (resid 68 and name HD# ) 0.000 0.000 7.480
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 24 and name HA ) (resid 69 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 24 and name HB# ) (resid 68 and name HB# ) 0.000 0.000 5.600
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 24 and name HB# ) (resid 69 and name HB# ) 0.000 0.000 4.400
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 25 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 25 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA# ) (resid 67 and name HA ) 0.000 0.000 5.480
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA# ) (resid 67 and name HB# ) 0.000 0.000 4.880
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA# ) (resid 68 and name HN ) 0.000 0.000 5.300
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 25 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.230
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HN ) (resid 26 and name HB# ) 0.000 0.000 3.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 26 and name HN ) (resid 26 and name HG# ) 0.000 0.000 5.120
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 26 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 26 and name HN ) (resid 68 and name HD# ) 0.000 0.000 7.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.680
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HB# ) (resid 68 and name HG ) 0.000 0.000 6.040
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.690
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG# ) (resid 27 and name HN ) 0.000 0.000 4.480
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG# ) (resid 31 and name HN ) 0.000 0.000 5.260
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 7.240
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.490
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 27 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 27 and name HA ) (resid 64 and name HA# ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.490
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.680
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB# ) (resid 29 and name HB# ) 0.000 0.000 7.260
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.830
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 6.320
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 27 and name HB# ) (resid 65 and name HA ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 2.950
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 28 and name HD# ) 0.000 0.000 5.080
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 28 and name HN ) (resid 64 and name HA# ) 0.000 0.000 4.740
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.240
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.000
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 28 and name HB# ) (resid 30 and name HN ) 0.000 0.000 5.510
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 4.530
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HG ) (resid 64 and name HA# ) 0.000 0.000 5.760
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HG ) (resid 71 and name HD# ) 0.000 0.000 6.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 6.190
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 31 and name HN ) 0.000 0.000 7.910
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.850
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 8.790
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 61 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 61 and name HA ) 0.000 0.000 6.270
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 61 and name HB# ) 0.000 0.000 5.190
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB1 ) 0.000 0.000 6.450
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 62 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 62 and name HA ) 0.000 0.000 6.730
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 63 and name HN ) 0.000 0.000 5.440
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 64 and name HN ) 0.000 0.000 7.730
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 64 and name HA# ) 0.000 0.000 5.580
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 66 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 7.640
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 28 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 10.700
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 29 and name HN ) (resid 64 and name HA# ) 0.000 0.000 3.740
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 29 and name HA ) (resid 33 and name HE# ) 0.000 0.000 4.800
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD2# ) (resid 30 and name HN ) 0.000 0.000 6.370
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD2# ) (resid 64 and name HA# ) 0.000 0.000 5.300
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 29 and name HD2# ) (resid 65 and name HA ) 0.000 0.000 5.280
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 2.930
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 30 and name HN ) (resid 31 and name HB# ) 0.000 0.000 4.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 30 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.820
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.310
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.390
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.020
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.750
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 31 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 31 and name HA ) (resid 35 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 31 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.510
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 6.010
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HD# ) (resid 33 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HD# ) (resid 34 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HD# ) (resid 35 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 31 and name HD# ) (resid 35 and name HG ) 0.000 0.000 6.020
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 3.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 32 and name HN ) (resid 32 and name HE# ) 0.000 0.000 5.350
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 3.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.670
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 32 and name HA ) (resid 43 and name HG# ) 0.000 0.000 7.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HE# ) (resid 46 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HE# ) (resid 46 and name HB# ) 0.000 0.000 5.860
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 32 and name HE# ) (resid 48 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 2.810
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 33 and name HN ) (resid 33 and name HD# ) 0.000 0.000 4.970
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 33 and name HN ) (resid 33 and name HE# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 33 and name HN ) (resid 43 and name HG# ) 0.000 0.000 6.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 4.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.150
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 33 and name HA ) (resid 43 and name HG# ) 0.000 0.000 5.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 5.860
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE2 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 33 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 7.880
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 33 and name HE# ) (resid 34 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.210
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 34 and name HN ) (resid 35 and name HB# ) 0.000 0.000 5.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.470
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 34 and name HA ) (resid 34 and name HE# ) 0.000 0.000 6.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 34 and name HA ) (resid 37 and name HB# ) 0.000 0.000 3.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 3.370
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HG# ) (resid 34 and name HE# ) 0.000 0.000 3.690
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 34 and name HG# ) (resid 35 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 34 and name HD# ) (resid 35 and name HN ) 0.000 0.000 6.040
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.340
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 39 and name HG# ) 0.000 0.000 8.090
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 35 and name HN ) (resid 43 and name HG# ) 0.000 0.000 8.090
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 35 and name HA ) (resid 39 and name HG# ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 35 and name HB# ) (resid 38 and name HN ) 0.000 0.000 5.540
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.260
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HB# ) (resid 39 and name HG# ) 0.000 0.000 7.910
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 35 and name HD# ) (resid 38 and name HN ) 0.000 0.000 8.040
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 35 and name HD# ) (resid 39 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.060
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.110
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 36 and name HN ) (resid 43 and name HG# ) 0.000 0.000 7.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.350
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB# ) (resid 43 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB# ) (resid 43 and name HG# ) 0.000 0.000 5.760
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG2# ) 0.000 0.000 7.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG# ) (resid 37 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG# ) (resid 40 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG# ) (resid 41 and name HG2# ) 0.000 0.000 6.570
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG# ) (resid 42 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG# ) (resid 42 and name HA ) 0.000 0.000 5.040
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.180
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 6.360
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG2# ) 0.000 0.000 7.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG1# ) 0.000 0.000 7.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.640
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 37 and name HN ) (resid 37 and name HD# ) 0.000 0.000 5.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 37 and name HN ) (resid 38 and name HG# ) 0.000 0.000 7.280
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 37 and name HA ) (resid 37 and name HD# ) 0.000 0.000 4.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 37 and name HB# ) (resid 37 and name HG ) 0.000 0.000 2.690
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.600
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.170
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 37 and name HD# ) (resid 39 and name HN ) 0.000 0.000 7.940
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.180
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 38 and name HG# ) (resid 39 and name HN ) 0.000 0.000 4.860
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HN ) (resid 39 and name HG# ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 39 and name HG# ) (resid 40 and name HN ) 0.000 0.000 5.650
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HG# ) (resid 40 and name HA# ) 0.000 0.000 8.970
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 39 and name HG# ) (resid 41 and name HB ) 0.000 0.000 7.190
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 39 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 6.170
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB# ) 0.000 0.000 5.440
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 46 and name HG# ) 0.000 0.000 6.290
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB# ) 0.000 0.000 6.140
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 42 and name HB ) (resid 43 and name HG# ) 0.000 0.000 7.160
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.060
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 43 and name HA ) (resid 46 and name HB# ) 0.000 0.000 4.030
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.800
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 6.970
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 44 and name HN ) (resid 46 and name HB# ) 0.000 0.000 5.420
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 44 and name HB# ) (resid 46 and name HN ) 0.000 0.000 5.850
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 45 and name HN ) (resid 46 and name HB# ) 0.000 0.000 4.850
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 45 and name HN ) (resid 46 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 45 and name HA ) (resid 84 and name HG# ) 0.000 0.000 4.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.910
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 5.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 6.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.280
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 45 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.150
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.970
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 5.010
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 46 and name HN ) (resid 84 and name HG# ) 0.000 0.000 7.530
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 46 and name HA ) (resid 84 and name HG# ) 0.000 0.000 7.840
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 3.940
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB# ) (resid 48 and name HD1# ) 0.000 0.000 5.670
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 8.040
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 9.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 9.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG# ) (resid 47 and name HN ) 0.000 0.000 4.510
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG# ) (resid 48 and name HD1# ) 0.000 0.000 5.600
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG# ) (resid 82 and name HG# ) 0.000 0.000 8.250
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG# ) (resid 84 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 46 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 7.670
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.990
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 47 and name HN ) (resid 84 and name HG# ) 0.000 0.000 5.150
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB# ) (resid 82 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 6.840
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 8.660
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 8.660
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 6.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 8.310
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 8.310
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 5.020
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 47 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 6.740
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD# ) (resid 82 and name HG# ) 0.000 0.000 7.780
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG2# ) 0.000 0.000 9.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG2# ) 0.000 0.000 9.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD# ) (resid 84 and name HG# ) 0.000 0.000 6.750
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG1# ) 0.000 0.000 8.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG1# ) 0.000 0.000 8.500
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 48 and name HN ) (resid 48 and name HG1# ) 0.000 0.000 4.590
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 48 and name HB ) (resid 61 and name HB# ) 0.000 0.000 5.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 48 and name HG2# ) (resid 61 and name HB# ) 0.000 0.000 5.980
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.540
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 49 and name HN ) (resid 49 and name HG# ) 0.000 0.000 5.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 49 and name HA ) (resid 50 and name HB# ) 0.000 0.000 4.820
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 49 and name HA ) (resid 57 and name HD# ) 0.000 0.000 8.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE21 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE22 ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.030
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB# ) (resid 57 and name HD# ) 0.000 0.000 7.530
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD1# ) 0.000 0.000 9.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD1# ) 0.000 0.000 9.570
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB# ) (resid 80 and name HB# ) 0.000 0.000 5.110
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 49 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 4.390
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 49 and name HG# ) (resid 57 and name HD# ) 0.000 0.000 7.300
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD1# ) 0.000 0.000 8.990
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD1# ) 0.000 0.000 8.990
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 49 and name HE2# ) (resid 57 and name HD# ) 0.000 0.000 5.670
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.090
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 7.170
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 57 and name HD# ) 0.000 0.000 7.140
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 58 and name HB# ) 0.000 0.000 5.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 50 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.780
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB# ) (resid 58 and name HB# ) 0.000 0.000 5.300
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB2 ) 0.000 0.000 6.410
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB2 ) 0.000 0.000 6.410
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HB# ) (resid 61 and name HD# ) 0.000 0.000 7.710
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 52 and name HB# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 50 and name HG ) (resid 73 and name HG# ) 0.000 0.000 6.290
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.390
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD# ) (resid 72 and name HA# ) 0.000 0.000 8.050
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA2 ) 0.000 0.000 9.670
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA1 ) 0.000 0.000 9.670
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD# ) (resid 73 and name HA ) 0.000 0.000 5.960
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD# ) (resid 77 and name HD# ) 0.000 0.000 8.220
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 50 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.650
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HN ) (resid 58 and name HB# ) 0.000 0.000 6.040
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HA ) (resid 57 and name HD# ) 0.000 0.000 7.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.500
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.920
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 51 and name HB# ) (resid 78 and name HB# ) 0.000 0.000 5.660
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 8.470
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.500
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HD# ) (resid 80 and name HB# ) 0.000 0.000 7.110
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.350
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 57 and name HD# ) 0.000 0.000 8.120
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 51 and name HE# ) (resid 80 and name HB# ) 0.000 0.000 6.780
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HN ) (resid 57 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 52 and name HN ) (resid 58 and name HG# ) 0.000 0.000 4.840
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 2.980
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 52 and name HB# ) (resid 58 and name HG# ) 0.000 0.000 7.090
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 52 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 7.070
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.190
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 54 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 6.310
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE22 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE22 ) 0.000 0.000 7.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 55 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 7.240
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.120
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 56 and name HA ) (resid 56 and name HE2# ) 0.000 0.000 6.370
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 2.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 57 and name HN ) (resid 57 and name HD# ) 0.000 0.000 5.580
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 57 and name HA ) (resid 58 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 57 and name HB# ) (resid 58 and name HN ) 0.000 0.000 4.030
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 5.420
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD# ) (resid 58 and name HN ) 0.000 0.000 5.460
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD# ) (resid 58 and name HA ) 0.000 0.000 7.630
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.730
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.030
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD# ) (resid 59 and name HA# ) 0.000 0.000 6.110
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 57 and name HD# ) (resid 60 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.400
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HA ) (resid 58 and name HE# ) 0.000 0.000 4.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HB# ) (resid 58 and name HE# ) 0.000 0.000 5.230
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE1 ) 0.000 0.000 6.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE1 ) 0.000 0.000 6.230
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 58 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 8.520
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 58 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 8.510
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 5.060
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 60 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 60 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 60 and name HG# ) (resid 62 and name HG2# ) 0.000 0.000 5.330
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 61 and name HN ) (resid 61 and name HB# ) 0.000 0.000 3.730
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 61 and name HN ) (resid 61 and name HD# ) 0.000 0.000 5.060
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.270
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 61 and name HD# ) (resid 62 and name HN ) 0.000 0.000 7.290
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 5.330
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 62 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.750
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.900
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.630
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.880
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.130
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 6.530
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD1# ) 0.000 0.000 8.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD1# ) 0.000 0.000 8.430
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
NOE>assign (resid 64 and name HA# ) (resid 66 and name HN ) 0.000 0.000 4.270
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 65 and name HN ) (resid 66 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.650
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 66 and name HN ) (resid 71 and name HD# ) 0.000 0.000 7.940
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.710
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.600
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.880
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.080
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 66 and name HG# ) (resid 67 and name HN ) 0.000 0.000 6.100
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HG# ) (resid 70 and name HN ) 0.000 0.000 5.820
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HG# ) (resid 71 and name HG ) 0.000 0.000 4.460
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 66 and name HG# ) (resid 71 and name HD# ) 0.000 0.000 7.740
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 66 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 7.450
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.620
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 70 and name HB# ) 0.000 0.000 3.680
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 67 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 67 and name HA ) (resid 71 and name HD# ) 0.000 0.000 7.790
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 67 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.830
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.340
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 68 and name HN ) (resid 68 and name HD# ) 0.000 0.000 4.610
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 68 and name HN ) (resid 69 and name HB# ) 0.000 0.000 5.450
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 68 and name HN ) (resid 70 and name HB# ) 0.000 0.000 6.130
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 4.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 68 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.340
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 68 and name HB# ) (resid 69 and name HN ) 0.000 0.000 3.330
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HB# ) (resid 73 and name HB ) 0.000 0.000 4.610
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HB# ) (resid 73 and name HG# ) 0.000 0.000 8.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 68 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.420
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 68 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 8.450
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 69 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.740
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.610
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HN ) (resid 70 and name HB# ) 0.000 0.000 2.990
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 70 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.890
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 3.330
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 70 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.980
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.690
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.180
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 71 and name HB# ) (resid 72 and name HN ) 0.000 0.000 3.850
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 8.100
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 72 and name HN ) (resid 73 and name HG# ) 0.000 0.000 5.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 73 and name HN ) (resid 73 and name HG# ) 0.000 0.000 4.340
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 73 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.410
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 73 and name HG# ) (resid 74 and name HA ) 0.000 0.000 7.000
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 73 and name HG# ) (resid 77 and name HB# ) 0.000 0.000 8.960
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 73 and name HG# ) (resid 77 and name HD# ) 0.000 0.000 10.230
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 5.600
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HA ) (resid 75 and name HB# ) 0.000 0.000 5.360
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 2.960
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.390
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 6.650
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 6.340
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.230
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 74 and name HG# ) (resid 77 and name HE# ) 0.000 0.000 8.510
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 5.150
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.700
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 75 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.420
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 6.380
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 78 and name HN ) (resid 78 and name HD# ) 0.000 0.000 5.320
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.810
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.980
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 6.380
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.440
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 80 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 3.570
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 4.120
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 80 and name HD2 ) (resid 82 and name HG# ) 0.000 0.000 5.300
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 80 and name HE1 ) (resid 82 and name HG# ) 0.000 0.000 6.720
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 81 and name HA ) (resid 82 and name HG# ) 0.000 0.000 7.250
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 82 and name HA ) (resid 83 and name HB# ) 0.000 0.000 4.860
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 82 and name HG# ) (resid 83 and name HN ) 0.000 0.000 6.290
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 82 and name HG# ) (resid 84 and name HN ) 0.000 0.000 8.030
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.070
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 83 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 6.370
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 4.030
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 83 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.070
SELRPN: 2 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HN ) (resid 84 and name HG# ) 0.000 0.000 4.200
SELRPN: 1 atoms have been selected out of 4127
SELRPN: 6 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG# ) (resid 85 and name HN ) 0.000 0.000 5.950
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG# ) (resid 85 and name HB ) 0.000 0.000 7.720
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG# ) (resid 86 and name HN ) 0.000 0.000 7.930
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG# ) (resid 88 and name HB# ) 0.000 0.000 8.960
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG# ) (resid 88 and name HD2# ) 0.000 0.000 7.720
SELRPN: 6 atoms have been selected out of 4127
SELRPN: 2 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD21 ) 0.000 0.000 9.620
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD22 ) 0.000 0.000 9.620
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 1 atoms have been selected out of 4127
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/celegans5073/9valid/c192/input/1xxx_dihe.tbl opened.
DIHEDRAL>assign
SELRPN> (segi " " and resi 1 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 2 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 2 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 2 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -81 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 2 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 2 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 2 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 3 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 126 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 3 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 4 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 4 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 4 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -117 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 4 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 4 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 4 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 5 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 142 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 4 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 5 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 5 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 5 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -111 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 5 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 5 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 5 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 6 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 126 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 5 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 6 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 6 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 6 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -92 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 6 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 6 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 6 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 7 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 129 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 6 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 7 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 7 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 7 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -106 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 7 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 7 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 7 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 8 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 142 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 7 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 8 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 8 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 8 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -129 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 8 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 8 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 8 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 9 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 133 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 8 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 9 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 9 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 9 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -111 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 9 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 9 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 9 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 10 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 127 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 10 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 11 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 11 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 11 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -131 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 11 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 11 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 11 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 12 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 155 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 13 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 14 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 14 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 14 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -105 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 14 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 14 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 14 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 15 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 143 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 15 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 16 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 16 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 16 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -109 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 16 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 16 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 16 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 125 27 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 17 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 133 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -109 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 18 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 141 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -96 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 19 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 133 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -137 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 20 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 146 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 21 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 21 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -105 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 21 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 21 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 21 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 22 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 133 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 21 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 22 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 22 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 22 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -140 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 22 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 22 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 22 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 23 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 151 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 23 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 23 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 23 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 24 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 132 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 26 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 27 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 27 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 27 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -109 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 27 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 27 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 27 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 28 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 150 35 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 27 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 28 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 28 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 28 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 28 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 28 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 28 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -33 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 28 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -64.6 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 29 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -41.2 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 30 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -35 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -66.7 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 31 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -38.5 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -65.1 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 32 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -41.5 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -69 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 33 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -35 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -74 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 34 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -32 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 35 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 35 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 35 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 35 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 35 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 36 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -40 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 35 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 36 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 36 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 36 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 36 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 36 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 36 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 37 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 36 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 37 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 37 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 37 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 37 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 37 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 37 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 38 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -36 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 37 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 38 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 38 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -73 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 38 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -31 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 39 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -98 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 39 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 39 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 39 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 40 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -3 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -74 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 43 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -30 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -79 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 44 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 44 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 45 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -23 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -120 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 46 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 133 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -112 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 47 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 131 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 48 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 48 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -108 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 48 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 48 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 48 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 49 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 130 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 48 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 49 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 49 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 49 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -128 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 49 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 49 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 49 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 50 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 150 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 49 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 50 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 50 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -123 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 50 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 121 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 51 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -110 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 51 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 51 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 51 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 52 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 146 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 56 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 57 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 57 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 57 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -70 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 57 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 57 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 57 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 58 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 131 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 57 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 58 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 58 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 58 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -94 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 58 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 58 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 58 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 59 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -31 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 59 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 60 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 60 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 60 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -112 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 60 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 60 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 60 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 61 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 132 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 61 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 62 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 62 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 62 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 93 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 62 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 62 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 62 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 63 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 8 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 66 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 67 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 67 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -105 29 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 67 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 67 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 67 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 68 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 165 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 67 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 68 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 68 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 68 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 68 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 68 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 68 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 69 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -36 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 68 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 69 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 69 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 69 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 69 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 69 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 69 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 70 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -37 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 69 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 70 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 70 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 70 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -29 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 71 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -89 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 71 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 71 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 71 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 72 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 3 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 75 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 76 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 86 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 76 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 1 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 77 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 77 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -90 28 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 77 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 77 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 77 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 78 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 137 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 77 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 78 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 78 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 78 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -122 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 78 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 78 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 78 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 79 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 138 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 78 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 79 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 79 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 79 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -114 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 79 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 79 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 79 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 80 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 125 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 79 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 80 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 80 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -112 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 80 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 132 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 81 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -112 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 81 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 132 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 82 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -133 28 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 82 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 148 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 83 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -92 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 83 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 83 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 83 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 84 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 126 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 84 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 85 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -78 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 85 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -9 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 86 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -98 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 86 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 86 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 86 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 87 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 6 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 87 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 88 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 -82 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 88 and name n )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 88 and name ca )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 88 and name c )
SELRPN: 1 atoms have been selected out of 4127
SELRPN> (segi " " and resi 89 and name n )
SELRPN: 1 atoms have been selected out of 4127
force-constant= 1 142 18 2
DIHEDRAL> scale = 200
DIHEDRAL>end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*============================ SET FLAGS ===================================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>flags exclude *
FLAGS> include bond angle dihe impr vdw elec
FLAGS> noe cdih coup oneb carb ncs dani
FLAGS> vean sani prot harm
FLAGS>end
X-PLOR>
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*========================= START THE REFINEMENT ===========================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>set seed $seed end
X-PLOR>
X-PLOR>! We loop untill we have an accepted structure, maximum trials=3
X-PLOR>evaluate ($end_count = 3)
EVALUATE: symbol $END_COUNT set to 3.00000 (real)
X-PLOR>evaluate ($count = 0)
EVALUATE: symbol $COUNT set to 0.000000E+00 (real)
X-PLOR>
X-PLOR>while ($count < $end_count ) loop main
NEXTCD: condition evaluated as true
X-PLOR>
X-PLOR> evaluate ($accept = 0)
EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant
X-PLOR> parameter
PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN
SELRPN: 2742 atoms have been selected out of 4127
SELRPN: 2742 atoms have been selected out of 4127
SELRPN: 2742 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> ! reduce improper and angle force constant for some atoms
X-PLOR> evaluate ($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: 1385 atoms have been selected out of 4127
SELRPN: 1385 atoms have been selected out of 4127
SELRPN: 1385 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> ! fix the protein for initial minimization
X-PLOR> constraints fix (not resn tip3) end
SELRPN: 1385 atoms have been selected out of 4127
X-PLOR> minimize powell nstep=40 drop=100 end
POWELL: number of degrees of freedom= 8226
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 10494 exclusions, 3543 interactions(1-4) and 6951 GB exclusions
NBONDS: found 403409 intra-atom interactions
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-7397.333 grad(E)=22.482 E(BOND)=514.100 E(ANGL)=206.536 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=890.267 E(ELEC)=-9659.399 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 2 ------ stepsize= 0.0001 -----------------------
| Etotal =-7483.532 grad(E)=21.601 E(BOND)=519.737 E(ANGL)=214.527 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=882.272 E(ELEC)=-9751.232 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 3 ------ stepsize= 0.0002 -----------------------
| Etotal =-7579.169 grad(E)=21.465 E(BOND)=590.035 E(ANGL)=311.965 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=862.181 E(ELEC)=-9994.512 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-7718.162 grad(E)=20.866 E(BOND)=694.639 E(ANGL)=248.679 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=843.923 E(ELEC)=-10156.567 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 5 ------ stepsize= 0.0004 -----------------------
| Etotal =-7774.440 grad(E)=21.069 E(BOND)=879.584 E(ANGL)=213.070 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=824.952 E(ELEC)=-10343.209 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 6 ------ stepsize= 0.0007 -----------------------
| Etotal =-7973.858 grad(E)=20.858 E(BOND)=913.640 E(ANGL)=215.551 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=826.145 E(ELEC)=-10580.357 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 7 ------ stepsize= 0.0013 -----------------------
| Etotal =-8103.073 grad(E)=21.930 E(BOND)=1181.753 E(ANGL)=237.136 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=840.963 E(ELEC)=-11014.087 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 8 ------ stepsize= 0.0009 -----------------------
| Etotal =-8400.703 grad(E)=23.543 E(BOND)=1066.570 E(ANGL)=293.264 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=882.462 E(ELEC)=-11294.161 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 9 ------ stepsize= -0.0001 -----------------------
| Etotal =-8403.475 grad(E)=23.055 E(BOND)=1065.677 E(ANGL)=272.947 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=876.735 E(ELEC)=-11269.997 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 10 ------ stepsize= 0.0004 -----------------------
| Etotal =-8723.652 grad(E)=22.145 E(BOND)=1041.041 E(ANGL)=269.928 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=914.695 E(ELEC)=-11600.480 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-8724.965 grad(E)=21.948 E(BOND)=1035.937 E(ANGL)=258.231 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=911.195 E(ELEC)=-11581.491 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 12 ------ stepsize= 0.0004 -----------------------
| Etotal =-8869.722 grad(E)=21.142 E(BOND)=814.475 E(ANGL)=240.433 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=908.424 E(ELEC)=-11484.219 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 13 ------ stepsize= 0.0000 -----------------------
| Etotal =-8871.988 grad(E)=20.935 E(BOND)=831.393 E(ANGL)=232.030 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=908.495 E(ELEC)=-11495.068 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 14 ------ stepsize= 0.0004 -----------------------
| Etotal =-8937.135 grad(E)=20.619 E(BOND)=750.299 E(ANGL)=216.265 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=907.147 E(ELEC)=-11462.010 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 15 ------ stepsize= 0.0002 -----------------------
| Etotal =-8944.121 grad(E)=20.759 E(BOND)=724.143 E(ANGL)=220.887 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=906.759 E(ELEC)=-11447.072 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 16 ------ stepsize= 0.0005 -----------------------
| Etotal =-8990.237 grad(E)=20.812 E(BOND)=673.227 E(ANGL)=268.347 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=900.572 E(ELEC)=-11483.545 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 17 ------ stepsize= 0.0000 -----------------------
| Etotal =-8990.288 grad(E)=20.787 E(BOND)=674.561 E(ANGL)=265.624 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=900.746 E(ELEC)=-11482.382 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 18 ------ stepsize= 0.0005 -----------------------
| Etotal =-9064.909 grad(E)=20.696 E(BOND)=638.109 E(ANGL)=257.010 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=895.975 E(ELEC)=-11507.166 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 19 ------ stepsize= 0.0009 -----------------------
| Etotal =-9113.099 grad(E)=21.101 E(BOND)=640.541 E(ANGL)=249.356 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=893.062 E(ELEC)=-11547.220 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 403619 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0007 -----------------------
| Etotal =-9276.936 grad(E)=21.079 E(BOND)=716.441 E(ANGL)=230.183 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=867.787 E(ELEC)=-11742.510 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 21 ------ stepsize= 0.0004 -----------------------
| Etotal =-9297.332 grad(E)=21.605 E(BOND)=783.473 E(ANGL)=248.993 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=860.424 E(ELEC)=-11841.385 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 22 ------ stepsize= 0.0006 -----------------------
| Etotal =-9301.952 grad(E)=22.304 E(BOND)=1152.717 E(ANGL)=285.645 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=835.691 E(ELEC)=-12227.167 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 23 ------ stepsize= -0.0003 -----------------------
| Etotal =-9392.606 grad(E)=20.687 E(BOND)=931.629 E(ANGL)=220.294 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=844.184 E(ELEC)=-12039.875 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 24 ------ stepsize= 0.0003 -----------------------
| Etotal =-9427.542 grad(E)=20.580 E(BOND)=869.298 E(ANGL)=217.422 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=842.876 E(ELEC)=-12008.301 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 25 ------ stepsize= 0.0006 -----------------------
| Etotal =-9452.277 grad(E)=20.836 E(BOND)=783.515 E(ANGL)=224.407 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=840.996 E(ELEC)=-11952.357 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 26 ------ stepsize= 0.0005 -----------------------
| Etotal =-9497.753 grad(E)=20.779 E(BOND)=713.412 E(ANGL)=254.455 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=845.782 E(ELEC)=-11962.565 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 27 ------ stepsize= -0.0001 -----------------------
| Etotal =-9500.743 grad(E)=20.625 E(BOND)=723.496 E(ANGL)=240.403 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=844.655 E(ELEC)=-11960.460 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 28 ------ stepsize= 0.0004 -----------------------
| Etotal =-9541.143 grad(E)=20.584 E(BOND)=696.828 E(ANGL)=244.894 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=851.073 E(ELEC)=-11985.102 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 29 ------ stepsize= 0.0015 -----------------------
| Etotal =-9600.184 grad(E)=21.041 E(BOND)=667.857 E(ANGL)=274.631 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=879.721 E(ELEC)=-12073.556 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 30 ------ stepsize= 0.0007 -----------------------
| Etotal =-9699.142 grad(E)=21.109 E(BOND)=702.576 E(ANGL)=224.365 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=911.043 E(ELEC)=-12188.289 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 31 ------ stepsize= 0.0000 -----------------------
| Etotal =-9699.195 grad(E)=21.079 E(BOND)=701.023 E(ANGL)=224.051 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=910.168 E(ELEC)=-12185.600 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 32 ------ stepsize= 0.0006 -----------------------
| Etotal =-9786.334 grad(E)=21.224 E(BOND)=735.180 E(ANGL)=242.672 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=937.521 E(ELEC)=-12352.870 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 33 ------ stepsize= -0.0001 -----------------------
| Etotal =-9787.368 grad(E)=21.098 E(BOND)=726.873 E(ANGL)=236.516 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=934.453 E(ELEC)=-12336.373 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 403962 intra-atom interactions
--------------- cycle= 34 ------ stepsize= 0.0005 -----------------------
| Etotal =-9811.421 grad(E)=21.551 E(BOND)=874.757 E(ANGL)=290.600 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=952.824 E(ELEC)=-12580.765 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 35 ------ stepsize= -0.0002 -----------------------
| Etotal =-9840.377 grad(E)=20.693 E(BOND)=800.777 E(ANGL)=241.388 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=944.283 E(ELEC)=-12477.988 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 36 ------ stepsize= 0.0003 -----------------------
| Etotal =-9874.303 grad(E)=20.593 E(BOND)=808.434 E(ANGL)=230.064 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=950.997 E(ELEC)=-12514.961 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 37 ------ stepsize= 0.0006 -----------------------
| Etotal =-9901.633 grad(E)=20.846 E(BOND)=839.676 E(ANGL)=228.252 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=967.531 E(ELEC)=-12588.255 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 38 ------ stepsize= 0.0006 -----------------------
| Etotal =-9964.906 grad(E)=20.660 E(BOND)=806.150 E(ANGL)=220.886 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=982.227 E(ELEC)=-12625.332 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 39 ------ stepsize= 0.0000 -----------------------
| Etotal =-9965.039 grad(E)=20.682 E(BOND)=806.458 E(ANGL)=221.353 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=983.062 E(ELEC)=-12627.076 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 40 ------ stepsize= 0.0006 -----------------------
| Etotal =-10001.741 grad(E)=20.746 E(BOND)=764.090 E(ANGL)=254.601 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=1001.709 E(ELEC)=-12673.304 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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 |
-------------------------------------------------------------------------------
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 4127
X-PLOR> vector do (refx=x) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refy=y) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refz=z) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> restraints harmonic
HARMonic> exponent = 2
HARMonic> end
X-PLOR> vector do (harmonic = 0) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (harmonic = 10) (not name h*)
SELRPN: 1609 atoms have been selected out of 4127
X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO)
SELRPN: 0 atoms have been selected out of 4127
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z )
SELRPN: 0 atoms have been selected out of 4127
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X )
SELRPN: 0 atoms have been selected out of 4127
X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y )
SELRPN: 0 atoms have been selected out of 4127
X-PLOR>
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
CONS> interaction ( resname ANI) ( resname ANI)
SELRPN: 0 atoms have been selected out of 4127
SELRPN: 0 atoms have been selected out of 4127
CONS> end
X-PLOR>
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 12381
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 10494 exclusions, 3543 interactions(1-4) and 6951 GB exclusions
NBONDS: found 404062 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 =-10001.741 grad(E)=20.746 E(BOND)=764.090 E(ANGL)=254.601 |
| E(DIHE)=621.454 E(IMPR)=6.440 E(VDW )=1001.709 E(ELEC)=-12673.304 |
| E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=23.027 |
| 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= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-10022.277 grad(E)=20.327 E(BOND)=746.983 E(ANGL)=252.975 |
| E(DIHE)=621.421 E(IMPR)=6.466 E(VDW )=999.485 E(ELEC)=-12672.834 |
| E(HARM)=0.000 E(CDIH)=0.240 E(NCS )=0.000 E(NOE )=22.986 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0000 -----------------------
| Etotal =-10188.419 grad(E)=16.695 E(BOND)=609.355 E(ANGL)=239.055 |
| E(DIHE)=621.127 E(IMPR)=6.723 E(VDW )=981.034 E(ELEC)=-12668.606 |
| E(HARM)=0.046 E(CDIH)=0.226 E(NCS )=0.000 E(NOE )=22.621 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0002 -----------------------
| Etotal =-10537.021 grad(E)=8.376 E(BOND)=351.000 E(ANGL)=191.976 |
| E(DIHE)=619.819 E(IMPR)=8.670 E(VDW )=918.632 E(ELEC)=-12649.582 |
| E(HARM)=1.187 E(CDIH)=0.254 E(NCS )=0.000 E(NOE )=21.024 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0002 -----------------------
| Etotal =-10670.296 grad(E)=5.293 E(BOND)=277.968 E(ANGL)=187.807 |
| E(DIHE)=618.753 E(IMPR)=6.816 E(VDW )=880.183 E(ELEC)=-12663.072 |
| E(HARM)=1.539 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=19.417 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0002 -----------------------
| Etotal =-10715.592 grad(E)=6.921 E(BOND)=279.873 E(ANGL)=190.936 |
| E(DIHE)=617.702 E(IMPR)=5.641 E(VDW )=845.947 E(ELEC)=-12676.376 |
| E(HARM)=2.399 E(CDIH)=0.368 E(NCS )=0.000 E(NOE )=17.918 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0004 -----------------------
| Etotal =-10846.955 grad(E)=5.807 E(BOND)=281.926 E(ANGL)=164.470 |
| E(DIHE)=615.428 E(IMPR)=27.228 E(VDW )=783.428 E(ELEC)=-12739.872 |
| E(HARM)=4.682 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=14.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0002 -----------------------
| Etotal =-10842.146 grad(E)=8.033 E(BOND)=329.332 E(ANGL)=166.690 |
| E(DIHE)=614.147 E(IMPR)=48.977 E(VDW )=753.020 E(ELEC)=-12776.346 |
| E(HARM)=6.915 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=13.415 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0001 -----------------------
| Etotal =-10856.306 grad(E)=6.376 E(BOND)=293.877 E(ANGL)=163.765 |
| E(DIHE)=615.000 E(IMPR)=29.277 E(VDW )=772.930 E(ELEC)=-12751.979 |
| E(HARM)=5.348 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=14.393 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 404089 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0005 -----------------------
| Etotal =-10933.947 grad(E)=6.907 E(BOND)=298.270 E(ANGL)=137.540 |
| E(DIHE)=611.102 E(IMPR)=90.840 E(VDW )=700.235 E(ELEC)=-12796.399 |
| E(HARM)=11.089 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=11.384 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-10933.817 grad(E)=7.160 E(BOND)=302.126 E(ANGL)=137.529 |
| E(DIHE)=610.945 E(IMPR)=91.431 E(VDW )=697.621 E(ELEC)=-12798.182 |
| E(HARM)=11.392 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=11.279 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0004 -----------------------
| Etotal =-11057.345 grad(E)=5.517 E(BOND)=300.412 E(ANGL)=169.480 |
| E(DIHE)=605.834 E(IMPR)=83.892 E(VDW )=624.834 E(ELEC)=-12877.963 |
| E(HARM)=23.854 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=8.291 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0000 -----------------------
| Etotal =-11058.107 grad(E)=5.102 E(BOND)=293.757 E(ANGL)=165.495 |
| E(DIHE)=606.205 E(IMPR)=84.124 E(VDW )=629.489 E(ELEC)=-12872.121 |
| E(HARM)=22.701 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=8.461 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0004 -----------------------
| Etotal =-11147.360 grad(E)=3.817 E(BOND)=269.605 E(ANGL)=169.931 |
| E(DIHE)=604.296 E(IMPR)=74.424 E(VDW )=607.444 E(ELEC)=-12912.191 |
| E(HARM)=29.201 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=7.614 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0003 -----------------------
| Etotal =-11165.607 grad(E)=5.410 E(BOND)=284.178 E(ANGL)=179.217 |
| E(DIHE)=603.022 E(IMPR)=70.097 E(VDW )=593.810 E(ELEC)=-12939.555 |
| E(HARM)=34.559 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=7.165 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0006 -----------------------
| Etotal =-11225.448 grad(E)=6.275 E(BOND)=306.297 E(ANGL)=188.532 |
| E(DIHE)=600.602 E(IMPR)=64.078 E(VDW )=565.827 E(ELEC)=-13010.061 |
| E(HARM)=50.089 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=6.757 |
| 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= 17 ------ stepsize= -0.0002 -----------------------
| Etotal =-11242.165 grad(E)=3.878 E(BOND)=271.678 E(ANGL)=180.994 |
| E(DIHE)=601.327 E(IMPR)=64.834 E(VDW )=573.855 E(ELEC)=-12988.234 |
| E(HARM)=44.700 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=6.827 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0004 -----------------------
| Etotal =-11293.882 grad(E)=3.199 E(BOND)=260.265 E(ANGL)=176.100 |
| E(DIHE)=600.406 E(IMPR)=62.626 E(VDW )=566.708 E(ELEC)=-13018.431 |
| E(HARM)=50.440 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=6.777 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0002 -----------------------
| Etotal =-11300.414 grad(E)=4.346 E(BOND)=269.921 E(ANGL)=176.192 |
| E(DIHE)=599.952 E(IMPR)=62.020 E(VDW )=563.495 E(ELEC)=-13033.613 |
| E(HARM)=53.679 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=6.786 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0005 -----------------------
| Etotal =-11362.065 grad(E)=4.119 E(BOND)=270.622 E(ANGL)=177.473 |
| E(DIHE)=598.840 E(IMPR)=64.360 E(VDW )=550.102 E(ELEC)=-13096.468 |
| E(HARM)=65.407 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=6.556 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0000 -----------------------
| Etotal =-11362.344 grad(E)=4.401 E(BOND)=273.732 E(ANGL)=178.336 |
| E(DIHE)=598.766 E(IMPR)=64.589 E(VDW )=549.243 E(ELEC)=-13100.962 |
| E(HARM)=66.347 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=6.553 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 404101 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 22 ------ stepsize= 0.0005 -----------------------
| Etotal =-11428.893 grad(E)=3.298 E(BOND)=271.585 E(ANGL)=182.554 |
| E(DIHE)=598.009 E(IMPR)=66.054 E(VDW )=533.584 E(ELEC)=-13170.665 |
| E(HARM)=82.239 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=6.621 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0000 -----------------------
| Etotal =-11429.224 grad(E)=3.548 E(BOND)=274.664 E(ANGL)=183.890 |
| E(DIHE)=597.961 E(IMPR)=66.235 E(VDW )=532.537 E(ELEC)=-13175.912 |
| E(HARM)=83.586 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=6.656 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0006 -----------------------
| Etotal =-11474.901 grad(E)=3.328 E(BOND)=262.356 E(ANGL)=177.375 |
| E(DIHE)=597.531 E(IMPR)=65.375 E(VDW )=532.934 E(ELEC)=-13212.360 |
| E(HARM)=93.547 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=7.500 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0001 -----------------------
| Etotal =-11475.356 grad(E)=3.649 E(BOND)=264.386 E(ANGL)=177.508 |
| E(DIHE)=597.488 E(IMPR)=65.324 E(VDW )=533.085 E(ELEC)=-13216.357 |
| E(HARM)=94.755 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=7.617 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0006 -----------------------
| Etotal =-11512.642 grad(E)=4.233 E(BOND)=275.061 E(ANGL)=175.208 |
| E(DIHE)=597.625 E(IMPR)=65.863 E(VDW )=539.187 E(ELEC)=-13281.241 |
| E(HARM)=105.782 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=8.709 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= -0.0001 -----------------------
| Etotal =-11514.164 grad(E)=3.508 E(BOND)=267.390 E(ANGL)=174.269 |
| E(DIHE)=597.596 E(IMPR)=65.738 E(VDW )=538.033 E(ELEC)=-13270.544 |
| E(HARM)=103.805 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=8.493 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0005 -----------------------
| Etotal =-11563.204 grad(E)=2.952 E(BOND)=268.810 E(ANGL)=167.553 |
| E(DIHE)=597.079 E(IMPR)=65.491 E(VDW )=536.580 E(ELEC)=-13322.992 |
| E(HARM)=114.600 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=8.833 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0002 -----------------------
| Etotal =-11567.893 grad(E)=3.897 E(BOND)=280.504 E(ANGL)=168.370 |
| E(DIHE)=596.872 E(IMPR)=65.548 E(VDW )=536.324 E(ELEC)=-13345.025 |
| E(HARM)=119.609 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=9.066 |
| 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= 30 ------ stepsize= 0.0006 -----------------------
| Etotal =-11612.399 grad(E)=3.863 E(BOND)=278.400 E(ANGL)=166.290 |
| E(DIHE)=594.714 E(IMPR)=66.963 E(VDW )=528.027 E(ELEC)=-13397.750 |
| E(HARM)=139.988 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=9.700 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= -0.0001 -----------------------
| Etotal =-11613.790 grad(E)=3.250 E(BOND)=273.426 E(ANGL)=164.568 |
| E(DIHE)=595.028 E(IMPR)=66.671 E(VDW )=529.040 E(ELEC)=-13389.972 |
| E(HARM)=136.732 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=9.567 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0005 -----------------------
| Etotal =-11648.936 grad(E)=2.811 E(BOND)=272.718 E(ANGL)=169.328 |
| E(DIHE)=594.197 E(IMPR)=66.867 E(VDW )=527.327 E(ELEC)=-13439.372 |
| E(HARM)=148.900 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=9.873 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0001 -----------------------
| Etotal =-11649.329 grad(E)=3.117 E(BOND)=275.535 E(ANGL)=170.475 |
| E(DIHE)=594.099 E(IMPR)=66.930 E(VDW )=527.208 E(ELEC)=-13445.176 |
| E(HARM)=150.421 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=9.925 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0005 -----------------------
| Etotal =-11682.837 grad(E)=2.954 E(BOND)=272.179 E(ANGL)=175.837 |
| E(DIHE)=593.039 E(IMPR)=66.398 E(VDW )=529.696 E(ELEC)=-13493.537 |
| E(HARM)=162.659 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=9.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0000 -----------------------
| Etotal =-11682.887 grad(E)=3.072 E(BOND)=273.054 E(ANGL)=176.245 |
| E(DIHE)=592.996 E(IMPR)=66.398 E(VDW )=529.821 E(ELEC)=-13495.479 |
| E(HARM)=163.182 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=9.912 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0006 -----------------------
| Etotal =-11718.471 grad(E)=2.785 E(BOND)=263.840 E(ANGL)=176.415 |
| E(DIHE)=591.070 E(IMPR)=66.963 E(VDW )=530.606 E(ELEC)=-13535.072 |
| E(HARM)=177.101 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=9.592 |
| 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= 37 ------ stepsize= 0.0000 -----------------------
| Etotal =-11718.678 grad(E)=3.006 E(BOND)=264.975 E(ANGL)=177.026 |
| E(DIHE)=590.910 E(IMPR)=67.056 E(VDW )=530.733 E(ELEC)=-13538.322 |
| E(HARM)=178.325 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=9.581 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 404380 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 38 ------ stepsize= 0.0006 -----------------------
| Etotal =-11748.337 grad(E)=3.307 E(BOND)=277.179 E(ANGL)=190.476 |
| E(DIHE)=589.055 E(IMPR)=66.687 E(VDW )=531.883 E(ELEC)=-13609.657 |
| E(HARM)=195.636 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=9.487 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= -0.0001 -----------------------
| Etotal =-11748.853 grad(E)=2.913 E(BOND)=272.837 E(ANGL)=188.188 |
| E(DIHE)=589.271 E(IMPR)=66.696 E(VDW )=531.656 E(ELEC)=-13601.397 |
| E(HARM)=193.520 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=9.477 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0005 -----------------------
| Etotal =-11779.443 grad(E)=2.672 E(BOND)=273.918 E(ANGL)=190.033 |
| E(DIHE)=587.618 E(IMPR)=66.022 E(VDW )=534.184 E(ELEC)=-13648.848 |
| E(HARM)=207.417 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=9.449 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> minimize powell nstep=40 drop=10 end
POWELL: number of degrees of freedom= 12381
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-11986.860 grad(E)=2.743 E(BOND)=273.918 E(ANGL)=190.033 |
| E(DIHE)=587.618 E(IMPR)=66.022 E(VDW )=534.184 E(ELEC)=-13648.848 |
| E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=9.449 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 2 ------ stepsize= 0.0001 -----------------------
| Etotal =-11995.184 grad(E)=1.941 E(BOND)=267.998 E(ANGL)=188.573 |
| E(DIHE)=587.509 E(IMPR)=65.967 E(VDW )=533.893 E(ELEC)=-13649.251 |
| E(HARM)=0.007 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=9.396 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0002 -----------------------
| Etotal =-12001.769 grad(E)=1.983 E(BOND)=265.218 E(ANGL)=186.477 |
| E(DIHE)=587.297 E(IMPR)=65.884 E(VDW )=533.346 E(ELEC)=-13650.049 |
| E(HARM)=0.060 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=9.297 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0003 -----------------------
| Etotal =-12013.589 grad(E)=1.518 E(BOND)=262.712 E(ANGL)=182.694 |
| E(DIHE)=587.022 E(IMPR)=65.900 E(VDW )=533.437 E(ELEC)=-13655.320 |
| E(HARM)=0.141 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=9.147 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0003 -----------------------
| Etotal =-12017.904 grad(E)=2.313 E(BOND)=266.626 E(ANGL)=180.010 |
| E(DIHE)=586.734 E(IMPR)=66.019 E(VDW )=533.615 E(ELEC)=-13660.952 |
| E(HARM)=0.317 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=9.012 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0005 -----------------------
| Etotal =-12039.680 grad(E)=1.878 E(BOND)=267.015 E(ANGL)=174.496 |
| E(DIHE)=586.308 E(IMPR)=66.660 E(VDW )=534.329 E(ELEC)=-13678.974 |
| E(HARM)=0.964 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=8.781 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0003 -----------------------
| Etotal =-12042.590 grad(E)=2.589 E(BOND)=272.450 E(ANGL)=174.112 |
| E(DIHE)=586.094 E(IMPR)=67.315 E(VDW )=534.866 E(ELEC)=-13688.471 |
| E(HARM)=1.503 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=8.711 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 8 ------ stepsize= 0.0006 -----------------------
| Etotal =-12066.066 grad(E)=2.406 E(BOND)=270.443 E(ANGL)=179.639 |
| E(DIHE)=584.631 E(IMPR)=70.479 E(VDW )=535.041 E(ELEC)=-13719.849 |
| E(HARM)=3.811 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=8.344 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0000 -----------------------
| Etotal =-12066.132 grad(E)=2.285 E(BOND)=269.721 E(ANGL)=179.055 |
| E(DIHE)=584.703 E(IMPR)=70.286 E(VDW )=535.006 E(ELEC)=-13718.271 |
| E(HARM)=3.663 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=8.356 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0006 -----------------------
| Etotal =-12085.514 grad(E)=2.303 E(BOND)=272.904 E(ANGL)=186.928 |
| E(DIHE)=583.637 E(IMPR)=72.545 E(VDW )=537.377 E(ELEC)=-13753.979 |
| E(HARM)=5.994 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=7.906 |
| 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= 11 ------ stepsize= 0.0000 -----------------------
| Etotal =-12085.582 grad(E)=2.443 E(BOND)=274.009 E(ANGL)=187.598 |
| E(DIHE)=583.571 E(IMPR)=72.696 E(VDW )=537.544 E(ELEC)=-13756.218 |
| E(HARM)=6.167 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=7.881 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0005 -----------------------
| Etotal =-12110.879 grad(E)=2.070 E(BOND)=274.076 E(ANGL)=193.540 |
| E(DIHE)=582.266 E(IMPR)=74.920 E(VDW )=540.257 E(ELEC)=-13793.972 |
| E(HARM)=9.608 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=7.442 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0002 -----------------------
| Etotal =-12113.421 grad(E)=2.784 E(BOND)=280.424 E(ANGL)=197.472 |
| E(DIHE)=581.702 E(IMPR)=75.952 E(VDW )=541.594 E(ELEC)=-13810.343 |
| E(HARM)=11.420 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=7.289 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0006 -----------------------
| Etotal =-12144.039 grad(E)=2.585 E(BOND)=279.083 E(ANGL)=205.884 |
| E(DIHE)=579.242 E(IMPR)=77.279 E(VDW )=546.527 E(ELEC)=-13858.837 |
| E(HARM)=19.125 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=6.868 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0001 -----------------------
| Etotal =-12144.362 grad(E)=2.869 E(BOND)=281.279 E(ANGL)=207.402 |
| E(DIHE)=578.963 E(IMPR)=77.447 E(VDW )=547.162 E(ELEC)=-13864.398 |
| E(HARM)=20.168 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=6.837 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0006 -----------------------
| Etotal =-12181.530 grad(E)=2.759 E(BOND)=285.249 E(ANGL)=219.630 |
| E(DIHE)=576.368 E(IMPR)=79.182 E(VDW )=553.650 E(ELEC)=-13934.982 |
| E(HARM)=32.212 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=6.447 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0001 -----------------------
| Etotal =-12182.923 grad(E)=3.343 E(BOND)=291.312 E(ANGL)=224.023 |
| E(DIHE)=575.766 E(IMPR)=79.628 E(VDW )=555.387 E(ELEC)=-13951.729 |
| E(HARM)=35.552 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=6.401 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0006 -----------------------
| Etotal =-12220.689 grad(E)=3.037 E(BOND)=289.572 E(ANGL)=232.766 |
| E(DIHE)=572.358 E(IMPR)=81.314 E(VDW )=564.391 E(ELEC)=-14023.789 |
| E(HARM)=55.608 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=6.406 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0000 -----------------------
| Etotal =-12220.711 grad(E)=2.966 E(BOND)=288.988 E(ANGL)=232.363 |
| E(DIHE)=572.436 E(IMPR)=81.268 E(VDW )=564.152 E(ELEC)=-14022.067 |
| E(HARM)=55.070 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=6.402 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 20 ------ stepsize= 0.0005 -----------------------
| Etotal =-12251.993 grad(E)=2.753 E(BOND)=282.714 E(ANGL)=231.557 |
| E(DIHE)=570.197 E(IMPR)=80.671 E(VDW )=571.458 E(ELEC)=-14067.943 |
| E(HARM)=72.063 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=6.751 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 21 ------ stepsize= 0.0000 -----------------------
| Etotal =-12252.094 grad(E)=2.912 E(BOND)=283.707 E(ANGL)=231.777 |
| E(DIHE)=570.066 E(IMPR)=80.653 E(VDW )=571.940 E(ELEC)=-14070.734 |
| E(HARM)=73.183 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=6.778 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0006 -----------------------
| Etotal =-12284.576 grad(E)=2.716 E(BOND)=291.953 E(ANGL)=230.192 |
| E(DIHE)=568.569 E(IMPR)=79.570 E(VDW )=581.263 E(ELEC)=-14136.863 |
| E(HARM)=92.368 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=7.161 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 404757 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 23 ------ stepsize= 0.0000 -----------------------
| Etotal =-12284.757 grad(E)=2.924 E(BOND)=294.427 E(ANGL)=230.449 |
| E(DIHE)=568.453 E(IMPR)=79.513 E(VDW )=582.069 E(ELEC)=-14142.232 |
| E(HARM)=94.047 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=7.200 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= 0.0006 -----------------------
| Etotal =-12318.811 grad(E)=2.781 E(BOND)=290.031 E(ANGL)=217.298 |
| E(DIHE)=566.890 E(IMPR)=78.951 E(VDW )=594.348 E(ELEC)=-14192.876 |
| E(HARM)=117.433 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=7.624 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0000 -----------------------
| Etotal =-12318.879 grad(E)=2.908 E(BOND)=290.902 E(ANGL)=216.966 |
| E(DIHE)=566.820 E(IMPR)=78.944 E(VDW )=594.960 E(ELEC)=-14195.266 |
| E(HARM)=118.618 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=7.651 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0006 -----------------------
| Etotal =-12348.413 grad(E)=2.939 E(BOND)=285.362 E(ANGL)=210.916 |
| E(DIHE)=565.290 E(IMPR)=79.479 E(VDW )=608.622 E(ELEC)=-14253.701 |
| E(HARM)=144.984 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=8.325 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= -0.0001 -----------------------
| Etotal =-12348.901 grad(E)=2.584 E(BOND)=283.287 E(ANGL)=210.869 |
| E(DIHE)=565.453 E(IMPR)=79.361 E(VDW )=606.990 E(ELEC)=-14247.059 |
| E(HARM)=141.810 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=8.228 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 28 ------ stepsize= 0.0006 -----------------------
| Etotal =-12369.450 grad(E)=2.688 E(BOND)=290.578 E(ANGL)=210.522 |
| E(DIHE)=564.911 E(IMPR)=78.454 E(VDW )=617.165 E(ELEC)=-14301.077 |
| E(HARM)=160.090 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=8.683 |
| 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= 29 ------ stepsize= -0.0001 -----------------------
| Etotal =-12369.813 grad(E)=2.355 E(BOND)=287.666 E(ANGL)=210.073 |
| E(DIHE)=564.970 E(IMPR)=78.540 E(VDW )=615.935 E(ELEC)=-14294.765 |
| E(HARM)=157.868 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=8.617 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= 0.0005 -----------------------
| Etotal =-12390.417 grad(E)=1.867 E(BOND)=286.797 E(ANGL)=205.154 |
| E(DIHE)=564.279 E(IMPR)=76.929 E(VDW )=621.937 E(ELEC)=-14326.358 |
| E(HARM)=171.140 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=8.973 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 31 ------ stepsize= 0.0001 -----------------------
| Etotal =-12391.201 grad(E)=2.238 E(BOND)=289.594 E(ANGL)=204.721 |
| E(DIHE)=564.123 E(IMPR)=76.588 E(VDW )=623.434 E(ELEC)=-14333.850 |
| E(HARM)=174.427 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=9.083 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0006 -----------------------
| Etotal =-12408.882 grad(E)=2.454 E(BOND)=294.377 E(ANGL)=206.058 |
| E(DIHE)=562.834 E(IMPR)=73.978 E(VDW )=628.872 E(ELEC)=-14374.377 |
| E(HARM)=188.995 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=9.704 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0000 -----------------------
| Etotal =-12409.016 grad(E)=2.253 E(BOND)=292.861 E(ANGL)=205.666 |
| E(DIHE)=562.934 E(IMPR)=74.157 E(VDW )=628.413 E(ELEC)=-14371.139 |
| E(HARM)=187.787 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=9.646 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0006 -----------------------
| Etotal =-12426.523 grad(E)=2.008 E(BOND)=295.021 E(ANGL)=209.635 |
| E(DIHE)=561.724 E(IMPR)=73.013 E(VDW )=634.193 E(ELEC)=-14411.839 |
| E(HARM)=200.776 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=10.140 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0000 -----------------------
| Etotal =-12426.530 grad(E)=1.967 E(BOND)=294.697 E(ANGL)=209.490 |
| E(DIHE)=561.748 E(IMPR)=73.030 E(VDW )=634.065 E(ELEC)=-14410.991 |
| E(HARM)=200.494 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=10.127 |
| 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= 36 ------ stepsize= 0.0006 -----------------------
| Etotal =-12440.024 grad(E)=1.973 E(BOND)=289.659 E(ANGL)=210.464 |
| E(DIHE)=560.732 E(IMPR)=72.396 E(VDW )=636.987 E(ELEC)=-14430.956 |
| E(HARM)=209.460 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=10.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0000 -----------------------
| Etotal =-12440.032 grad(E)=2.021 E(BOND)=289.798 E(ANGL)=210.537 |
| E(DIHE)=560.706 E(IMPR)=72.385 E(VDW )=637.069 E(ELEC)=-14431.474 |
| E(HARM)=209.701 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=10.209 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0005 -----------------------
| Etotal =-12456.704 grad(E)=1.847 E(BOND)=287.907 E(ANGL)=214.038 |
| E(DIHE)=559.436 E(IMPR)=73.022 E(VDW )=637.735 E(ELEC)=-14458.004 |
| E(HARM)=218.119 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=10.227 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0002 -----------------------
| Etotal =-12457.718 grad(E)=2.333 E(BOND)=290.329 E(ANGL)=215.984 |
| E(DIHE)=559.046 E(IMPR)=73.266 E(VDW )=638.045 E(ELEC)=-14466.384 |
| E(HARM)=220.907 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=10.282 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 405219 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0005 -----------------------
| Etotal =-12475.726 grad(E)=1.918 E(BOND)=290.273 E(ANGL)=225.860 |
| E(DIHE)=557.473 E(IMPR)=73.866 E(VDW )=638.656 E(ELEC)=-14505.811 |
| E(HARM)=232.272 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=10.513 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR> vector do (refx=x) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR>
X-PLOR> vector do (mass =50) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (mass=1000) (resname ani)
SELRPN: 0 atoms have been selected out of 4127
X-PLOR> vector do (fbeta = 0) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani)
SELRPN: 4127 atoms have been selected out of 4127
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1609 atoms have been selected out of 4127
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50669 -21.12804 -7.66892
velocity [A/ps] : -0.01414 0.00740 -0.00989
ang. mom. [amu A/ps] : 28055.67535 15875.81162 32470.16026
kin. ener. [Kcal/mol] : 0.08693
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50669 -21.12804 -7.66892
velocity [A/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)=-11516.033 E(kin)=1191.964 temperature=96.894 |
| Etotal =-12707.997 grad(E)=2.002 E(BOND)=290.273 E(ANGL)=225.860 |
| E(DIHE)=557.473 E(IMPR)=73.866 E(VDW )=638.656 E(ELEC)=-14505.811 |
| E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=10.513 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 405461 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-10353.513 E(kin)=1090.966 temperature=88.684 |
| Etotal =-11444.479 grad(E)=15.770 E(BOND)=671.756 E(ANGL)=444.854 |
| E(DIHE)=559.255 E(IMPR)=77.852 E(VDW )=623.368 E(ELEC)=-14250.913 |
| E(HARM)=410.490 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=16.397 |
| 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)=-10790.935 E(kin)=1042.503 temperature=84.745 |
| Etotal =-11833.438 grad(E)=13.114 E(BOND)=521.250 E(ANGL)=391.630 |
| E(DIHE)=558.985 E(IMPR)=77.710 E(VDW )=671.970 E(ELEC)=-14377.022 |
| E(HARM)=307.155 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=13.063 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=365.406 E(kin)=123.157 temperature=10.011 |
| Etotal =296.611 grad(E)=2.296 E(BOND)=68.092 E(ANGL)=55.855 |
| E(DIHE)=1.316 E(IMPR)=1.551 E(VDW )=37.270 E(ELEC)=98.365 |
| E(HARM)=141.057 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=1.527 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 405898 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406009 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 405818 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-10524.316 E(kin)=1226.518 temperature=99.703 |
| Etotal =-11750.834 grad(E)=15.091 E(BOND)=516.905 E(ANGL)=452.547 |
| E(DIHE)=565.927 E(IMPR)=84.098 E(VDW )=702.480 E(ELEC)=-14471.769 |
| E(HARM)=381.080 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=14.700 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10415.615 E(kin)=1263.406 temperature=102.702 |
| Etotal =-11679.021 grad(E)=14.347 E(BOND)=554.327 E(ANGL)=425.970 |
| E(DIHE)=561.844 E(IMPR)=81.222 E(VDW )=663.634 E(ELEC)=-14390.764 |
| E(HARM)=408.474 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=14.424 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=61.518 E(kin)=82.908 temperature=6.740 |
| Etotal =103.245 grad(E)=1.438 E(BOND)=58.099 E(ANGL)=41.284 |
| E(DIHE)=1.854 E(IMPR)=4.946 E(VDW )=16.821 E(ELEC)=75.681 |
| E(HARM)=18.479 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=1.261 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10603.275 E(kin)=1152.954 temperature=93.723 |
| Etotal =-11756.229 grad(E)=13.730 E(BOND)=537.788 E(ANGL)=408.800 |
| E(DIHE)=560.414 E(IMPR)=79.466 E(VDW )=667.802 E(ELEC)=-14383.893 |
| E(HARM)=357.815 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=13.744 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=322.288 E(kin)=152.382 temperature=12.387 |
| Etotal =235.117 grad(E)=2.013 E(BOND)=65.418 E(ANGL)=52.028 |
| E(DIHE)=2.151 E(IMPR)=4.064 E(VDW )=29.213 E(ELEC)=88.028 |
| E(HARM)=112.630 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.557 |
| 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 405648 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 405635 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-10499.988 E(kin)=1295.075 temperature=105.276 |
| Etotal =-11795.064 grad(E)=13.201 E(BOND)=496.270 E(ANGL)=408.248 |
| E(DIHE)=572.506 E(IMPR)=90.159 E(VDW )=629.688 E(ELEC)=-14391.293 |
| E(HARM)=383.390 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=12.849 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10501.052 E(kin)=1228.105 temperature=99.832 |
| Etotal =-11729.157 grad(E)=14.037 E(BOND)=540.243 E(ANGL)=436.084 |
| E(DIHE)=570.464 E(IMPR)=86.970 E(VDW )=682.616 E(ELEC)=-14443.100 |
| E(HARM)=379.356 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=15.981 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.456 E(kin)=69.992 temperature=5.690 |
| Etotal =66.655 grad(E)=1.250 E(BOND)=54.720 E(ANGL)=30.575 |
| E(DIHE)=2.827 E(IMPR)=1.441 E(VDW )=36.865 E(ELEC)=34.194 |
| E(HARM)=4.782 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=1.526 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10569.201 E(kin)=1178.005 temperature=95.759 |
| Etotal =-11747.205 grad(E)=13.833 E(BOND)=538.607 E(ANGL)=417.895 |
| E(DIHE)=563.764 E(IMPR)=81.967 E(VDW )=672.740 E(ELEC)=-14403.629 |
| E(HARM)=364.995 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=14.489 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=267.636 E(kin)=135.529 temperature=11.017 |
| Etotal =196.207 grad(E)=1.801 E(BOND)=62.068 E(ANGL)=47.766 |
| E(DIHE)=5.310 E(IMPR)=4.921 E(VDW )=32.722 E(ELEC)=79.591 |
| E(HARM)=92.562 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.872 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 405760 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 405879 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10572.449 E(kin)=1192.470 temperature=96.935 |
| Etotal =-11764.919 grad(E)=14.392 E(BOND)=554.149 E(ANGL)=419.093 |
| E(DIHE)=567.384 E(IMPR)=80.690 E(VDW )=672.975 E(ELEC)=-14441.706 |
| E(HARM)=367.610 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=13.218 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10539.382 E(kin)=1241.080 temperature=100.887 |
| Etotal =-11780.462 grad(E)=13.966 E(BOND)=529.929 E(ANGL)=425.826 |
| E(DIHE)=571.538 E(IMPR)=86.315 E(VDW )=648.023 E(ELEC)=-14444.181 |
| E(HARM)=385.763 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=14.199 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=15.852 E(kin)=50.560 temperature=4.110 |
| Etotal =48.687 grad(E)=0.680 E(BOND)=41.097 E(ANGL)=18.485 |
| E(DIHE)=1.098 E(IMPR)=3.172 E(VDW )=8.913 E(ELEC)=19.392 |
| E(HARM)=7.720 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=3.227 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10561.746 E(kin)=1193.773 temperature=97.041 |
| Etotal =-11755.519 grad(E)=13.866 E(BOND)=536.437 E(ANGL)=419.877 |
| E(DIHE)=565.708 E(IMPR)=83.054 E(VDW )=666.561 E(ELEC)=-14413.767 |
| E(HARM)=370.187 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=14.417 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=232.274 E(kin)=123.130 temperature=10.009 |
| Etotal =172.258 grad(E)=1.597 E(BOND)=57.669 E(ANGL)=42.526 |
| E(DIHE)=5.725 E(IMPR)=4.921 E(VDW )=30.618 E(ELEC)=71.787 |
| E(HARM)=80.756 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=2.291 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50862 -21.12485 -7.66796
velocity [A/ps] : -0.02325 0.02590 0.02313
ang. mom. [amu A/ps] : -41030.92325 -28744.13859 55871.00634
kin. ener. [Kcal/mol] : 0.43062
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: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1609 atoms have been selected out of 4127
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50862 -21.12485 -7.66796
velocity [A/ps] : -0.00007 0.03241 -0.00242
ang. mom. [amu A/ps] : -30889.49630 -50475.78007 6202.42884
kin. ener. [Kcal/mol] : 0.26053
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50862 -21.12485 -7.66796
velocity [A/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)=-9657.212 E(kin)=2475.317 temperature=201.217 |
| Etotal =-12132.530 grad(E)=14.106 E(BOND)=554.149 E(ANGL)=419.093 |
| E(DIHE)=567.384 E(IMPR)=80.690 E(VDW )=672.975 E(ELEC)=-14441.706 |
| E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=13.218 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 405829 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 405974 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-8052.806 E(kin)=2320.092 temperature=188.599 |
| Etotal =-10372.898 grad(E)=23.381 E(BOND)=1033.404 E(ANGL)=732.504 |
| E(DIHE)=567.623 E(IMPR)=91.176 E(VDW )=594.487 E(ELEC)=-14171.807 |
| E(HARM)=761.892 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=13.503 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8676.291 E(kin)=2198.515 temperature=178.716 |
| Etotal =-10874.806 grad(E)=21.047 E(BOND)=885.305 E(ANGL)=646.161 |
| E(DIHE)=567.251 E(IMPR)=86.911 E(VDW )=656.063 E(ELEC)=-14337.083 |
| E(HARM)=600.440 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=17.146 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=518.833 E(kin)=156.673 temperature=12.736 |
| Etotal =430.477 grad(E)=1.897 E(BOND)=88.368 E(ANGL)=67.096 |
| E(DIHE)=2.076 E(IMPR)=4.216 E(VDW )=47.094 E(ELEC)=95.093 |
| E(HARM)=267.416 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=3.075 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 406239 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406238 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-8113.027 E(kin)=2410.407 temperature=195.941 |
| Etotal =-10523.434 grad(E)=23.509 E(BOND)=958.891 E(ANGL)=734.061 |
| E(DIHE)=568.971 E(IMPR)=90.125 E(VDW )=770.232 E(ELEC)=-14358.261 |
| E(HARM)=687.411 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=22.968 |
| 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)=-8072.314 E(kin)=2473.876 temperature=201.100 |
| Etotal =-10546.189 grad(E)=22.494 E(BOND)=960.832 E(ANGL)=705.344 |
| E(DIHE)=570.082 E(IMPR)=88.956 E(VDW )=687.819 E(ELEC)=-14271.613 |
| E(HARM)=691.330 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=17.495 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.215 E(kin)=85.071 temperature=6.915 |
| Etotal =85.711 grad(E)=1.112 E(BOND)=54.331 E(ANGL)=47.209 |
| E(DIHE)=1.671 E(IMPR)=0.861 E(VDW )=39.003 E(ELEC)=52.652 |
| E(HARM)=15.565 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=2.644 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-8374.302 E(kin)=2336.195 temperature=189.908 |
| Etotal =-10710.498 grad(E)=21.771 E(BOND)=923.068 E(ANGL)=675.752 |
| E(DIHE)=568.666 E(IMPR)=87.934 E(VDW )=671.941 E(ELEC)=-14304.348 |
| E(HARM)=645.885 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=17.320 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=475.509 E(kin)=186.675 temperature=15.175 |
| Etotal =351.178 grad(E)=1.715 E(BOND)=82.501 E(ANGL)=65.122 |
| E(DIHE)=2.357 E(IMPR)=3.210 E(VDW )=46.061 E(ELEC)=83.541 |
| E(HARM)=194.787 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=2.873 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 406215 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 405922 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-8110.484 E(kin)=2464.843 temperature=200.366 |
| Etotal =-10575.328 grad(E)=22.275 E(BOND)=938.689 E(ANGL)=678.348 |
| E(DIHE)=572.311 E(IMPR)=91.058 E(VDW )=641.771 E(ELEC)=-14162.631 |
| E(HARM)=640.899 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=20.337 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8121.916 E(kin)=2460.474 temperature=200.011 |
| Etotal =-10582.391 grad(E)=22.306 E(BOND)=948.321 E(ANGL)=701.846 |
| E(DIHE)=568.376 E(IMPR)=91.770 E(VDW )=685.638 E(ELEC)=-14246.035 |
| E(HARM)=646.146 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=18.136 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.286 E(kin)=71.937 temperature=5.848 |
| Etotal =70.919 grad(E)=0.930 E(BOND)=54.588 E(ANGL)=37.961 |
| E(DIHE)=1.920 E(IMPR)=1.659 E(VDW )=48.275 E(ELEC)=71.812 |
| E(HARM)=17.761 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=4.155 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-8290.174 E(kin)=2377.622 temperature=193.276 |
| Etotal =-10667.795 grad(E)=21.949 E(BOND)=931.486 E(ANGL)=684.450 |
| E(DIHE)=568.570 E(IMPR)=89.212 E(VDW )=676.507 E(ELEC)=-14284.910 |
| E(HARM)=645.972 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=17.592 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=406.181 E(kin)=168.490 temperature=13.696 |
| Etotal =295.873 grad(E)=1.520 E(BOND)=75.317 E(ANGL)=58.813 |
| E(DIHE)=2.225 E(IMPR)=3.325 E(VDW )=47.254 E(ELEC)=84.424 |
| E(HARM)=159.373 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=3.377 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 405738 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 405753 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 405828 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8161.385 E(kin)=2528.219 temperature=205.518 |
| Etotal =-10689.605 grad(E)=21.566 E(BOND)=925.973 E(ANGL)=643.062 |
| E(DIHE)=571.623 E(IMPR)=80.328 E(VDW )=698.360 E(ELEC)=-14271.732 |
| E(HARM)=638.027 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=20.932 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8124.211 E(kin)=2470.756 temperature=200.847 |
| Etotal =-10594.967 grad(E)=22.262 E(BOND)=945.518 E(ANGL)=690.222 |
| E(DIHE)=571.095 E(IMPR)=85.902 E(VDW )=674.857 E(ELEC)=-14231.793 |
| E(HARM)=648.561 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=16.933 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=11.457 E(kin)=50.347 temperature=4.093 |
| Etotal =51.969 grad(E)=0.639 E(BOND)=44.807 E(ANGL)=28.027 |
| E(DIHE)=1.713 E(IMPR)=2.924 E(VDW )=24.339 E(ELEC)=44.000 |
| E(HARM)=7.438 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=1.675 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-8248.683 E(kin)=2400.905 temperature=195.168 |
| Etotal =-10649.588 grad(E)=22.027 E(BOND)=934.994 E(ANGL)=685.893 |
| E(DIHE)=569.201 E(IMPR)=88.385 E(VDW )=676.094 E(ELEC)=-14271.631 |
| E(HARM)=646.619 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=17.427 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=359.075 E(kin)=153.466 temperature=12.475 |
| Etotal =259.471 grad(E)=1.362 E(BOND)=69.234 E(ANGL)=52.885 |
| E(DIHE)=2.375 E(IMPR)=3.533 E(VDW )=42.700 E(ELEC)=79.741 |
| E(HARM)=138.076 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=3.055 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50642 -21.12539 -7.66752
velocity [A/ps] : -0.02852 0.07612 0.03103
ang. mom. [amu A/ps] : 4265.51136 -95621.89548 39287.25097
kin. ener. [Kcal/mol] : 1.86694
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: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1609 atoms have been selected out of 4127
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50642 -21.12539 -7.66752
velocity [A/ps] : 0.03312 -0.00572 -0.02797
ang. mom. [amu A/ps] : -16634.24055 -41220.53262 -37766.36725
kin. ener. [Kcal/mol] : 0.47150
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50642 -21.12539 -7.66752
velocity [A/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)=-7618.274 E(kin)=3709.357 temperature=301.532 |
| Etotal =-11327.632 grad(E)=21.098 E(BOND)=925.973 E(ANGL)=643.062 |
| E(DIHE)=571.623 E(IMPR)=80.328 E(VDW )=698.360 E(ELEC)=-14271.732 |
| E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=20.932 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 405973 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406245 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-5559.240 E(kin)=3575.043 temperature=290.614 |
| Etotal =-9134.283 grad(E)=28.683 E(BOND)=1425.904 E(ANGL)=1002.432 |
| E(DIHE)=578.926 E(IMPR)=100.647 E(VDW )=597.804 E(ELEC)=-13916.144 |
| E(HARM)=1039.546 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=29.284 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6403.581 E(kin)=3353.097 temperature=272.572 |
| Etotal =-9756.677 grad(E)=26.742 E(BOND)=1256.934 E(ANGL)=920.151 |
| E(DIHE)=573.741 E(IMPR)=89.175 E(VDW )=697.770 E(ELEC)=-14119.411 |
| E(HARM)=796.374 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=24.173 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=682.284 E(kin)=179.206 temperature=14.568 |
| Etotal =587.978 grad(E)=1.678 E(BOND)=100.350 E(ANGL)=85.208 |
| E(DIHE)=3.462 E(IMPR)=6.621 E(VDW )=69.495 E(ELEC)=160.184 |
| E(HARM)=342.870 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=5.041 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 406238 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406407 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406364 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-5636.805 E(kin)=3682.233 temperature=299.327 |
| Etotal =-9319.039 grad(E)=29.113 E(BOND)=1367.486 E(ANGL)=1034.574 |
| E(DIHE)=580.813 E(IMPR)=99.076 E(VDW )=717.978 E(ELEC)=-14077.798 |
| E(HARM)=923.667 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=28.857 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5563.716 E(kin)=3706.853 temperature=301.328 |
| Etotal =-9270.569 grad(E)=28.398 E(BOND)=1375.632 E(ANGL)=995.256 |
| E(DIHE)=578.364 E(IMPR)=98.350 E(VDW )=678.501 E(ELEC)=-13996.713 |
| E(HARM)=971.995 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=23.417 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.880 E(kin)=56.418 temperature=4.586 |
| Etotal =71.724 grad(E)=0.620 E(BOND)=52.556 E(ANGL)=48.008 |
| E(DIHE)=1.957 E(IMPR)=2.351 E(VDW )=33.659 E(ELEC)=44.691 |
| E(HARM)=26.216 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=4.943 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-5983.649 E(kin)=3529.975 temperature=286.950 |
| Etotal =-9513.623 grad(E)=27.570 E(BOND)=1316.283 E(ANGL)=957.704 |
| E(DIHE)=576.053 E(IMPR)=93.763 E(VDW )=688.135 E(ELEC)=-14058.062 |
| E(HARM)=884.185 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=23.795 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=640.111 E(kin)=221.212 temperature=17.982 |
| Etotal =484.259 grad(E)=1.512 E(BOND)=99.692 E(ANGL)=78.694 |
| E(DIHE)=3.640 E(IMPR)=6.762 E(VDW )=55.444 E(ELEC)=132.634 |
| E(HARM)=258.523 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=5.006 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 406147 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406287 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-5599.186 E(kin)=3636.569 temperature=295.615 |
| Etotal =-9235.756 grad(E)=28.219 E(BOND)=1365.098 E(ANGL)=1024.627 |
| E(DIHE)=578.945 E(IMPR)=92.539 E(VDW )=662.972 E(ELEC)=-13959.275 |
| E(HARM)=970.755 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=20.031 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5645.309 E(kin)=3681.688 temperature=299.283 |
| Etotal =-9326.997 grad(E)=28.209 E(BOND)=1361.542 E(ANGL)=972.882 |
| E(DIHE)=580.031 E(IMPR)=93.246 E(VDW )=704.668 E(ELEC)=-13996.435 |
| E(HARM)=925.998 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=25.905 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.122 E(kin)=56.019 temperature=4.554 |
| Etotal =64.486 grad(E)=0.653 E(BOND)=43.366 E(ANGL)=44.072 |
| E(DIHE)=1.657 E(IMPR)=2.447 E(VDW )=21.944 E(ELEC)=47.379 |
| E(HARM)=22.548 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=3.591 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-5870.869 E(kin)=3580.546 temperature=291.061 |
| Etotal =-9451.415 grad(E)=27.783 E(BOND)=1331.369 E(ANGL)=962.763 |
| E(DIHE)=577.379 E(IMPR)=93.590 E(VDW )=693.646 E(ELEC)=-14037.519 |
| E(HARM)=898.122 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=24.498 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=546.636 E(kin)=196.936 temperature=16.009 |
| Etotal =406.772 grad(E)=1.325 E(BOND)=87.794 E(ANGL)=69.477 |
| E(DIHE)=3.642 E(IMPR)=5.704 E(VDW )=47.651 E(ELEC)=115.413 |
| E(HARM)=212.401 E(CDIH)=2.073 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 |
-------------------------------------------------------------------------------
NBONDS: found 406238 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406137 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406236 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5711.727 E(kin)=3785.573 temperature=307.727 |
| Etotal =-9497.300 grad(E)=27.513 E(BOND)=1292.552 E(ANGL)=948.356 |
| E(DIHE)=584.242 E(IMPR)=81.696 E(VDW )=675.454 E(ELEC)=-14006.908 |
| E(HARM)=888.105 E(CDIH)=11.284 E(NCS )=0.000 E(NOE )=27.919 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5624.829 E(kin)=3712.900 temperature=301.820 |
| Etotal =-9337.729 grad(E)=28.282 E(BOND)=1365.315 E(ANGL)=975.598 |
| E(DIHE)=584.934 E(IMPR)=92.978 E(VDW )=702.242 E(ELEC)=-14040.103 |
| E(HARM)=949.083 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=26.191 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.339 E(kin)=40.018 temperature=3.253 |
| Etotal =67.985 grad(E)=0.439 E(BOND)=44.719 E(ANGL)=24.923 |
| E(DIHE)=1.983 E(IMPR)=5.339 E(VDW )=18.775 E(ELEC)=51.013 |
| E(HARM)=33.168 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=5.272 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-5809.359 E(kin)=3613.634 temperature=293.751 |
| Etotal =-9422.993 grad(E)=27.908 E(BOND)=1339.856 E(ANGL)=965.972 |
| E(DIHE)=579.268 E(IMPR)=93.437 E(VDW )=695.795 E(ELEC)=-14038.165 |
| E(HARM)=910.862 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=24.921 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=485.747 E(kin)=181.033 temperature=14.716 |
| Etotal =357.319 grad(E)=1.188 E(BOND)=80.603 E(ANGL)=61.697 |
| E(DIHE)=4.651 E(IMPR)=5.621 E(VDW )=42.485 E(ELEC)=103.160 |
| E(HARM)=186.004 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=4.897 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.51204 -21.12370 -7.67095
velocity [A/ps] : 0.02324 0.01171 0.03983
ang. mom. [amu A/ps] : 249597.37446-177924.82639 96105.49495
kin. ener. [Kcal/mol] : 0.55811
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: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1609 atoms have been selected out of 4127
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.51204 -21.12370 -7.67095
velocity [A/ps] : -0.01522 0.00514 0.06445
ang. mom. [amu A/ps] : 304475.91350-127268.98369 43544.30771
kin. ener. [Kcal/mol] : 1.08790
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.51204 -21.12370 -7.67095
velocity [A/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)=-5419.502 E(kin)=4965.903 temperature=403.676 |
| Etotal =-10385.405 grad(E)=27.073 E(BOND)=1292.552 E(ANGL)=948.356 |
| E(DIHE)=584.242 E(IMPR)=81.696 E(VDW )=675.454 E(ELEC)=-14006.908 |
| E(HARM)=0.000 E(CDIH)=11.284 E(NCS )=0.000 E(NOE )=27.919 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 406341 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406566 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-2998.000 E(kin)=4794.574 temperature=389.749 |
| Etotal =-7792.575 grad(E)=33.898 E(BOND)=1936.460 E(ANGL)=1317.388 |
| E(DIHE)=583.557 E(IMPR)=111.244 E(VDW )=549.122 E(ELEC)=-13710.554 |
| E(HARM)=1381.006 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=35.733 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4020.452 E(kin)=4521.947 temperature=367.587 |
| Etotal =-8542.399 grad(E)=32.169 E(BOND)=1687.989 E(ANGL)=1187.994 |
| E(DIHE)=586.013 E(IMPR)=99.712 E(VDW )=684.704 E(ELEC)=-13875.864 |
| E(HARM)=1051.441 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=28.204 |
| 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 50 steps -----------------------
| E(kin)+E(total)=819.695 E(kin)=206.052 temperature=16.750 |
| Etotal =725.725 grad(E)=1.649 E(BOND)=130.618 E(ANGL)=94.946 |
| E(DIHE)=1.790 E(IMPR)=7.209 E(VDW )=82.037 E(ELEC)=149.879 |
| E(HARM)=464.085 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=3.991 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 406878 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406893 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406966 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-3133.739 E(kin)=4970.968 temperature=404.088 |
| Etotal =-8104.707 grad(E)=34.386 E(BOND)=1844.528 E(ANGL)=1318.535 |
| E(DIHE)=585.652 E(IMPR)=103.712 E(VDW )=699.264 E(ELEC)=-13888.102 |
| E(HARM)=1202.659 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=24.630 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3048.494 E(kin)=4949.414 temperature=402.336 |
| Etotal =-7997.908 grad(E)=33.871 E(BOND)=1836.691 E(ANGL)=1281.135 |
| E(DIHE)=587.235 E(IMPR)=105.800 E(VDW )=596.386 E(ELEC)=-13683.802 |
| E(HARM)=1240.909 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=31.109 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=67.444 E(kin)=76.387 temperature=6.209 |
| Etotal =102.408 grad(E)=0.695 E(BOND)=67.790 E(ANGL)=49.885 |
| E(DIHE)=5.082 E(IMPR)=4.735 E(VDW )=44.076 E(ELEC)=76.706 |
| E(HARM)=50.453 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=3.832 |
| E(COUP)=0.000 E(CARB)=0.000 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)=-3534.473 E(kin)=4735.680 temperature=384.961 |
| Etotal =-8270.153 grad(E)=33.020 E(BOND)=1762.340 E(ANGL)=1234.565 |
| E(DIHE)=586.624 E(IMPR)=102.756 E(VDW )=640.545 E(ELEC)=-13779.833 |
| E(HARM)=1146.175 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=29.656 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=757.892 E(kin)=264.250 temperature=21.481 |
| Etotal =585.405 grad(E)=1.525 E(BOND)=127.892 E(ANGL)=88.997 |
| E(DIHE)=3.859 E(IMPR)=6.816 E(VDW )=79.287 E(ELEC)=152.957 |
| E(HARM)=343.416 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=4.173 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 406936 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406810 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406483 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-3155.392 E(kin)=4901.499 temperature=398.441 |
| Etotal =-8056.891 grad(E)=33.676 E(BOND)=1800.191 E(ANGL)=1286.490 |
| E(DIHE)=594.683 E(IMPR)=92.126 E(VDW )=619.880 E(ELEC)=-13714.876 |
| E(HARM)=1224.193 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=35.328 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3167.875 E(kin)=4921.361 temperature=400.055 |
| Etotal =-8089.236 grad(E)=33.627 E(BOND)=1817.219 E(ANGL)=1266.476 |
| E(DIHE)=586.943 E(IMPR)=97.257 E(VDW )=701.692 E(ELEC)=-13789.294 |
| E(HARM)=1191.725 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=30.329 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=17.788 E(kin)=50.848 temperature=4.133 |
| Etotal =51.468 grad(E)=0.416 E(BOND)=41.833 E(ANGL)=37.861 |
| E(DIHE)=4.582 E(IMPR)=7.199 E(VDW )=42.077 E(ELEC)=66.191 |
| E(HARM)=17.073 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=6.248 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-3412.274 E(kin)=4797.574 temperature=389.993 |
| Etotal =-8209.848 grad(E)=33.223 E(BOND)=1780.633 E(ANGL)=1245.202 |
| E(DIHE)=586.730 E(IMPR)=100.923 E(VDW )=660.928 E(ELEC)=-13782.987 |
| E(HARM)=1161.358 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=29.881 |
| 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)=642.576 E(kin)=234.682 temperature=19.077 |
| Etotal =486.439 grad(E)=1.300 E(BOND)=110.258 E(ANGL)=77.359 |
| E(DIHE)=4.117 E(IMPR)=7.414 E(VDW )=74.913 E(ELEC)=130.681 |
| E(HARM)=281.392 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=4.972 |
| 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 406522 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406525 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406405 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3151.181 E(kin)=5031.593 temperature=409.016 |
| Etotal =-8182.774 grad(E)=33.048 E(BOND)=1791.552 E(ANGL)=1223.923 |
| E(DIHE)=593.854 E(IMPR)=98.451 E(VDW )=665.556 E(ELEC)=-13742.373 |
| E(HARM)=1157.421 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=22.425 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3135.723 E(kin)=4922.807 temperature=400.173 |
| Etotal =-8058.530 grad(E)=33.642 E(BOND)=1810.794 E(ANGL)=1276.825 |
| E(DIHE)=592.557 E(IMPR)=94.909 E(VDW )=632.535 E(ELEC)=-13707.336 |
| E(HARM)=1204.734 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=30.117 |
| 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)=12.240 E(kin)=49.128 temperature=3.994 |
| Etotal =50.217 grad(E)=0.482 E(BOND)=68.385 E(ANGL)=40.252 |
| E(DIHE)=1.774 E(IMPR)=3.702 E(VDW )=29.527 E(ELEC)=48.421 |
| E(HARM)=27.658 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=3.087 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-3343.136 E(kin)=4828.882 temperature=392.538 |
| Etotal =-8172.018 grad(E)=33.327 E(BOND)=1788.173 E(ANGL)=1253.108 |
| E(DIHE)=588.187 E(IMPR)=99.420 E(VDW )=653.829 E(ELEC)=-13764.074 |
| E(HARM)=1172.202 E(CDIH)=7.198 E(NCS )=0.000 E(NOE )=29.940 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=569.259 E(kin)=211.780 temperature=17.215 |
| Etotal =427.072 grad(E)=1.166 E(BOND)=102.261 E(ANGL)=71.280 |
| E(DIHE)=4.457 E(IMPR)=7.172 E(VDW )=67.662 E(ELEC)=120.280 |
| E(HARM)=244.806 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=4.575 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.51543 -21.12308 -7.67884
velocity [A/ps] : -0.01383 -0.05605 -0.00460
ang. mom. [amu A/ps] : 145612.41206-186681.48458-103097.02248
kin. ener. [Kcal/mol] : 0.82708
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: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
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 = $kharm) (not name h* and not resname ANI)
SELRPN: 1609 atoms have been selected out of 4127
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.51543 -21.12308 -7.67884
velocity [A/ps] : -0.00546 0.01216 0.00605
ang. mom. [amu A/ps] : 128429.12803-163674.64532 -3157.42888
kin. ener. [Kcal/mol] : 0.05281
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.51543 -21.12308 -7.67884
velocity [A/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)=-3368.864 E(kin)=5971.331 temperature=485.407 |
| Etotal =-9340.195 grad(E)=32.555 E(BOND)=1791.552 E(ANGL)=1223.923 |
| E(DIHE)=593.854 E(IMPR)=98.451 E(VDW )=665.556 E(ELEC)=-13742.373 |
| E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=22.425 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 406418 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406520 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406674 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.15000 ps --------------------------------
| E(kin)+E(total)=-375.880 E(kin)=5960.513 temperature=484.527 |
| Etotal =-6336.393 grad(E)=39.128 E(BOND)=2312.255 E(ANGL)=1671.587 |
| E(DIHE)=588.384 E(IMPR)=105.865 E(VDW )=486.732 E(ELEC)=-13269.950 |
| E(HARM)=1729.540 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=31.103 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1680.785 E(kin)=5660.254 temperature=460.119 |
| Etotal =-7341.039 grad(E)=36.779 E(BOND)=2096.137 E(ANGL)=1489.134 |
| E(DIHE)=589.961 E(IMPR)=105.746 E(VDW )=660.691 E(ELEC)=-13542.059 |
| E(HARM)=1216.918 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=36.897 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=972.717 E(kin)=199.845 temperature=16.245 |
| Etotal =870.681 grad(E)=1.696 E(BOND)=146.080 E(ANGL)=116.568 |
| E(DIHE)=4.220 E(IMPR)=5.112 E(VDW )=110.197 E(ELEC)=188.477 |
| E(HARM)=556.921 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=4.889 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 406684 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406828 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406815 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406744 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.30000 ps --------------------------------
| E(kin)+E(total)=-603.909 E(kin)=6182.952 temperature=502.609 |
| Etotal =-6786.861 grad(E)=38.759 E(BOND)=2238.005 E(ANGL)=1601.310 |
| E(DIHE)=575.385 E(IMPR)=101.531 E(VDW )=643.956 E(ELEC)=-13407.707 |
| E(HARM)=1419.348 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=31.523 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-459.570 E(kin)=6194.823 temperature=503.574 |
| Etotal =-6654.393 grad(E)=38.680 E(BOND)=2282.233 E(ANGL)=1602.385 |
| E(DIHE)=580.465 E(IMPR)=108.854 E(VDW )=573.180 E(ELEC)=-13306.956 |
| E(HARM)=1466.753 E(CDIH)=7.144 E(NCS )=0.000 E(NOE )=31.550 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=98.885 E(kin)=72.546 temperature=5.897 |
| Etotal =124.769 grad(E)=0.514 E(BOND)=59.510 E(ANGL)=45.266 |
| E(DIHE)=6.795 E(IMPR)=5.514 E(VDW )=62.072 E(ELEC)=74.664 |
| E(HARM)=85.163 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=2.215 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1070.177 E(kin)=5927.539 temperature=481.847 |
| Etotal =-6997.716 grad(E)=37.729 E(BOND)=2189.185 E(ANGL)=1545.759 |
| E(DIHE)=585.213 E(IMPR)=107.300 E(VDW )=616.936 E(ELEC)=-13424.508 |
| E(HARM)=1341.835 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=34.223 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=922.399 E(kin)=306.662 temperature=24.928 |
| Etotal =710.420 grad(E)=1.573 E(BOND)=145.253 E(ANGL)=105.000 |
| E(DIHE)=7.385 E(IMPR)=5.539 E(VDW )=99.563 E(ELEC)=185.385 |
| E(HARM)=417.506 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=4.642 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 406801 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406606 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406699 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.45000 ps --------------------------------
| E(kin)+E(total)=-608.957 E(kin)=6146.698 temperature=499.662 |
| Etotal =-6755.655 grad(E)=38.191 E(BOND)=2176.471 E(ANGL)=1589.466 |
| E(DIHE)=585.529 E(IMPR)=108.638 E(VDW )=654.727 E(ELEC)=-13317.096 |
| E(HARM)=1412.289 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=28.983 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-629.573 E(kin)=6150.002 temperature=499.931 |
| Etotal =-6779.575 grad(E)=38.385 E(BOND)=2248.266 E(ANGL)=1570.207 |
| E(DIHE)=583.626 E(IMPR)=99.884 E(VDW )=654.056 E(ELEC)=-13405.300 |
| E(HARM)=1428.667 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=32.955 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.387 E(kin)=49.382 temperature=4.014 |
| Etotal =49.414 grad(E)=0.353 E(BOND)=50.768 E(ANGL)=34.949 |
| E(DIHE)=7.564 E(IMPR)=2.974 E(VDW )=6.239 E(ELEC)=43.506 |
| E(HARM)=8.719 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=4.731 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-923.309 E(kin)=6001.693 temperature=487.875 |
| Etotal =-6925.002 grad(E)=37.948 E(BOND)=2208.879 E(ANGL)=1553.909 |
| E(DIHE)=584.684 E(IMPR)=104.828 E(VDW )=629.309 E(ELEC)=-13418.105 |
| E(HARM)=1370.779 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=33.800 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=781.289 E(kin)=272.956 temperature=22.188 |
| Etotal =589.790 grad(E)=1.337 E(BOND)=125.301 E(ANGL)=88.825 |
| E(DIHE)=7.483 E(IMPR)=5.968 E(VDW )=83.233 E(ELEC)=153.703 |
| E(HARM)=343.378 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=4.710 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 406956 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 407095 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 407175 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-608.557 E(kin)=6322.734 temperature=513.972 |
| Etotal =-6931.291 grad(E)=37.665 E(BOND)=2198.061 E(ANGL)=1503.506 |
| E(DIHE)=593.060 E(IMPR)=106.321 E(VDW )=640.848 E(ELEC)=-13423.548 |
| E(HARM)=1395.887 E(CDIH)=18.382 E(NCS )=0.000 E(NOE )=36.193 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-543.089 E(kin)=6154.760 temperature=500.318 |
| Etotal =-6697.849 grad(E)=38.524 E(BOND)=2263.092 E(ANGL)=1610.502 |
| E(DIHE)=596.754 E(IMPR)=108.206 E(VDW )=623.439 E(ELEC)=-13398.492 |
| E(HARM)=1456.918 E(CDIH)=9.561 E(NCS )=0.000 E(NOE )=32.169 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.716 E(kin)=64.836 temperature=5.271 |
| Etotal =71.070 grad(E)=0.331 E(BOND)=63.742 E(ANGL)=38.195 |
| E(DIHE)=3.965 E(IMPR)=2.774 E(VDW )=19.174 E(ELEC)=39.625 |
| E(HARM)=42.134 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=3.026 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-828.254 E(kin)=6039.960 temperature=490.986 |
| Etotal =-6868.214 grad(E)=38.092 E(BOND)=2222.432 E(ANGL)=1568.057 |
| E(DIHE)=587.702 E(IMPR)=105.672 E(VDW )=627.842 E(ELEC)=-13413.202 |
| E(HARM)=1392.314 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=33.393 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=696.529 E(kin)=247.634 temperature=20.130 |
| Etotal =521.370 grad(E)=1.196 E(BOND)=115.508 E(ANGL)=82.962 |
| E(DIHE)=8.558 E(IMPR)=5.548 E(VDW )=72.761 E(ELEC)=134.845 |
| E(HARM)=300.444 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=4.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.01619 -0.04682 0.06973
ang. mom. [amu A/ps] : 215383.17352 -41632.04972 112886.40151
kin. ener. [Kcal/mol] : 1.80400
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: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refy=y) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (refz=z) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
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, $kharm - 4))
X-PLOR> vector do (refx=x) (not resname ANI)
X-PLOR> vector do (refy=y) (not resname ANI)
X-PLOR> vector do (refz=z) (not resname ANI)
X-PLOR> end loop heat
X-PLOR>
X-PLOR>
X-PLOR>
X-PLOR> ! refinement at high T:
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 4127
SELRPN: 0 atoms have been selected out of 4127
CONS> end
X-PLOR>
X-PLOR> vector do (harm = 0) (not resname ANI)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.00682 -0.01623 0.00685
ang. mom. [amu A/ps] : 129134.96761 180913.03256 118283.71520
kin. ener. [Kcal/mol] : 0.08798
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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 10494 exclusions, 3543 interactions(1-4) and 6951 GB exclusions
NBONDS: found 407064 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)=-979.122 E(kin)=6161.936 temperature=500.901 |
| Etotal =-7141.058 grad(E)=37.133 E(BOND)=2198.061 E(ANGL)=1503.506 |
| E(DIHE)=1779.180 E(IMPR)=106.321 E(VDW )=640.848 E(ELEC)=-13423.548 |
| E(HARM)=0.000 E(CDIH)=18.382 E(NCS )=0.000 E(NOE )=36.193 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 406986 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406865 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 406917 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 407182 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-809.637 E(kin)=6218.689 temperature=505.514 |
| Etotal =-7028.326 grad(E)=37.232 E(BOND)=2147.360 E(ANGL)=1669.495 |
| E(DIHE)=1466.576 E(IMPR)=121.945 E(VDW )=367.143 E(ELEC)=-12864.403 |
| E(HARM)=0.000 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=51.453 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-818.832 E(kin)=6131.211 temperature=498.403 |
| Etotal =-6950.043 grad(E)=37.477 E(BOND)=2146.040 E(ANGL)=1709.259 |
| E(DIHE)=1603.616 E(IMPR)=120.637 E(VDW )=555.594 E(ELEC)=-13137.901 |
| E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=42.836 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=93.416 E(kin)=74.983 temperature=6.095 |
| Etotal =99.069 grad(E)=0.349 E(BOND)=52.774 E(ANGL)=57.889 |
| E(DIHE)=86.451 E(IMPR)=7.764 E(VDW )=133.004 E(ELEC)=196.692 |
| E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=8.581 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 407416 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 407668 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 408128 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 408570 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 409608 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1265.555 E(kin)=6132.122 temperature=498.477 |
| Etotal =-7397.677 grad(E)=37.347 E(BOND)=2125.901 E(ANGL)=1711.716 |
| E(DIHE)=1430.662 E(IMPR)=139.937 E(VDW )=401.027 E(ELEC)=-13264.542 |
| E(HARM)=0.000 E(CDIH)=12.256 E(NCS )=0.000 E(NOE )=45.367 |
| 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)=-1056.212 E(kin)=6207.072 temperature=504.570 |
| Etotal =-7263.284 grad(E)=36.999 E(BOND)=2095.145 E(ANGL)=1724.678 |
| E(DIHE)=1421.386 E(IMPR)=132.861 E(VDW )=375.017 E(ELEC)=-13071.244 |
| E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=48.176 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=150.335 E(kin)=47.648 temperature=3.873 |
| Etotal =149.778 grad(E)=0.422 E(BOND)=50.138 E(ANGL)=38.167 |
| E(DIHE)=15.722 E(IMPR)=5.445 E(VDW )=16.696 E(ELEC)=113.734 |
| E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=7.330 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-937.522 E(kin)=6169.141 temperature=501.487 |
| Etotal =-7106.664 grad(E)=37.238 E(BOND)=2120.593 E(ANGL)=1716.969 |
| E(DIHE)=1512.501 E(IMPR)=126.749 E(VDW )=465.305 E(ELEC)=-13104.572 |
| E(HARM)=0.000 E(CDIH)=10.286 E(NCS )=0.000 E(NOE )=45.506 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=172.484 E(kin)=73.383 temperature=5.965 |
| Etotal =201.629 grad(E)=0.455 E(BOND)=57.420 E(ANGL)=49.633 |
| E(DIHE)=110.283 E(IMPR)=9.073 E(VDW )=130.906 E(ELEC)=164.080 |
| E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=8.415 |
| 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 410327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 411225 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 412062 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 412969 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 413795 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1444.959 E(kin)=6189.322 temperature=503.127 |
| Etotal =-7634.281 grad(E)=36.531 E(BOND)=1999.854 E(ANGL)=1782.420 |
| E(DIHE)=1420.581 E(IMPR)=154.155 E(VDW )=421.809 E(ELEC)=-13467.246 |
| E(HARM)=0.000 E(CDIH)=11.997 E(NCS )=0.000 E(NOE )=42.149 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1358.293 E(kin)=6173.460 temperature=501.838 |
| Etotal =-7531.753 grad(E)=36.587 E(BOND)=2056.434 E(ANGL)=1715.752 |
| E(DIHE)=1425.956 E(IMPR)=140.810 E(VDW )=403.510 E(ELEC)=-13335.555 |
| E(HARM)=0.000 E(CDIH)=11.549 E(NCS )=0.000 E(NOE )=49.792 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=72.971 E(kin)=53.797 temperature=4.373 |
| Etotal =91.011 grad(E)=0.468 E(BOND)=43.473 E(ANGL)=45.744 |
| E(DIHE)=7.950 E(IMPR)=8.087 E(VDW )=16.711 E(ELEC)=62.123 |
| E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=4.019 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-1077.779 E(kin)=6170.581 temperature=501.604 |
| Etotal =-7248.360 grad(E)=37.021 E(BOND)=2099.207 E(ANGL)=1716.563 |
| E(DIHE)=1483.653 E(IMPR)=131.436 E(VDW )=444.707 E(ELEC)=-13181.567 |
| E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=46.935 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=246.886 E(kin)=67.520 temperature=5.489 |
| Etotal =264.612 grad(E)=0.552 E(BOND)=61.178 E(ANGL)=48.375 |
| E(DIHE)=98.964 E(IMPR)=10.982 E(VDW )=111.202 E(ELEC)=176.326 |
| E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=7.528 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 414914 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 416012 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 417241 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 418617 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-1549.936 E(kin)=6129.468 temperature=498.262 |
| Etotal =-7679.404 grad(E)=36.538 E(BOND)=2070.288 E(ANGL)=1814.726 |
| E(DIHE)=1348.985 E(IMPR)=153.369 E(VDW )=452.787 E(ELEC)=-13589.445 |
| E(HARM)=0.000 E(CDIH)=16.465 E(NCS )=0.000 E(NOE )=53.421 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-1504.846 E(kin)=6163.308 temperature=501.012 |
| Etotal =-7668.154 grad(E)=36.345 E(BOND)=2036.919 E(ANGL)=1726.178 |
| E(DIHE)=1387.454 E(IMPR)=144.098 E(VDW )=404.587 E(ELEC)=-13433.652 |
| E(HARM)=0.000 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=53.228 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.339 E(kin)=45.156 temperature=3.671 |
| Etotal =52.616 grad(E)=0.406 E(BOND)=44.179 E(ANGL)=48.300 |
| E(DIHE)=20.546 E(IMPR)=7.181 E(VDW )=29.672 E(ELEC)=55.759 |
| E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=5.308 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1184.546 E(kin)=6168.763 temperature=501.456 |
| Etotal =-7353.308 grad(E)=36.852 E(BOND)=2083.635 E(ANGL)=1718.967 |
| E(DIHE)=1459.603 E(IMPR)=134.602 E(VDW )=434.677 E(ELEC)=-13244.588 |
| E(HARM)=0.000 E(CDIH)=11.289 E(NCS )=0.000 E(NOE )=48.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=283.017 E(kin)=62.761 temperature=5.102 |
| Etotal =293.682 grad(E)=0.597 E(BOND)=63.423 E(ANGL)=48.535 |
| E(DIHE)=95.844 E(IMPR)=11.550 E(VDW )=98.977 E(ELEC)=189.764 |
| E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=7.548 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 420059 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 421288 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 422584 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 423874 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 425040 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 250 at 1.00000 ps --------------------------------
| E(kin)+E(total)=-1690.498 E(kin)=6182.970 temperature=502.611 |
| Etotal =-7873.468 grad(E)=35.546 E(BOND)=2011.265 E(ANGL)=1764.331 |
| E(DIHE)=1359.373 E(IMPR)=142.456 E(VDW )=536.125 E(ELEC)=-13774.109 |
| E(HARM)=0.000 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=77.557 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1609.623 E(kin)=6167.379 temperature=501.343 |
| Etotal =-7777.002 grad(E)=36.140 E(BOND)=2025.655 E(ANGL)=1780.695 |
| E(DIHE)=1350.359 E(IMPR)=150.473 E(VDW )=473.409 E(ELEC)=-13634.023 |
| E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=62.635 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=46.842 E(kin)=43.342 temperature=3.523 |
| Etotal =66.785 grad(E)=0.429 E(BOND)=43.134 E(ANGL)=42.403 |
| E(DIHE)=5.602 E(IMPR)=5.280 E(VDW )=23.644 E(ELEC)=64.648 |
| E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=6.824 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 250 steps -----------------------------
| E(kin)+E(total)=-1269.561 E(kin)=6168.486 temperature=501.433 |
| Etotal =-7438.047 grad(E)=36.709 E(BOND)=2072.039 E(ANGL)=1731.312 |
| E(DIHE)=1437.754 E(IMPR)=137.776 E(VDW )=442.423 E(ELEC)=-13322.475 |
| E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=51.333 |
| 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 250 steps -----------------------
| E(kin)+E(total)=305.661 E(kin)=59.390 temperature=4.828 |
| Etotal =314.029 grad(E)=0.635 E(BOND)=64.249 E(ANGL)=53.421 |
| E(DIHE)=96.253 E(IMPR)=12.353 E(VDW )=90.493 E(ELEC)=232.185 |
| E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=9.318 |
| 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 426451 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 428144 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 429523 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 430995 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 300 at 1.20000 ps --------------------------------
| E(kin)+E(total)=-1825.606 E(kin)=6085.158 temperature=494.660 |
| Etotal =-7910.764 grad(E)=36.081 E(BOND)=2120.140 E(ANGL)=1716.597 |
| E(DIHE)=1410.806 E(IMPR)=145.661 E(VDW )=581.867 E(ELEC)=-13943.741 |
| E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=45.419 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1769.148 E(kin)=6165.887 temperature=501.222 |
| Etotal =-7935.036 grad(E)=35.977 E(BOND)=2006.080 E(ANGL)=1729.590 |
| E(DIHE)=1376.547 E(IMPR)=141.723 E(VDW )=559.972 E(ELEC)=-13816.129 |
| E(HARM)=0.000 E(CDIH)=12.101 E(NCS )=0.000 E(NOE )=55.082 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=54.867 E(kin)=41.787 temperature=3.397 |
| Etotal =63.209 grad(E)=0.346 E(BOND)=45.894 E(ANGL)=36.436 |
| E(DIHE)=14.715 E(IMPR)=3.671 E(VDW )=36.125 E(ELEC)=77.128 |
| E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=9.516 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 300 steps -----------------------------
| E(kin)+E(total)=-1352.826 E(kin)=6168.053 temperature=501.398 |
| Etotal =-7520.879 grad(E)=36.587 E(BOND)=2061.046 E(ANGL)=1731.025 |
| E(DIHE)=1427.553 E(IMPR)=138.434 E(VDW )=462.015 E(ELEC)=-13404.751 |
| E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=51.958 |
| 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 300 steps -----------------------
| E(kin)+E(total)=336.190 E(kin)=56.844 temperature=4.621 |
| Etotal =342.271 grad(E)=0.656 E(BOND)=66.297 E(ANGL)=50.988 |
| E(DIHE)=90.978 E(IMPR)=11.471 E(VDW )=94.661 E(ELEC)=282.423 |
| E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=9.455 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 432618 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 434113 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 435780 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 437187 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 438611 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 350 at 1.40000 ps --------------------------------
| E(kin)+E(total)=-1942.855 E(kin)=6186.057 temperature=502.862 |
| Etotal =-8128.912 grad(E)=35.129 E(BOND)=1998.227 E(ANGL)=1663.771 |
| E(DIHE)=1397.793 E(IMPR)=160.311 E(VDW )=502.307 E(ELEC)=-13914.720 |
| E(HARM)=0.000 E(CDIH)=13.813 E(NCS )=0.000 E(NOE )=49.586 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1895.316 E(kin)=6166.251 temperature=501.252 |
| Etotal =-8061.567 grad(E)=35.840 E(BOND)=1995.663 E(ANGL)=1721.964 |
| E(DIHE)=1398.740 E(IMPR)=154.775 E(VDW )=525.181 E(ELEC)=-13926.962 |
| E(HARM)=0.000 E(CDIH)=13.961 E(NCS )=0.000 E(NOE )=55.110 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=54.044 E(kin)=42.668 temperature=3.468 |
| Etotal =61.815 grad(E)=0.347 E(BOND)=40.347 E(ANGL)=33.404 |
| E(DIHE)=7.206 E(IMPR)=6.592 E(VDW )=35.702 E(ELEC)=38.441 |
| E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=10.125 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 350 steps -----------------------------
| E(kin)+E(total)=-1430.324 E(kin)=6167.795 temperature=501.377 |
| Etotal =-7598.120 grad(E)=36.481 E(BOND)=2051.705 E(ANGL)=1729.731 |
| E(DIHE)=1423.437 E(IMPR)=140.768 E(VDW )=471.038 E(ELEC)=-13479.352 |
| E(HARM)=0.000 E(CDIH)=12.145 E(NCS )=0.000 E(NOE )=52.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 350 steps -----------------------
| E(kin)+E(total)=365.145 E(kin)=55.046 temperature=4.475 |
| Etotal =369.807 grad(E)=0.674 E(BOND)=67.256 E(ANGL)=48.968 |
| E(DIHE)=84.874 E(IMPR)=12.316 E(VDW )=91.385 E(ELEC)=319.330 |
| E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=9.617 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 439950 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 441258 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 442886 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 444508 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 400 at 1.60000 ps --------------------------------
| E(kin)+E(total)=-1894.591 E(kin)=6143.921 temperature=499.436 |
| Etotal =-8038.512 grad(E)=35.696 E(BOND)=2003.104 E(ANGL)=1701.236 |
| E(DIHE)=1385.531 E(IMPR)=155.152 E(VDW )=458.907 E(ELEC)=-13817.107 |
| E(HARM)=0.000 E(CDIH)=17.814 E(NCS )=0.000 E(NOE )=56.851 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1879.429 E(kin)=6145.026 temperature=499.526 |
| Etotal =-8024.454 grad(E)=35.875 E(BOND)=1992.599 E(ANGL)=1727.352 |
| E(DIHE)=1388.863 E(IMPR)=150.552 E(VDW )=492.235 E(ELEC)=-13843.544 |
| E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=55.536 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=31.669 E(kin)=43.688 temperature=3.551 |
| Etotal =45.490 grad(E)=0.200 E(BOND)=44.983 E(ANGL)=33.194 |
| E(DIHE)=11.933 E(IMPR)=4.841 E(VDW )=21.927 E(ELEC)=34.013 |
| E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=4.343 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 400 steps -----------------------------
| E(kin)+E(total)=-1486.462 E(kin)=6164.949 temperature=501.146 |
| Etotal =-7651.412 grad(E)=36.405 E(BOND)=2044.317 E(ANGL)=1729.433 |
| E(DIHE)=1419.115 E(IMPR)=141.991 E(VDW )=473.688 E(ELEC)=-13524.876 |
| E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=52.799 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 400 steps -----------------------
| E(kin)+E(total)=372.626 E(kin)=54.283 temperature=4.413 |
| Etotal =373.900 grad(E)=0.665 E(BOND)=67.772 E(ANGL)=47.291 |
| E(DIHE)=80.322 E(IMPR)=12.088 E(VDW )=86.120 E(ELEC)=322.299 |
| E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=9.184 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 445951 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 447120 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 448896 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 450327 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 450 at 1.80000 ps --------------------------------
| E(kin)+E(total)=-2005.990 E(kin)=6156.920 temperature=500.493 |
| Etotal =-8162.910 grad(E)=35.963 E(BOND)=1953.537 E(ANGL)=1771.689 |
| E(DIHE)=1378.523 E(IMPR)=152.512 E(VDW )=442.809 E(ELEC)=-13917.126 |
| E(HARM)=0.000 E(CDIH)=12.886 E(NCS )=0.000 E(NOE )=42.260 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1922.311 E(kin)=6166.413 temperature=501.265 |
| Etotal =-8088.723 grad(E)=35.832 E(BOND)=1982.688 E(ANGL)=1755.583 |
| E(DIHE)=1376.098 E(IMPR)=150.267 E(VDW )=486.804 E(ELEC)=-13911.287 |
| E(HARM)=0.000 E(CDIH)=13.814 E(NCS )=0.000 E(NOE )=57.308 |
| 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)=52.633 E(kin)=39.114 temperature=3.180 |
| Etotal =70.533 grad(E)=0.298 E(BOND)=50.654 E(ANGL)=28.883 |
| E(DIHE)=5.077 E(IMPR)=3.280 E(VDW )=39.058 E(ELEC)=55.373 |
| E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=8.965 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 450 steps -----------------------------
| E(kin)+E(total)=-1534.890 E(kin)=6165.112 temperature=501.159 |
| Etotal =-7700.002 grad(E)=36.341 E(BOND)=2037.469 E(ANGL)=1732.339 |
| E(DIHE)=1414.336 E(IMPR)=142.911 E(VDW )=475.145 E(ELEC)=-13567.811 |
| E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=53.300 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 450 steps -----------------------
| E(kin)+E(total)=377.481 E(kin)=52.815 temperature=4.293 |
| Etotal =379.089 grad(E)=0.660 E(BOND)=68.868 E(ANGL)=46.349 |
| E(DIHE)=76.944 E(IMPR)=11.741 E(VDW )=82.335 E(ELEC)=327.754 |
| E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=9.269 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 452166 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 453639 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 454830 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 456365 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 457670 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 500 at 2.00000 ps --------------------------------
| E(kin)+E(total)=-2039.758 E(kin)=6139.413 temperature=499.070 |
| Etotal =-8179.171 grad(E)=36.166 E(BOND)=1959.151 E(ANGL)=1777.765 |
| E(DIHE)=1380.253 E(IMPR)=148.250 E(VDW )=494.118 E(ELEC)=-14019.675 |
| E(HARM)=0.000 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=65.260 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2020.559 E(kin)=6154.781 temperature=500.319 |
| Etotal =-8175.340 grad(E)=35.676 E(BOND)=1967.377 E(ANGL)=1747.389 |
| E(DIHE)=1366.814 E(IMPR)=152.762 E(VDW )=503.349 E(ELEC)=-13982.270 |
| E(HARM)=0.000 E(CDIH)=14.588 E(NCS )=0.000 E(NOE )=54.651 |
| 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)=34.309 E(kin)=42.354 temperature=3.443 |
| Etotal =54.382 grad(E)=0.379 E(BOND)=41.640 E(ANGL)=35.025 |
| E(DIHE)=12.284 E(IMPR)=7.848 E(VDW )=21.379 E(ELEC)=47.800 |
| E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=10.497 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 500 steps -----------------------------
| E(kin)+E(total)=-1583.457 E(kin)=6164.079 temperature=501.075 |
| Etotal =-7747.536 grad(E)=36.275 E(BOND)=2030.460 E(ANGL)=1733.844 |
| E(DIHE)=1409.583 E(IMPR)=143.896 E(VDW )=477.966 E(ELEC)=-13609.257 |
| E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=53.435 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 500 steps -----------------------
| E(kin)+E(total)=386.768 E(kin)=51.957 temperature=4.224 |
| Etotal =387.258 grad(E)=0.668 E(BOND)=69.887 E(ANGL)=45.568 |
| E(DIHE)=74.476 E(IMPR)=11.788 E(VDW )=78.857 E(ELEC)=335.214 |
| E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=9.408 |
| 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 459083 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 460444 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 462050 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 463228 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 550 at 2.20000 ps --------------------------------
| E(kin)+E(total)=-2118.552 E(kin)=6130.278 temperature=498.327 |
| Etotal =-8248.830 grad(E)=36.243 E(BOND)=1973.736 E(ANGL)=1812.243 |
| E(DIHE)=1378.970 E(IMPR)=136.197 E(VDW )=421.930 E(ELEC)=-14024.964 |
| E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=39.299 |
| 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)=-2104.964 E(kin)=6161.832 temperature=500.893 |
| Etotal =-8266.796 grad(E)=35.574 E(BOND)=1956.220 E(ANGL)=1737.810 |
| E(DIHE)=1380.027 E(IMPR)=146.665 E(VDW )=463.044 E(ELEC)=-14019.463 |
| E(HARM)=0.000 E(CDIH)=12.598 E(NCS )=0.000 E(NOE )=56.303 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.834 E(kin)=49.588 temperature=4.031 |
| Etotal =56.142 grad(E)=0.542 E(BOND)=40.648 E(ANGL)=34.422 |
| E(DIHE)=8.215 E(IMPR)=6.886 E(VDW )=22.175 E(ELEC)=23.907 |
| E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=8.568 |
| 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 550 steps -----------------------------
| E(kin)+E(total)=-1630.867 E(kin)=6163.875 temperature=501.059 |
| Etotal =-7794.741 grad(E)=36.211 E(BOND)=2023.711 E(ANGL)=1734.205 |
| E(DIHE)=1406.896 E(IMPR)=144.148 E(VDW )=476.609 E(ELEC)=-13646.548 |
| E(HARM)=0.000 E(CDIH)=12.542 E(NCS )=0.000 E(NOE )=53.696 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 550 steps -----------------------
| E(kin)+E(total)=398.174 E(kin)=51.750 temperature=4.207 |
| Etotal =398.629 grad(E)=0.688 E(BOND)=71.034 E(ANGL)=44.684 |
| E(DIHE)=71.560 E(IMPR)=11.457 E(VDW )=75.606 E(ELEC)=340.752 |
| E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=9.371 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 464590 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 465980 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 467222 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 468696 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 600 at 2.40000 ps --------------------------------
| E(kin)+E(total)=-2174.230 E(kin)=6151.499 temperature=500.053 |
| Etotal =-8325.729 grad(E)=35.395 E(BOND)=1919.026 E(ANGL)=1759.947 |
| E(DIHE)=1327.568 E(IMPR)=151.149 E(VDW )=447.287 E(ELEC)=-14012.140 |
| E(HARM)=0.000 E(CDIH)=16.674 E(NCS )=0.000 E(NOE )=64.759 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2179.816 E(kin)=6155.749 temperature=500.398 |
| Etotal =-8335.565 grad(E)=35.433 E(BOND)=1953.359 E(ANGL)=1744.750 |
| E(DIHE)=1353.471 E(IMPR)=153.539 E(VDW )=482.804 E(ELEC)=-14087.957 |
| E(HARM)=0.000 E(CDIH)=13.327 E(NCS )=0.000 E(NOE )=51.142 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.159 E(kin)=38.297 temperature=3.113 |
| Etotal =39.872 grad(E)=0.376 E(BOND)=41.661 E(ANGL)=32.153 |
| E(DIHE)=16.735 E(IMPR)=8.044 E(VDW )=43.332 E(ELEC)=47.518 |
| E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=11.206 |
| 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 600 steps -----------------------------
| E(kin)+E(total)=-1676.612 E(kin)=6163.197 temperature=501.003 |
| Etotal =-7839.810 grad(E)=36.146 E(BOND)=2017.848 E(ANGL)=1735.083 |
| E(DIHE)=1402.444 E(IMPR)=144.930 E(VDW )=477.125 E(ELEC)=-13683.332 |
| E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=53.483 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 600 steps -----------------------
| E(kin)+E(total)=410.342 E(kin)=50.815 temperature=4.131 |
| Etotal =410.047 grad(E)=0.701 E(BOND)=71.750 E(ANGL)=43.874 |
| E(DIHE)=70.253 E(IMPR)=11.509 E(VDW )=73.480 E(ELEC)=348.580 |
| E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=9.564 |
| 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 469920 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 471341 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 472407 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 473622 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 474846 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 650 at 2.60000 ps --------------------------------
| E(kin)+E(total)=-2238.568 E(kin)=6157.088 temperature=500.507 |
| Etotal =-8395.656 grad(E)=35.130 E(BOND)=1881.703 E(ANGL)=1736.690 |
| E(DIHE)=1399.438 E(IMPR)=140.186 E(VDW )=472.139 E(ELEC)=-14073.683 |
| E(HARM)=0.000 E(CDIH)=14.993 E(NCS )=0.000 E(NOE )=32.878 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-2238.520 E(kin)=6159.333 temperature=500.689 |
| Etotal =-8397.853 grad(E)=35.236 E(BOND)=1935.844 E(ANGL)=1696.928 |
| E(DIHE)=1371.977 E(IMPR)=145.465 E(VDW )=419.687 E(ELEC)=-14038.355 |
| E(HARM)=0.000 E(CDIH)=13.373 E(NCS )=0.000 E(NOE )=57.228 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.820 E(kin)=46.704 temperature=3.797 |
| Etotal =48.642 grad(E)=0.444 E(BOND)=39.854 E(ANGL)=38.810 |
| E(DIHE)=17.875 E(IMPR)=6.272 E(VDW )=39.088 E(ELEC)=41.526 |
| E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=10.626 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 650 steps -----------------------------
| E(kin)+E(total)=-1719.836 E(kin)=6162.900 temperature=500.979 |
| Etotal =-7882.736 grad(E)=36.076 E(BOND)=2011.540 E(ANGL)=1732.148 |
| E(DIHE)=1400.101 E(IMPR)=144.971 E(VDW )=472.707 E(ELEC)=-13710.642 |
| E(HARM)=0.000 E(CDIH)=12.667 E(NCS )=0.000 E(NOE )=53.771 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 650 steps -----------------------
| E(kin)+E(total)=421.791 E(kin)=50.521 temperature=4.107 |
| Etotal =421.306 grad(E)=0.727 E(BOND)=73.156 E(ANGL)=44.678 |
| E(DIHE)=68.164 E(IMPR)=11.195 E(VDW )=73.046 E(ELEC)=348.200 |
| E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=9.701 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 475826 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 477248 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 478751 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 480132 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 700 at 2.80000 ps --------------------------------
| E(kin)+E(total)=-2298.574 E(kin)=6148.142 temperature=499.780 |
| Etotal =-8446.716 grad(E)=35.204 E(BOND)=1939.533 E(ANGL)=1694.683 |
| E(DIHE)=1380.101 E(IMPR)=149.506 E(VDW )=414.145 E(ELEC)=-14089.008 |
| E(HARM)=0.000 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=51.542 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2290.623 E(kin)=6158.157 temperature=500.594 |
| Etotal =-8448.780 grad(E)=35.260 E(BOND)=1934.589 E(ANGL)=1683.669 |
| E(DIHE)=1391.719 E(IMPR)=146.957 E(VDW )=417.215 E(ELEC)=-14083.794 |
| E(HARM)=0.000 E(CDIH)=14.397 E(NCS )=0.000 E(NOE )=46.467 |
| 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 50 steps -----------------------
| E(kin)+E(total)=32.113 E(kin)=47.196 temperature=3.837 |
| Etotal =54.510 grad(E)=0.491 E(BOND)=45.240 E(ANGL)=33.192 |
| E(DIHE)=6.028 E(IMPR)=5.916 E(VDW )=21.177 E(ELEC)=23.598 |
| E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=7.105 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 700 steps -----------------------------
| E(kin)+E(total)=-1760.607 E(kin)=6162.561 temperature=500.952 |
| Etotal =-7923.168 grad(E)=36.018 E(BOND)=2006.044 E(ANGL)=1728.686 |
| E(DIHE)=1399.502 E(IMPR)=145.113 E(VDW )=468.743 E(ELEC)=-13737.295 |
| E(HARM)=0.000 E(CDIH)=12.790 E(NCS )=0.000 E(NOE )=53.250 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 700 steps -----------------------
| E(kin)+E(total)=432.299 E(kin)=50.305 temperature=4.089 |
| Etotal =431.606 grad(E)=0.743 E(BOND)=74.219 E(ANGL)=45.696 |
| E(DIHE)=65.739 E(IMPR)=10.915 E(VDW )=72.048 E(ELEC)=349.082 |
| E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=9.723 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 480927 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482141 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 482889 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 484152 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 485456 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 750 at 3.00000 ps --------------------------------
| E(kin)+E(total)=-2354.654 E(kin)=6180.448 temperature=502.406 |
| Etotal =-8535.102 grad(E)=35.146 E(BOND)=1911.508 E(ANGL)=1713.888 |
| E(DIHE)=1341.073 E(IMPR)=160.459 E(VDW )=374.597 E(ELEC)=-14108.275 |
| E(HARM)=0.000 E(CDIH)=22.730 E(NCS )=0.000 E(NOE )=48.917 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2368.390 E(kin)=6158.716 temperature=500.639 |
| Etotal =-8527.106 grad(E)=35.239 E(BOND)=1932.226 E(ANGL)=1704.834 |
| E(DIHE)=1345.134 E(IMPR)=151.521 E(VDW )=439.694 E(ELEC)=-14164.374 |
| E(HARM)=0.000 E(CDIH)=14.234 E(NCS )=0.000 E(NOE )=49.625 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=39.756 E(kin)=56.572 temperature=4.599 |
| Etotal =62.505 grad(E)=0.495 E(BOND)=42.458 E(ANGL)=38.169 |
| E(DIHE)=14.752 E(IMPR)=4.068 E(VDW )=30.039 E(ELEC)=48.229 |
| E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=6.232 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 750 steps -----------------------------
| E(kin)+E(total)=-1801.126 E(kin)=6162.305 temperature=500.931 |
| Etotal =-7963.431 grad(E)=35.966 E(BOND)=2001.123 E(ANGL)=1727.095 |
| E(DIHE)=1395.877 E(IMPR)=145.540 E(VDW )=466.807 E(ELEC)=-13765.767 |
| E(HARM)=0.000 E(CDIH)=12.886 E(NCS )=0.000 E(NOE )=53.008 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 750 steps -----------------------
| E(kin)+E(total)=444.425 E(kin)=50.756 temperature=4.126 |
| Etotal =443.645 grad(E)=0.754 E(BOND)=74.836 E(ANGL)=45.623 |
| E(DIHE)=65.054 E(IMPR)=10.717 E(VDW )=70.410 E(ELEC)=353.891 |
| E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=9.573 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 486536 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 487574 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 488814 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 489473 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 800 at 3.20000 ps --------------------------------
| E(kin)+E(total)=-2375.062 E(kin)=6264.710 temperature=509.255 |
| Etotal =-8639.772 grad(E)=34.174 E(BOND)=1881.842 E(ANGL)=1657.195 |
| E(DIHE)=1358.131 E(IMPR)=143.958 E(VDW )=463.686 E(ELEC)=-14208.128 |
| E(HARM)=0.000 E(CDIH)=12.064 E(NCS )=0.000 E(NOE )=51.478 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2359.652 E(kin)=6153.899 temperature=500.248 |
| Etotal =-8513.551 grad(E)=35.241 E(BOND)=1925.414 E(ANGL)=1701.475 |
| E(DIHE)=1352.792 E(IMPR)=149.428 E(VDW )=424.756 E(ELEC)=-14129.938 |
| E(HARM)=0.000 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=51.635 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=41.972 E(kin)=51.401 temperature=4.178 |
| Etotal =64.711 grad(E)=0.406 E(BOND)=41.231 E(ANGL)=30.541 |
| E(DIHE)=6.027 E(IMPR)=8.650 E(VDW )=65.646 E(ELEC)=40.872 |
| E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=3.847 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 800 steps -----------------------------
| E(kin)+E(total)=-1836.033 E(kin)=6161.780 temperature=500.888 |
| Etotal =-7997.813 grad(E)=35.921 E(BOND)=1996.391 E(ANGL)=1725.494 |
| E(DIHE)=1393.185 E(IMPR)=145.783 E(VDW )=464.179 E(ELEC)=-13788.528 |
| E(HARM)=0.000 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=52.922 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 800 steps -----------------------
| E(kin)+E(total)=451.174 E(kin)=50.838 temperature=4.133 |
| Etotal =450.015 grad(E)=0.758 E(BOND)=75.449 E(ANGL)=45.256 |
| E(DIHE)=63.863 E(IMPR)=10.641 E(VDW )=70.856 E(ELEC)=353.958 |
| E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=9.324 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 490136 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 490893 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 491694 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 492244 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 850 at 3.40000 ps --------------------------------
| E(kin)+E(total)=-2432.965 E(kin)=6190.209 temperature=503.199 |
| Etotal =-8623.174 grad(E)=34.712 E(BOND)=1886.652 E(ANGL)=1680.358 |
| E(DIHE)=1336.487 E(IMPR)=144.774 E(VDW )=484.561 E(ELEC)=-14216.037 |
| E(HARM)=0.000 E(CDIH)=18.553 E(NCS )=0.000 E(NOE )=41.477 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2428.950 E(kin)=6157.870 temperature=500.570 |
| Etotal =-8586.820 grad(E)=35.058 E(BOND)=1924.809 E(ANGL)=1696.515 |
| E(DIHE)=1336.199 E(IMPR)=146.542 E(VDW )=501.458 E(ELEC)=-14256.443 |
| E(HARM)=0.000 E(CDIH)=13.709 E(NCS )=0.000 E(NOE )=50.392 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.211 E(kin)=42.144 temperature=3.426 |
| Etotal =43.973 grad(E)=0.468 E(BOND)=41.056 E(ANGL)=34.725 |
| E(DIHE)=14.230 E(IMPR)=5.112 E(VDW )=43.474 E(ELEC)=57.901 |
| E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=6.755 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 850 steps -----------------------------
| E(kin)+E(total)=-1870.911 E(kin)=6161.550 temperature=500.870 |
| Etotal =-8032.461 grad(E)=35.870 E(BOND)=1992.180 E(ANGL)=1723.789 |
| E(DIHE)=1389.833 E(IMPR)=145.828 E(VDW )=466.372 E(ELEC)=-13816.052 |
| E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=52.773 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 850 steps -----------------------
| E(kin)+E(total)=459.420 E(kin)=50.376 temperature=4.095 |
| Etotal =458.172 grad(E)=0.771 E(BOND)=75.766 E(ANGL)=45.222 |
| E(DIHE)=63.485 E(IMPR)=10.399 E(VDW )=70.096 E(ELEC)=360.881 |
| E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=9.212 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 493028 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 493805 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 494416 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 494884 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 900 at 3.60000 ps --------------------------------
| E(kin)+E(total)=-2425.991 E(kin)=6157.737 temperature=500.560 |
| Etotal =-8583.728 grad(E)=35.254 E(BOND)=1963.998 E(ANGL)=1744.605 |
| E(DIHE)=1320.514 E(IMPR)=152.787 E(VDW )=427.427 E(ELEC)=-14256.562 |
| E(HARM)=0.000 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=51.981 |
| 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)=-2394.539 E(kin)=6149.863 temperature=499.920 |
| Etotal =-8544.402 grad(E)=35.113 E(BOND)=1920.383 E(ANGL)=1726.698 |
| E(DIHE)=1346.851 E(IMPR)=150.734 E(VDW )=364.435 E(ELEC)=-14120.168 |
| E(HARM)=0.000 E(CDIH)=16.639 E(NCS )=0.000 E(NOE )=50.025 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.691 E(kin)=43.376 temperature=3.526 |
| Etotal =47.504 grad(E)=0.298 E(BOND)=40.149 E(ANGL)=42.743 |
| E(DIHE)=12.484 E(IMPR)=4.800 E(VDW )=52.581 E(ELEC)=66.475 |
| E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=8.839 |
| 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 900 steps -----------------------------
| E(kin)+E(total)=-1900.001 E(kin)=6160.900 temperature=500.817 |
| Etotal =-8060.902 grad(E)=35.828 E(BOND)=1988.191 E(ANGL)=1723.951 |
| E(DIHE)=1387.445 E(IMPR)=146.100 E(VDW )=460.708 E(ELEC)=-13832.948 |
| E(HARM)=0.000 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=52.621 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 900 steps -----------------------
| E(kin)+E(total)=462.349 E(kin)=50.085 temperature=4.071 |
| Etotal =460.582 grad(E)=0.772 E(BOND)=76.037 E(ANGL)=45.093 |
| E(DIHE)=62.546 E(IMPR)=10.231 E(VDW )=73.070 E(ELEC)=357.908 |
| E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=9.214 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 495513 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 496031 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 496278 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 496785 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 497265 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 950 at 3.80000 ps --------------------------------
| E(kin)+E(total)=-2498.424 E(kin)=6034.393 temperature=490.533 |
| Etotal =-8532.817 grad(E)=35.414 E(BOND)=1944.929 E(ANGL)=1738.155 |
| E(DIHE)=1316.012 E(IMPR)=145.510 E(VDW )=366.244 E(ELEC)=-14104.397 |
| E(HARM)=0.000 E(CDIH)=8.836 E(NCS )=0.000 E(NOE )=51.894 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2530.375 E(kin)=6157.351 temperature=500.528 |
| Etotal =-8687.726 grad(E)=34.884 E(BOND)=1909.475 E(ANGL)=1699.387 |
| E(DIHE)=1307.265 E(IMPR)=153.467 E(VDW )=394.624 E(ELEC)=-14214.471 |
| E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=49.995 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=44.514 E(kin)=53.934 temperature=4.384 |
| Etotal =57.782 grad(E)=0.321 E(BOND)=31.582 E(ANGL)=41.190 |
| E(DIHE)=13.367 E(IMPR)=7.691 E(VDW )=30.439 E(ELEC)=82.152 |
| E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=4.211 |
| 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 950 steps -----------------------------
| E(kin)+E(total)=-1933.179 E(kin)=6160.714 temperature=500.802 |
| Etotal =-8093.892 grad(E)=35.778 E(BOND)=1984.048 E(ANGL)=1722.658 |
| E(DIHE)=1383.225 E(IMPR)=146.488 E(VDW )=457.230 E(ELEC)=-13853.028 |
| E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=52.482 |
| 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 950 steps -----------------------
| E(kin)+E(total)=471.628 E(kin)=50.301 temperature=4.089 |
| Etotal =469.828 grad(E)=0.784 E(BOND)=76.412 E(ANGL)=45.230 |
| E(DIHE)=63.530 E(IMPR)=10.246 E(VDW )=72.971 E(ELEC)=359.123 |
| E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=9.039 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 497548 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 498015 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 498492 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 498965 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 499239 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1000 at 4.00000 ps --------------------------------
| E(kin)+E(total)=-2373.396 E(kin)=6206.891 temperature=504.555 |
| Etotal =-8580.288 grad(E)=34.719 E(BOND)=1894.804 E(ANGL)=1676.950 |
| E(DIHE)=1354.777 E(IMPR)=155.232 E(VDW )=306.243 E(ELEC)=-14034.622 |
| E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=59.617 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2410.947 E(kin)=6138.493 temperature=498.995 |
| Etotal =-8549.440 grad(E)=35.065 E(BOND)=1928.477 E(ANGL)=1689.227 |
| E(DIHE)=1336.297 E(IMPR)=153.492 E(VDW )=337.685 E(ELEC)=-14064.093 |
| E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=57.844 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.010 E(kin)=36.631 temperature=2.978 |
| Etotal =38.737 grad(E)=0.315 E(BOND)=28.405 E(ANGL)=25.807 |
| E(DIHE)=9.900 E(IMPR)=5.759 E(VDW )=19.110 E(ELEC)=24.613 |
| E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=3.397 |
| 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 1000 steps -----------------------------
| E(kin)+E(total)=-1957.067 E(kin)=6159.603 temperature=500.711 |
| Etotal =-8116.670 grad(E)=35.743 E(BOND)=1981.270 E(ANGL)=1720.987 |
| E(DIHE)=1380.878 E(IMPR)=146.838 E(VDW )=451.253 E(ELEC)=-13863.581 |
| E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=52.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1000 steps -----------------------
| E(kin)+E(total)=471.374 E(kin)=49.942 temperature=4.060 |
| Etotal =468.651 grad(E)=0.783 E(BOND)=75.722 E(ANGL)=45.054 |
| E(DIHE)=62.799 E(IMPR)=10.184 E(VDW )=75.866 E(ELEC)=353.082 |
| E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=8.919 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 499685 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 499947 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 500379 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 500597 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1050 at 4.20000 ps --------------------------------
| E(kin)+E(total)=-2318.087 E(kin)=6101.280 temperature=495.970 |
| Etotal =-8419.367 grad(E)=35.442 E(BOND)=1971.627 E(ANGL)=1659.253 |
| E(DIHE)=1303.797 E(IMPR)=160.139 E(VDW )=249.418 E(ELEC)=-13830.176 |
| E(HARM)=0.000 E(CDIH)=14.804 E(NCS )=0.000 E(NOE )=51.770 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2343.661 E(kin)=6142.332 temperature=499.307 |
| Etotal =-8485.993 grad(E)=35.266 E(BOND)=1927.999 E(ANGL)=1694.118 |
| E(DIHE)=1317.551 E(IMPR)=157.488 E(VDW )=276.550 E(ELEC)=-13918.449 |
| E(HARM)=0.000 E(CDIH)=12.051 E(NCS )=0.000 E(NOE )=46.699 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.861 E(kin)=42.595 temperature=3.463 |
| Etotal =50.252 grad(E)=0.379 E(BOND)=42.156 E(ANGL)=31.306 |
| E(DIHE)=16.545 E(IMPR)=4.029 E(VDW )=10.803 E(ELEC)=55.311 |
| E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=5.032 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1050 steps -----------------------------
| E(kin)+E(total)=-1975.476 E(kin)=6158.780 temperature=500.644 |
| Etotal =-8134.257 grad(E)=35.720 E(BOND)=1978.733 E(ANGL)=1719.707 |
| E(DIHE)=1377.863 E(IMPR)=147.345 E(VDW )=442.934 E(ELEC)=-13866.194 |
| E(HARM)=0.000 E(CDIH)=12.893 E(NCS )=0.000 E(NOE )=52.462 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1050 steps -----------------------
| E(kin)+E(total)=467.362 E(kin)=49.753 temperature=4.044 |
| Etotal =464.199 grad(E)=0.776 E(BOND)=75.327 E(ANGL)=44.862 |
| E(DIHE)=62.856 E(IMPR)=10.232 E(VDW )=82.893 E(ELEC)=344.982 |
| E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=8.868 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 500915 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501060 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501323 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501398 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1100 at 4.40000 ps --------------------------------
| E(kin)+E(total)=-2404.850 E(kin)=6167.933 temperature=501.388 |
| Etotal =-8572.783 grad(E)=35.078 E(BOND)=1950.696 E(ANGL)=1674.339 |
| E(DIHE)=1312.818 E(IMPR)=159.842 E(VDW )=314.070 E(ELEC)=-14052.135 |
| E(HARM)=0.000 E(CDIH)=12.692 E(NCS )=0.000 E(NOE )=54.895 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2376.547 E(kin)=6163.811 temperature=501.053 |
| Etotal =-8540.358 grad(E)=35.152 E(BOND)=1915.074 E(ANGL)=1710.512 |
| E(DIHE)=1309.729 E(IMPR)=153.168 E(VDW )=280.839 E(ELEC)=-13971.657 |
| E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=49.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=30.177 E(kin)=37.331 temperature=3.035 |
| Etotal =38.755 grad(E)=0.207 E(BOND)=31.383 E(ANGL)=29.451 |
| E(DIHE)=6.877 E(IMPR)=5.231 E(VDW )=53.731 E(ELEC)=65.133 |
| E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=2.975 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1100 steps -----------------------------
| E(kin)+E(total)=-1993.707 E(kin)=6159.009 temperature=500.663 |
| Etotal =-8152.716 grad(E)=35.694 E(BOND)=1975.840 E(ANGL)=1719.289 |
| E(DIHE)=1374.766 E(IMPR)=147.610 E(VDW )=435.566 E(ELEC)=-13870.988 |
| E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=52.323 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1100 steps -----------------------
| E(kin)+E(total)=464.241 E(kin)=49.267 temperature=4.005 |
| Etotal =461.422 grad(E)=0.768 E(BOND)=75.079 E(ANGL)=44.319 |
| E(DIHE)=63.046 E(IMPR)=10.132 E(VDW )=88.488 E(ELEC)=338.051 |
| E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=8.710 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 501793 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 501955 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502255 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502501 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 502578 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1150 at 4.60000 ps --------------------------------
| E(kin)+E(total)=-2473.344 E(kin)=6122.230 temperature=497.673 |
| Etotal =-8595.574 grad(E)=35.029 E(BOND)=1928.455 E(ANGL)=1657.058 |
| E(DIHE)=1305.127 E(IMPR)=143.794 E(VDW )=420.223 E(ELEC)=-14132.649 |
| E(HARM)=0.000 E(CDIH)=7.301 E(NCS )=0.000 E(NOE )=75.118 |
| 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)=-2484.126 E(kin)=6157.262 temperature=500.521 |
| Etotal =-8641.387 grad(E)=34.964 E(BOND)=1908.813 E(ANGL)=1693.141 |
| E(DIHE)=1303.323 E(IMPR)=148.198 E(VDW )=354.543 E(ELEC)=-14118.085 |
| E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=57.060 |
| 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)=55.507 E(kin)=44.055 temperature=3.581 |
| Etotal =62.852 grad(E)=0.223 E(BOND)=41.191 E(ANGL)=24.714 |
| E(DIHE)=10.532 E(IMPR)=4.401 E(VDW )=31.497 E(ELEC)=65.967 |
| E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=11.530 |
| 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 1150 steps -----------------------------
| E(kin)+E(total)=-2015.030 E(kin)=6158.933 temperature=500.657 |
| Etotal =-8173.962 grad(E)=35.662 E(BOND)=1972.925 E(ANGL)=1718.152 |
| E(DIHE)=1371.660 E(IMPR)=147.636 E(VDW )=432.043 E(ELEC)=-13881.731 |
| E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=52.529 |
| 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 1150 steps -----------------------
| E(kin)+E(total)=465.065 E(kin)=49.054 temperature=3.988 |
| Etotal =462.338 grad(E)=0.767 E(BOND)=75.182 E(ANGL)=43.975 |
| E(DIHE)=63.397 E(IMPR)=9.952 E(VDW )=88.351 E(ELEC)=334.721 |
| E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=8.904 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 502791 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503117 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503446 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503613 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1200 at 4.80000 ps --------------------------------
| E(kin)+E(total)=-2579.994 E(kin)=6146.431 temperature=499.641 |
| Etotal =-8726.425 grad(E)=34.377 E(BOND)=1867.858 E(ANGL)=1668.102 |
| E(DIHE)=1311.023 E(IMPR)=151.844 E(VDW )=373.372 E(ELEC)=-14151.804 |
| E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=46.346 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2505.501 E(kin)=6164.237 temperature=501.088 |
| Etotal =-8669.738 grad(E)=34.891 E(BOND)=1897.484 E(ANGL)=1675.890 |
| E(DIHE)=1306.493 E(IMPR)=146.073 E(VDW )=382.806 E(ELEC)=-14140.921 |
| E(HARM)=0.000 E(CDIH)=11.750 E(NCS )=0.000 E(NOE )=50.687 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=43.194 E(kin)=44.291 temperature=3.600 |
| Etotal =61.306 grad(E)=0.306 E(BOND)=32.390 E(ANGL)=29.397 |
| E(DIHE)=8.400 E(IMPR)=4.134 E(VDW )=26.952 E(ELEC)=33.487 |
| E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=11.138 |
| 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 1200 steps -----------------------------
| E(kin)+E(total)=-2035.466 E(kin)=6159.154 temperature=500.675 |
| Etotal =-8194.620 grad(E)=35.630 E(BOND)=1969.782 E(ANGL)=1716.391 |
| E(DIHE)=1368.944 E(IMPR)=147.571 E(VDW )=429.992 E(ELEC)=-13892.531 |
| E(HARM)=0.000 E(CDIH)=12.779 E(NCS )=0.000 E(NOE )=52.453 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1200 steps -----------------------
| E(kin)+E(total)=465.787 E(kin)=48.876 temperature=3.973 |
| Etotal =463.488 grad(E)=0.769 E(BOND)=75.417 E(ANGL)=44.278 |
| E(DIHE)=63.436 E(IMPR)=9.784 E(VDW )=87.222 E(ELEC)=331.812 |
| E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=9.016 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 503691 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504061 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504100 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504221 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504152 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1250 at 5.00000 ps --------------------------------
| E(kin)+E(total)=-2415.543 E(kin)=6134.513 temperature=498.672 |
| Etotal =-8550.056 grad(E)=34.829 E(BOND)=1900.050 E(ANGL)=1680.372 |
| E(DIHE)=1322.692 E(IMPR)=142.881 E(VDW )=385.979 E(ELEC)=-14037.375 |
| E(HARM)=0.000 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=44.206 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-2428.187 E(kin)=6130.933 temperature=498.381 |
| Etotal =-8559.120 grad(E)=35.003 E(BOND)=1905.127 E(ANGL)=1681.035 |
| E(DIHE)=1324.891 E(IMPR)=149.608 E(VDW )=359.035 E(ELEC)=-14038.027 |
| E(HARM)=0.000 E(CDIH)=10.719 E(NCS )=0.000 E(NOE )=48.492 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=57.217 E(kin)=45.619 temperature=3.708 |
| Etotal =49.691 grad(E)=0.317 E(BOND)=30.410 E(ANGL)=34.003 |
| E(DIHE)=13.095 E(IMPR)=7.610 E(VDW )=34.236 E(ELEC)=57.230 |
| E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=6.334 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1250 steps -----------------------------
| E(kin)+E(total)=-2051.175 E(kin)=6158.025 temperature=500.583 |
| Etotal =-8209.200 grad(E)=35.605 E(BOND)=1967.196 E(ANGL)=1714.977 |
| E(DIHE)=1367.182 E(IMPR)=147.652 E(VDW )=427.153 E(ELEC)=-13898.351 |
| E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=52.294 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1250 steps -----------------------
| E(kin)+E(total)=462.960 E(kin)=49.062 temperature=3.988 |
| Etotal =459.814 grad(E)=0.766 E(BOND)=75.218 E(ANGL)=44.456 |
| E(DIHE)=62.806 E(IMPR)=9.715 E(VDW )=86.854 E(ELEC)=326.557 |
| E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=8.958 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 504190 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504174 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504055 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504333 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1300 at 5.20000 ps --------------------------------
| E(kin)+E(total)=-2342.174 E(kin)=6134.831 temperature=498.698 |
| Etotal =-8477.005 grad(E)=35.396 E(BOND)=1943.280 E(ANGL)=1687.624 |
| E(DIHE)=1292.055 E(IMPR)=150.842 E(VDW )=220.879 E(ELEC)=-13840.813 |
| E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=53.306 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2369.527 E(kin)=6143.313 temperature=499.387 |
| Etotal =-8512.839 grad(E)=35.082 E(BOND)=1912.512 E(ANGL)=1686.244 |
| E(DIHE)=1322.149 E(IMPR)=153.581 E(VDW )=297.131 E(ELEC)=-13945.931 |
| E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=49.164 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.942 E(kin)=31.372 temperature=2.550 |
| Etotal =34.250 grad(E)=0.304 E(BOND)=27.282 E(ANGL)=30.122 |
| E(DIHE)=16.906 E(IMPR)=5.332 E(VDW )=40.156 E(ELEC)=64.586 |
| E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=3.855 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1300 steps -----------------------------
| E(kin)+E(total)=-2063.419 E(kin)=6157.459 temperature=500.537 |
| Etotal =-8220.878 grad(E)=35.585 E(BOND)=1965.093 E(ANGL)=1713.872 |
| E(DIHE)=1365.450 E(IMPR)=147.880 E(VDW )=422.152 E(ELEC)=-13900.181 |
| E(HARM)=0.000 E(CDIH)=12.681 E(NCS )=0.000 E(NOE )=52.174 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1300 steps -----------------------
| E(kin)+E(total)=458.092 E(kin)=48.584 temperature=3.949 |
| Etotal =454.699 grad(E)=0.760 E(BOND)=74.695 E(ANGL)=44.337 |
| E(DIHE)=62.280 E(IMPR)=9.651 E(VDW )=89.111 E(ELEC)=320.596 |
| E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=8.837 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 504123 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503830 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503762 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503901 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1350 at 5.40000 ps --------------------------------
| E(kin)+E(total)=-2320.740 E(kin)=6058.236 temperature=492.471 |
| Etotal =-8378.975 grad(E)=35.462 E(BOND)=1939.665 E(ANGL)=1726.106 |
| E(DIHE)=1321.577 E(IMPR)=144.763 E(VDW )=337.282 E(ELEC)=-13926.544 |
| E(HARM)=0.000 E(CDIH)=21.034 E(NCS )=0.000 E(NOE )=57.142 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2397.634 E(kin)=6146.295 temperature=499.629 |
| Etotal =-8543.929 grad(E)=34.940 E(BOND)=1900.600 E(ANGL)=1702.839 |
| E(DIHE)=1310.718 E(IMPR)=150.164 E(VDW )=258.212 E(ELEC)=-13939.846 |
| E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=58.851 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.429 E(kin)=41.158 temperature=3.346 |
| Etotal =55.925 grad(E)=0.243 E(BOND)=28.333 E(ANGL)=31.769 |
| E(DIHE)=17.449 E(IMPR)=4.785 E(VDW )=38.744 E(ELEC)=68.123 |
| E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=5.539 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1350 steps -----------------------------
| E(kin)+E(total)=-2075.797 E(kin)=6157.046 temperature=500.503 |
| Etotal =-8232.843 grad(E)=35.561 E(BOND)=1962.704 E(ANGL)=1713.463 |
| E(DIHE)=1363.423 E(IMPR)=147.965 E(VDW )=416.081 E(ELEC)=-13901.650 |
| E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=52.421 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1350 steps -----------------------
| E(kin)+E(total)=453.984 E(kin)=48.375 temperature=3.932 |
| Etotal =450.480 grad(E)=0.758 E(BOND)=74.504 E(ANGL)=43.985 |
| E(DIHE)=62.075 E(IMPR)=9.525 E(VDW )=93.063 E(ELEC)=314.965 |
| E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=8.827 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 503703 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503524 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503665 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503746 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1400 at 5.60000 ps --------------------------------
| E(kin)+E(total)=-2261.101 E(kin)=6157.290 temperature=500.523 |
| Etotal =-8418.391 grad(E)=35.127 E(BOND)=1870.294 E(ANGL)=1678.539 |
| E(DIHE)=1324.324 E(IMPR)=158.670 E(VDW )=257.084 E(ELEC)=-13767.107 |
| E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=50.320 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2268.261 E(kin)=6145.832 temperature=499.592 |
| Etotal =-8414.093 grad(E)=35.179 E(BOND)=1915.638 E(ANGL)=1746.258 |
| E(DIHE)=1308.956 E(IMPR)=150.372 E(VDW )=309.237 E(ELEC)=-13907.077 |
| E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=48.913 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=26.646 E(kin)=37.752 temperature=3.069 |
| Etotal =42.053 grad(E)=0.294 E(BOND)=30.222 E(ANGL)=45.922 |
| E(DIHE)=7.800 E(IMPR)=7.759 E(VDW )=22.194 E(ELEC)=42.190 |
| E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=7.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1400 steps -----------------------------
| E(kin)+E(total)=-2082.671 E(kin)=6156.645 temperature=500.471 |
| Etotal =-8239.316 grad(E)=35.547 E(BOND)=1961.023 E(ANGL)=1714.635 |
| E(DIHE)=1361.478 E(IMPR)=148.051 E(VDW )=412.265 E(ELEC)=-13901.844 |
| E(HARM)=0.000 E(CDIH)=12.781 E(NCS )=0.000 E(NOE )=52.296 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1400 steps -----------------------
| E(kin)+E(total)=447.260 E(kin)=48.081 temperature=3.909 |
| Etotal =443.710 grad(E)=0.749 E(BOND)=73.902 E(ANGL)=44.474 |
| E(DIHE)=61.806 E(IMPR)=9.478 E(VDW )=93.606 E(ELEC)=309.394 |
| E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=8.821 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 503770 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503619 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503706 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503699 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503560 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1450 at 5.80000 ps --------------------------------
| E(kin)+E(total)=-2322.220 E(kin)=6200.191 temperature=504.011 |
| Etotal =-8522.411 grad(E)=34.741 E(BOND)=1861.149 E(ANGL)=1714.942 |
| E(DIHE)=1296.135 E(IMPR)=153.040 E(VDW )=275.739 E(ELEC)=-13879.972 |
| E(HARM)=0.000 E(CDIH)=16.041 E(NCS )=0.000 E(NOE )=40.514 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2290.687 E(kin)=6158.197 temperature=500.597 |
| Etotal =-8448.884 grad(E)=35.205 E(BOND)=1916.791 E(ANGL)=1697.192 |
| E(DIHE)=1312.199 E(IMPR)=152.021 E(VDW )=331.077 E(ELEC)=-13921.389 |
| E(HARM)=0.000 E(CDIH)=9.692 E(NCS )=0.000 E(NOE )=53.533 |
| 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)=25.339 E(kin)=39.994 temperature=3.251 |
| Etotal =45.341 grad(E)=0.255 E(BOND)=30.393 E(ANGL)=39.146 |
| E(DIHE)=9.756 E(IMPR)=4.117 E(VDW )=43.732 E(ELEC)=64.660 |
| E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=6.098 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1450 steps -----------------------------
| E(kin)+E(total)=-2089.844 E(kin)=6156.699 temperature=500.475 |
| Etotal =-8246.543 grad(E)=35.536 E(BOND)=1959.498 E(ANGL)=1714.033 |
| E(DIHE)=1359.778 E(IMPR)=148.188 E(VDW )=409.465 E(ELEC)=-13902.517 |
| E(HARM)=0.000 E(CDIH)=12.674 E(NCS )=0.000 E(NOE )=52.339 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1450 steps -----------------------
| E(kin)+E(total)=441.142 E(kin)=47.826 temperature=3.888 |
| Etotal =437.748 grad(E)=0.740 E(BOND)=73.281 E(ANGL)=44.415 |
| E(DIHE)=61.420 E(IMPR)=9.373 E(VDW )=93.517 E(ELEC)=304.271 |
| E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=8.744 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 503439 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503342 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503301 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503383 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1500 at 6.00000 ps --------------------------------
| E(kin)+E(total)=-2288.892 E(kin)=6187.684 temperature=502.994 |
| Etotal =-8476.576 grad(E)=34.872 E(BOND)=1922.182 E(ANGL)=1689.629 |
| E(DIHE)=1328.428 E(IMPR)=161.215 E(VDW )=168.161 E(ELEC)=-13811.452 |
| E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=56.192 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2315.454 E(kin)=6146.678 temperature=499.661 |
| Etotal =-8462.132 grad(E)=35.199 E(BOND)=1921.842 E(ANGL)=1714.388 |
| E(DIHE)=1310.531 E(IMPR)=152.262 E(VDW )=276.711 E(ELEC)=-13905.879 |
| E(HARM)=0.000 E(CDIH)=12.707 E(NCS )=0.000 E(NOE )=55.305 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=17.898 E(kin)=31.503 temperature=2.561 |
| Etotal =37.105 grad(E)=0.299 E(BOND)=40.108 E(ANGL)=33.609 |
| E(DIHE)=7.789 E(IMPR)=4.921 E(VDW )=39.546 E(ELEC)=48.216 |
| E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=7.338 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 1500 steps -----------------------------
| E(kin)+E(total)=-2097.364 E(kin)=6156.365 temperature=500.448 |
| Etotal =-8253.729 grad(E)=35.524 E(BOND)=1958.243 E(ANGL)=1714.045 |
| E(DIHE)=1358.137 E(IMPR)=148.323 E(VDW )=405.040 E(ELEC)=-13902.630 |
| E(HARM)=0.000 E(CDIH)=12.675 E(NCS )=0.000 E(NOE )=52.437 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1500 steps -----------------------
| E(kin)+E(total)=435.626 E(kin)=47.407 temperature=3.854 |
| Etotal =432.180 grad(E)=0.733 E(BOND)=72.735 E(ANGL)=44.098 |
| E(DIHE)=61.048 E(IMPR)=9.288 E(VDW )=95.257 E(ELEC)=299.287 |
| E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=8.717 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 503348 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503430 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503352 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503428 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1550 at 6.20000 ps --------------------------------
| E(kin)+E(total)=-2288.743 E(kin)=6173.164 temperature=501.814 |
| Etotal =-8461.908 grad(E)=34.925 E(BOND)=1883.990 E(ANGL)=1721.964 |
| E(DIHE)=1311.059 E(IMPR)=152.615 E(VDW )=220.682 E(ELEC)=-13828.327 |
| E(HARM)=0.000 E(CDIH)=14.423 E(NCS )=0.000 E(NOE )=61.687 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2285.536 E(kin)=6150.890 temperature=500.003 |
| Etotal =-8436.427 grad(E)=35.228 E(BOND)=1911.522 E(ANGL)=1738.667 |
| E(DIHE)=1325.613 E(IMPR)=154.615 E(VDW )=189.814 E(ELEC)=-13827.908 |
| E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=60.274 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.032 E(kin)=39.191 temperature=3.186 |
| Etotal =42.465 grad(E)=0.283 E(BOND)=49.385 E(ANGL)=35.127 |
| E(DIHE)=9.348 E(IMPR)=4.185 E(VDW )=15.134 E(ELEC)=52.037 |
| E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=6.221 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1550 steps -----------------------------
| E(kin)+E(total)=-2103.434 E(kin)=6156.188 temperature=500.434 |
| Etotal =-8259.622 grad(E)=35.515 E(BOND)=1956.735 E(ANGL)=1714.839 |
| E(DIHE)=1357.088 E(IMPR)=148.526 E(VDW )=398.097 E(ELEC)=-13900.219 |
| E(HARM)=0.000 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=52.690 |
| 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 1550 steps -----------------------
| E(kin)+E(total)=429.848 E(kin)=47.174 temperature=3.835 |
| Etotal =426.444 grad(E)=0.724 E(BOND)=72.571 E(ANGL)=44.053 |
| E(DIHE)=60.353 E(IMPR)=9.235 E(VDW )=101.167 E(ELEC)=294.864 |
| E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=8.758 |
| 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 503520 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503635 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503843 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503740 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503654 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1600 at 6.40000 ps --------------------------------
| E(kin)+E(total)=-2313.046 E(kin)=6237.572 temperature=507.049 |
| Etotal =-8550.618 grad(E)=34.572 E(BOND)=1841.390 E(ANGL)=1694.604 |
| E(DIHE)=1285.944 E(IMPR)=162.608 E(VDW )=262.206 E(ELEC)=-13859.168 |
| E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=51.898 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2273.326 E(kin)=6155.094 temperature=500.345 |
| Etotal =-8428.420 grad(E)=35.234 E(BOND)=1911.124 E(ANGL)=1729.992 |
| E(DIHE)=1312.253 E(IMPR)=160.251 E(VDW )=208.801 E(ELEC)=-13820.075 |
| E(HARM)=0.000 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=57.301 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=40.957 E(kin)=46.749 temperature=3.800 |
| Etotal =60.684 grad(E)=0.278 E(BOND)=50.037 E(ANGL)=35.840 |
| E(DIHE)=9.242 E(IMPR)=7.519 E(VDW )=34.839 E(ELEC)=71.116 |
| E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=6.540 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1600 steps -----------------------------
| E(kin)+E(total)=-2108.744 E(kin)=6156.154 temperature=500.431 |
| Etotal =-8264.897 grad(E)=35.506 E(BOND)=1955.310 E(ANGL)=1715.313 |
| E(DIHE)=1355.687 E(IMPR)=148.893 E(VDW )=392.182 E(ELEC)=-13897.715 |
| E(HARM)=0.000 E(CDIH)=12.599 E(NCS )=0.000 E(NOE )=52.834 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1600 steps -----------------------
| E(kin)+E(total)=424.172 E(kin)=47.161 temperature=3.834 |
| Etotal =420.891 grad(E)=0.716 E(BOND)=72.410 E(ANGL)=43.898 |
| E(DIHE)=59.935 E(IMPR)=9.410 E(VDW )=105.060 E(ELEC)=290.827 |
| E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=8.735 |
| 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 503718 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503989 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504018 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504073 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1650 at 6.60000 ps --------------------------------
| E(kin)+E(total)=-2275.523 E(kin)=6240.527 temperature=507.290 |
| Etotal =-8516.050 grad(E)=35.183 E(BOND)=1901.058 E(ANGL)=1736.158 |
| E(DIHE)=1287.483 E(IMPR)=137.282 E(VDW )=255.485 E(ELEC)=-13886.684 |
| E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=40.634 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2277.594 E(kin)=6147.411 temperature=499.720 |
| Etotal =-8425.004 grad(E)=35.308 E(BOND)=1916.520 E(ANGL)=1722.435 |
| E(DIHE)=1292.304 E(IMPR)=148.834 E(VDW )=289.714 E(ELEC)=-13856.393 |
| E(HARM)=0.000 E(CDIH)=10.720 E(NCS )=0.000 E(NOE )=50.862 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.623 E(kin)=41.436 temperature=3.368 |
| Etotal =44.662 grad(E)=0.312 E(BOND)=44.554 E(ANGL)=37.109 |
| E(DIHE)=8.486 E(IMPR)=5.725 E(VDW )=27.667 E(ELEC)=49.905 |
| E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=7.101 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1650 steps -----------------------------
| E(kin)+E(total)=-2113.860 E(kin)=6155.889 temperature=500.409 |
| Etotal =-8269.749 grad(E)=35.500 E(BOND)=1954.135 E(ANGL)=1715.529 |
| E(DIHE)=1353.766 E(IMPR)=148.891 E(VDW )=389.077 E(ELEC)=-13896.463 |
| E(HARM)=0.000 E(CDIH)=12.542 E(NCS )=0.000 E(NOE )=52.775 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1650 steps -----------------------
| E(kin)+E(total)=418.721 E(kin)=47.022 temperature=3.822 |
| Etotal =415.445 grad(E)=0.708 E(BOND)=72.033 E(ANGL)=43.725 |
| E(DIHE)=60.030 E(IMPR)=9.319 E(VDW )=105.047 E(ELEC)=286.606 |
| E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=8.696 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 504237 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504337 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504566 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504635 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1700 at 6.80000 ps --------------------------------
| E(kin)+E(total)=-2254.866 E(kin)=6217.019 temperature=505.379 |
| Etotal =-8471.885 grad(E)=35.204 E(BOND)=1920.731 E(ANGL)=1743.673 |
| E(DIHE)=1279.929 E(IMPR)=147.878 E(VDW )=211.259 E(ELEC)=-13852.245 |
| E(HARM)=0.000 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=66.410 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2227.261 E(kin)=6148.070 temperature=499.774 |
| Etotal =-8375.330 grad(E)=35.436 E(BOND)=1929.696 E(ANGL)=1745.388 |
| E(DIHE)=1290.053 E(IMPR)=146.713 E(VDW )=268.479 E(ELEC)=-13829.546 |
| E(HARM)=0.000 E(CDIH)=10.858 E(NCS )=0.000 E(NOE )=63.027 |
| 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)=65.807 E(kin)=56.988 temperature=4.633 |
| Etotal =80.598 grad(E)=0.263 E(BOND)=46.663 E(ANGL)=29.911 |
| E(DIHE)=6.570 E(IMPR)=4.238 E(VDW )=39.451 E(ELEC)=50.316 |
| E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=9.363 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1700 steps -----------------------------
| E(kin)+E(total)=-2117.195 E(kin)=6155.659 temperature=500.391 |
| Etotal =-8272.854 grad(E)=35.498 E(BOND)=1953.416 E(ANGL)=1716.407 |
| E(DIHE)=1351.892 E(IMPR)=148.827 E(VDW )=385.530 E(ELEC)=-13894.494 |
| E(HARM)=0.000 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=53.076 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1700 steps -----------------------
| E(kin)+E(total)=413.116 E(kin)=47.363 temperature=3.850 |
| Etotal =409.912 grad(E)=0.699 E(BOND)=71.535 E(ANGL)=43.674 |
| E(DIHE)=60.123 E(IMPR)=9.217 E(VDW )=105.694 E(ELEC)=282.718 |
| E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=8.887 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 504533 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504403 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504428 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504225 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504330 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1750 at 7.00000 ps --------------------------------
| E(kin)+E(total)=-2417.295 E(kin)=6194.694 temperature=503.564 |
| Etotal =-8611.988 grad(E)=34.836 E(BOND)=1874.403 E(ANGL)=1654.976 |
| E(DIHE)=1321.810 E(IMPR)=161.675 E(VDW )=237.647 E(ELEC)=-13920.424 |
| E(HARM)=0.000 E(CDIH)=17.521 E(NCS )=0.000 E(NOE )=40.404 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2322.879 E(kin)=6169.629 temperature=501.526 |
| Etotal =-8492.508 grad(E)=35.265 E(BOND)=1923.992 E(ANGL)=1723.845 |
| E(DIHE)=1307.878 E(IMPR)=155.542 E(VDW )=248.452 E(ELEC)=-13916.139 |
| E(HARM)=0.000 E(CDIH)=12.992 E(NCS )=0.000 E(NOE )=50.929 |
| 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)=37.482 E(kin)=31.411 temperature=2.553 |
| Etotal =55.926 grad(E)=0.325 E(BOND)=43.953 E(ANGL)=36.497 |
| E(DIHE)=9.417 E(IMPR)=4.778 E(VDW )=15.544 E(ELEC)=40.943 |
| E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=5.818 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1750 steps -----------------------------
| E(kin)+E(total)=-2123.072 E(kin)=6156.058 temperature=500.423 |
| Etotal =-8279.130 grad(E)=35.492 E(BOND)=1952.575 E(ANGL)=1716.619 |
| E(DIHE)=1350.634 E(IMPR)=149.019 E(VDW )=381.613 E(ELEC)=-13895.113 |
| E(HARM)=0.000 E(CDIH)=12.507 E(NCS )=0.000 E(NOE )=53.015 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1750 steps -----------------------
| E(kin)+E(total)=408.660 E(kin)=47.040 temperature=3.824 |
| Etotal =405.777 grad(E)=0.693 E(BOND)=71.065 E(ANGL)=43.503 |
| E(DIHE)=59.731 E(IMPR)=9.189 E(VDW )=106.679 E(ELEC)=278.759 |
| E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=8.821 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 504386 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504339 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504461 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504519 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1800 at 7.20000 ps --------------------------------
| E(kin)+E(total)=-2399.040 E(kin)=6113.842 temperature=496.991 |
| Etotal =-8512.881 grad(E)=34.949 E(BOND)=1931.231 E(ANGL)=1726.353 |
| E(DIHE)=1320.946 E(IMPR)=155.553 E(VDW )=247.142 E(ELEC)=-13955.041 |
| E(HARM)=0.000 E(CDIH)=15.220 E(NCS )=0.000 E(NOE )=45.715 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2418.393 E(kin)=6146.926 temperature=499.681 |
| Etotal =-8565.319 grad(E)=35.018 E(BOND)=1905.322 E(ANGL)=1721.325 |
| E(DIHE)=1320.524 E(IMPR)=155.846 E(VDW )=253.195 E(ELEC)=-13985.203 |
| E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=51.104 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=10.569 E(kin)=38.678 temperature=3.144 |
| Etotal =42.554 grad(E)=0.413 E(BOND)=46.449 E(ANGL)=34.554 |
| E(DIHE)=6.057 E(IMPR)=4.778 E(VDW )=14.618 E(ELEC)=39.224 |
| E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=9.434 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1800 steps -----------------------------
| E(kin)+E(total)=-2131.276 E(kin)=6155.804 temperature=500.403 |
| Etotal =-8287.080 grad(E)=35.478 E(BOND)=1951.263 E(ANGL)=1716.750 |
| E(DIHE)=1349.798 E(IMPR)=149.208 E(VDW )=378.046 E(ELEC)=-13897.615 |
| E(HARM)=0.000 E(CDIH)=12.508 E(NCS )=0.000 E(NOE )=52.962 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1800 steps -----------------------
| E(kin)+E(total)=405.860 E(kin)=46.852 temperature=3.809 |
| Etotal =402.919 grad(E)=0.691 E(BOND)=70.924 E(ANGL)=43.287 |
| E(DIHE)=59.111 E(IMPR)=9.164 E(VDW )=107.311 E(ELEC)=275.336 |
| E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=8.844 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 504446 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504470 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504627 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504743 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505073 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1850 at 7.40000 ps --------------------------------
| E(kin)+E(total)=-2384.272 E(kin)=6132.236 temperature=498.487 |
| Etotal =-8516.508 grad(E)=35.251 E(BOND)=1948.254 E(ANGL)=1682.875 |
| E(DIHE)=1281.442 E(IMPR)=162.015 E(VDW )=333.420 E(ELEC)=-13981.595 |
| E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=48.408 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2378.218 E(kin)=6150.003 temperature=499.931 |
| Etotal =-8528.221 grad(E)=35.107 E(BOND)=1902.692 E(ANGL)=1758.910 |
| E(DIHE)=1304.500 E(IMPR)=161.197 E(VDW )=262.071 E(ELEC)=-13983.677 |
| E(HARM)=0.000 E(CDIH)=11.844 E(NCS )=0.000 E(NOE )=54.243 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=13.646 E(kin)=31.815 temperature=2.586 |
| Etotal =31.373 grad(E)=0.166 E(BOND)=41.447 E(ANGL)=27.682 |
| E(DIHE)=13.931 E(IMPR)=7.815 E(VDW )=41.379 E(ELEC)=45.275 |
| E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=5.194 |
| 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 1850 steps -----------------------------
| E(kin)+E(total)=-2137.950 E(kin)=6155.648 temperature=500.390 |
| Etotal =-8293.597 grad(E)=35.468 E(BOND)=1949.950 E(ANGL)=1717.890 |
| E(DIHE)=1348.574 E(IMPR)=149.532 E(VDW )=374.912 E(ELEC)=-13899.941 |
| E(HARM)=0.000 E(CDIH)=12.490 E(NCS )=0.000 E(NOE )=52.996 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1850 steps -----------------------
| E(kin)+E(total)=402.342 E(kin)=46.519 temperature=3.782 |
| Etotal =399.389 grad(E)=0.685 E(BOND)=70.730 E(ANGL)=43.480 |
| E(DIHE)=58.813 E(IMPR)=9.335 E(VDW )=107.724 E(ELEC)=272.050 |
| E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=8.768 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 505116 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505237 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505254 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505296 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1900 at 7.60000 ps --------------------------------
| E(kin)+E(total)=-2317.545 E(kin)=6084.353 temperature=494.594 |
| Etotal =-8401.898 grad(E)=35.377 E(BOND)=2007.775 E(ANGL)=1757.779 |
| E(DIHE)=1322.970 E(IMPR)=164.688 E(VDW )=291.028 E(ELEC)=-14005.905 |
| E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=49.231 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2361.769 E(kin)=6141.850 temperature=499.268 |
| Etotal =-8503.619 grad(E)=35.139 E(BOND)=1906.982 E(ANGL)=1724.696 |
| E(DIHE)=1300.666 E(IMPR)=158.959 E(VDW )=299.247 E(ELEC)=-13948.424 |
| E(HARM)=0.000 E(CDIH)=10.903 E(NCS )=0.000 E(NOE )=43.351 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=32.552 E(kin)=38.281 temperature=3.112 |
| Etotal =50.639 grad(E)=0.218 E(BOND)=46.984 E(ANGL)=32.185 |
| E(DIHE)=13.464 E(IMPR)=8.237 E(VDW )=31.124 E(ELEC)=36.024 |
| E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=2.718 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1900 steps -----------------------------
| E(kin)+E(total)=-2143.840 E(kin)=6155.285 temperature=500.360 |
| Etotal =-8299.124 grad(E)=35.460 E(BOND)=1948.819 E(ANGL)=1718.069 |
| E(DIHE)=1347.313 E(IMPR)=149.781 E(VDW )=372.920 E(ELEC)=-13901.217 |
| E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=52.742 |
| 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 1900 steps -----------------------
| E(kin)+E(total)=398.661 E(kin)=46.374 temperature=3.770 |
| Etotal =395.616 grad(E)=0.678 E(BOND)=70.544 E(ANGL)=43.235 |
| E(DIHE)=58.579 E(IMPR)=9.429 E(VDW )=107.104 E(ELEC)=268.622 |
| E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=8.800 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 505270 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505267 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505034 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505059 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 1950 at 7.80000 ps --------------------------------
| E(kin)+E(total)=-2298.358 E(kin)=6122.990 temperature=497.735 |
| Etotal =-8421.348 grad(E)=35.423 E(BOND)=1993.280 E(ANGL)=1755.195 |
| E(DIHE)=1297.369 E(IMPR)=150.744 E(VDW )=234.271 E(ELEC)=-13903.063 |
| E(HARM)=0.000 E(CDIH)=10.083 E(NCS )=0.000 E(NOE )=40.772 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2290.191 E(kin)=6149.543 temperature=499.894 |
| Etotal =-8439.734 grad(E)=35.261 E(BOND)=1913.624 E(ANGL)=1731.403 |
| E(DIHE)=1306.783 E(IMPR)=159.061 E(VDW )=240.065 E(ELEC)=-13854.318 |
| E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=50.060 |
| 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)=10.605 E(kin)=28.961 temperature=2.354 |
| Etotal =29.790 grad(E)=0.265 E(BOND)=44.236 E(ANGL)=30.414 |
| E(DIHE)=11.558 E(IMPR)=6.685 E(VDW )=20.212 E(ELEC)=51.372 |
| E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=5.393 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 1950 steps -----------------------------
| E(kin)+E(total)=-2147.592 E(kin)=6155.137 temperature=500.348 |
| Etotal =-8302.730 grad(E)=35.455 E(BOND)=1947.917 E(ANGL)=1718.411 |
| E(DIHE)=1346.274 E(IMPR)=150.019 E(VDW )=369.514 E(ELEC)=-13900.015 |
| E(HARM)=0.000 E(CDIH)=12.478 E(NCS )=0.000 E(NOE )=52.674 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 1950 steps -----------------------
| E(kin)+E(total)=394.200 E(kin)=46.019 temperature=3.741 |
| Etotal =391.172 grad(E)=0.672 E(BOND)=70.214 E(ANGL)=43.005 |
| E(DIHE)=58.206 E(IMPR)=9.483 E(VDW )=107.836 E(ELEC)=265.387 |
| E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=8.739 |
| 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 505352 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505428 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505226 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505245 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 2000 at 8.00000 ps --------------------------------
| E(kin)+E(total)=-2315.833 E(kin)=6075.072 temperature=493.840 |
| Etotal =-8390.905 grad(E)=35.767 E(BOND)=2051.879 E(ANGL)=1762.470 |
| E(DIHE)=1306.568 E(IMPR)=152.334 E(VDW )=286.230 E(ELEC)=-13986.726 |
| E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=32.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2354.430 E(kin)=6152.669 temperature=500.148 |
| Etotal =-8507.099 grad(E)=35.213 E(BOND)=1923.468 E(ANGL)=1722.557 |
| E(DIHE)=1292.103 E(IMPR)=154.865 E(VDW )=255.034 E(ELEC)=-13918.262 |
| E(HARM)=0.000 E(CDIH)=9.974 E(NCS )=0.000 E(NOE )=53.161 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.645 E(kin)=39.082 temperature=3.177 |
| Etotal =47.907 grad(E)=0.305 E(BOND)=55.018 E(ANGL)=35.434 |
| E(DIHE)=7.998 E(IMPR)=7.459 E(VDW )=53.783 E(ELEC)=53.328 |
| E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=10.399 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 2000 steps -----------------------------
| E(kin)+E(total)=-2152.763 E(kin)=6155.076 temperature=500.343 |
| Etotal =-8307.839 grad(E)=35.449 E(BOND)=1947.305 E(ANGL)=1718.514 |
| E(DIHE)=1344.920 E(IMPR)=150.140 E(VDW )=366.652 E(ELEC)=-13900.471 |
| E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=52.686 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 2000 steps -----------------------
| E(kin)+E(total)=390.615 E(kin)=45.860 temperature=3.728 |
| Etotal =387.641 grad(E)=0.666 E(BOND)=69.978 E(ANGL)=42.837 |
| E(DIHE)=58.107 E(IMPR)=9.468 E(VDW )=108.303 E(ELEC)=262.200 |
| E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=8.785 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
SELRPN: 0 atoms have been selected out of 4127
SELRPN: 0 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.00624 -0.01592 0.05033
ang. mom. [amu A/ps] : 315958.86416 116370.28565 -27540.05579
kin. ener. [Kcal/mol] : 0.69680
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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 10494 exclusions, 3543 interactions(1-4) and 6951 GB exclusions
NBONDS: found 505270 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)=-1308.627 E(kin)=6138.973 temperature=499.034 |
| Etotal =-7447.601 grad(E)=35.279 E(BOND)=2015.838 E(ANGL)=1809.836 |
| E(DIHE)=2177.614 E(IMPR)=213.268 E(VDW )=286.230 E(ELEC)=-13986.726 |
| E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=32.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 505134 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504941 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504845 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504737 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-1490.704 E(kin)=6143.979 temperature=499.441 |
| Etotal =-7634.683 grad(E)=35.400 E(BOND)=1978.517 E(ANGL)=1727.770 |
| E(DIHE)=2044.909 E(IMPR)=189.258 E(VDW )=230.815 E(ELEC)=-13879.640 |
| E(HARM)=0.000 E(CDIH)=15.169 E(NCS )=0.000 E(NOE )=58.519 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1399.245 E(kin)=6174.033 temperature=501.884 |
| Etotal =-7573.278 grad(E)=35.740 E(BOND)=1975.507 E(ANGL)=1753.605 |
| E(DIHE)=2091.768 E(IMPR)=193.095 E(VDW )=234.008 E(ELEC)=-13882.054 |
| E(HARM)=0.000 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=48.127 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=68.829 E(kin)=44.069 temperature=3.582 |
| Etotal =77.868 grad(E)=0.364 E(BOND)=56.843 E(ANGL)=30.826 |
| E(DIHE)=42.519 E(IMPR)=10.041 E(VDW )=53.837 E(ELEC)=70.927 |
| E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=8.238 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 504442 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504422 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504430 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504496 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504571 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1437.083 E(kin)=6176.161 temperature=502.057 |
| Etotal =-7613.243 grad(E)=35.346 E(BOND)=2025.722 E(ANGL)=1715.488 |
| E(DIHE)=2045.080 E(IMPR)=169.631 E(VDW )=374.280 E(ELEC)=-14012.221 |
| E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=57.175 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1450.531 E(kin)=6145.092 temperature=499.532 |
| Etotal =-7595.622 grad(E)=35.552 E(BOND)=1971.550 E(ANGL)=1729.543 |
| E(DIHE)=2045.054 E(IMPR)=182.070 E(VDW )=306.695 E(ELEC)=-13905.016 |
| E(HARM)=0.000 E(CDIH)=14.289 E(NCS )=0.000 E(NOE )=60.193 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.104 E(kin)=44.561 temperature=3.622 |
| Etotal =44.734 grad(E)=0.239 E(BOND)=47.126 E(ANGL)=31.632 |
| E(DIHE)=6.439 E(IMPR)=4.239 E(VDW )=54.945 E(ELEC)=68.954 |
| E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=6.497 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1424.888 E(kin)=6159.562 temperature=500.708 |
| Etotal =-7584.450 grad(E)=35.646 E(BOND)=1973.529 E(ANGL)=1741.574 |
| E(DIHE)=2068.411 E(IMPR)=187.583 E(VDW )=270.351 E(ELEC)=-13893.535 |
| E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=54.160 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=57.591 E(kin)=46.618 temperature=3.790 |
| Etotal =64.475 grad(E)=0.322 E(BOND)=52.248 E(ANGL)=33.469 |
| E(DIHE)=38.343 E(IMPR)=9.475 E(VDW )=65.419 E(ELEC)=70.883 |
| E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=9.562 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 504629 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504546 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504546 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504498 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-1503.753 E(kin)=6144.290 temperature=499.466 |
| Etotal =-7648.043 grad(E)=35.274 E(BOND)=1963.885 E(ANGL)=1749.487 |
| E(DIHE)=2023.595 E(IMPR)=169.725 E(VDW )=378.871 E(ELEC)=-13982.870 |
| E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=37.133 |
| 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 50 steps -----------------------------
| E(kin)+E(total)=-1487.715 E(kin)=6158.194 temperature=500.597 |
| Etotal =-7645.909 grad(E)=35.448 E(BOND)=1966.262 E(ANGL)=1744.571 |
| E(DIHE)=2030.495 E(IMPR)=175.146 E(VDW )=363.844 E(ELEC)=-13986.399 |
| E(HARM)=0.000 E(CDIH)=11.855 E(NCS )=0.000 E(NOE )=48.317 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.395 E(kin)=42.854 temperature=3.484 |
| Etotal =40.613 grad(E)=0.284 E(BOND)=48.666 E(ANGL)=22.550 |
| E(DIHE)=5.371 E(IMPR)=6.948 E(VDW )=16.081 E(ELEC)=31.994 |
| E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=6.631 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-1445.830 E(kin)=6159.106 temperature=500.671 |
| Etotal =-7604.937 grad(E)=35.580 E(BOND)=1971.106 E(ANGL)=1742.573 |
| E(DIHE)=2055.772 E(IMPR)=183.437 E(VDW )=301.516 E(ELEC)=-13924.490 |
| E(HARM)=0.000 E(CDIH)=12.937 E(NCS )=0.000 E(NOE )=52.212 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=56.807 E(kin)=45.403 temperature=3.691 |
| Etotal =64.502 grad(E)=0.324 E(BOND)=51.197 E(ANGL)=30.303 |
| E(DIHE)=36.183 E(IMPR)=10.503 E(VDW )=69.869 E(ELEC)=74.881 |
| E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=9.121 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 504262 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504089 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504042 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503701 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-1533.786 E(kin)=6111.850 temperature=496.829 |
| Etotal =-7645.636 grad(E)=35.606 E(BOND)=2008.712 E(ANGL)=1829.450 |
| E(DIHE)=2040.176 E(IMPR)=162.762 E(VDW )=275.437 E(ELEC)=-14023.442 |
| E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=53.518 |
| 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)=-1506.790 E(kin)=6154.681 temperature=500.311 |
| Etotal =-7661.471 grad(E)=35.457 E(BOND)=1960.481 E(ANGL)=1773.659 |
| E(DIHE)=2041.899 E(IMPR)=180.021 E(VDW )=351.040 E(ELEC)=-14035.523 |
| E(HARM)=0.000 E(CDIH)=14.860 E(NCS )=0.000 E(NOE )=52.094 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.687 E(kin)=37.295 temperature=3.032 |
| Etotal =41.087 grad(E)=0.192 E(BOND)=35.156 E(ANGL)=43.251 |
| E(DIHE)=12.310 E(IMPR)=8.724 E(VDW )=34.390 E(ELEC)=35.969 |
| E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=9.629 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-1461.070 E(kin)=6158.000 temperature=500.581 |
| Etotal =-7619.070 grad(E)=35.549 E(BOND)=1968.450 E(ANGL)=1750.345 |
| E(DIHE)=2052.304 E(IMPR)=182.583 E(VDW )=313.897 E(ELEC)=-13952.248 |
| E(HARM)=0.000 E(CDIH)=13.417 E(NCS )=0.000 E(NOE )=52.183 |
| 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 200 steps -----------------------
| E(kin)+E(total)=57.073 E(kin)=43.560 temperature=3.541 |
| Etotal =64.356 grad(E)=0.301 E(BOND)=47.917 E(ANGL)=36.573 |
| E(DIHE)=32.494 E(IMPR)=10.196 E(VDW )=66.459 E(ELEC)=82.707 |
| E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=9.251 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.00176 -0.01891 0.02986
ang. mom. [amu A/ps] : 27657.66503 53760.96336 125757.16527
kin. ener. [Kcal/mol] : 0.30880
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-1649.920 E(kin)=5911.289 temperature=480.526 |
| Etotal =-7561.209 grad(E)=35.103 E(BOND)=1971.318 E(ANGL)=1886.166 |
| E(DIHE)=2040.176 E(IMPR)=227.866 E(VDW )=275.437 E(ELEC)=-14023.442 |
| E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=53.518 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 503827 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503853 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503812 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503987 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-1962.649 E(kin)=5821.650 temperature=473.239 |
| Etotal =-7784.299 grad(E)=34.818 E(BOND)=1966.980 E(ANGL)=1691.225 |
| E(DIHE)=2015.529 E(IMPR)=208.041 E(VDW )=301.125 E(ELEC)=-14033.255 |
| E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=57.033 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1846.691 E(kin)=5880.139 temperature=477.994 |
| Etotal =-7726.830 grad(E)=34.942 E(BOND)=1925.651 E(ANGL)=1705.325 |
| E(DIHE)=2031.723 E(IMPR)=221.091 E(VDW )=272.278 E(ELEC)=-13947.890 |
| E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=51.814 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=82.818 E(kin)=60.750 temperature=4.938 |
| Etotal =83.086 grad(E)=0.522 E(BOND)=43.978 E(ANGL)=64.833 |
| E(DIHE)=19.927 E(IMPR)=6.774 E(VDW )=14.325 E(ELEC)=51.291 |
| E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=3.683 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 504019 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504054 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504116 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504084 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-1998.635 E(kin)=5877.639 temperature=477.791 |
| Etotal =-7876.274 grad(E)=34.743 E(BOND)=1947.192 E(ANGL)=1685.494 |
| E(DIHE)=2030.397 E(IMPR)=199.491 E(VDW )=322.135 E(ELEC)=-14117.280 |
| E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=43.912 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-1993.646 E(kin)=5849.550 temperature=475.507 |
| Etotal =-7843.195 grad(E)=34.693 E(BOND)=1906.990 E(ANGL)=1680.234 |
| E(DIHE)=2021.751 E(IMPR)=222.733 E(VDW )=293.760 E(ELEC)=-14031.773 |
| E(HARM)=0.000 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=51.631 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.769 E(kin)=39.439 temperature=3.206 |
| Etotal =42.231 grad(E)=0.403 E(BOND)=38.174 E(ANGL)=38.780 |
| E(DIHE)=10.872 E(IMPR)=11.841 E(VDW )=34.119 E(ELEC)=44.869 |
| E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=4.595 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-1920.168 E(kin)=5864.844 temperature=476.750 |
| Etotal =-7785.012 grad(E)=34.818 E(BOND)=1916.321 E(ANGL)=1692.779 |
| E(DIHE)=2026.737 E(IMPR)=221.912 E(VDW )=283.019 E(ELEC)=-13989.832 |
| E(HARM)=0.000 E(CDIH)=12.328 E(NCS )=0.000 E(NOE )=51.722 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=94.994 E(kin)=53.450 temperature=4.345 |
| Etotal =87.912 grad(E)=0.483 E(BOND)=42.222 E(ANGL)=54.872 |
| E(DIHE)=16.808 E(IMPR)=9.681 E(VDW )=28.284 E(ELEC)=63.884 |
| E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=4.165 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 504086 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503917 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503807 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 503772 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2046.744 E(kin)=5819.979 temperature=473.103 |
| Etotal =-7866.723 grad(E)=35.238 E(BOND)=1980.502 E(ANGL)=1734.500 |
| E(DIHE)=2026.882 E(IMPR)=216.068 E(VDW )=375.343 E(ELEC)=-14265.215 |
| E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=60.289 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2040.290 E(kin)=5849.196 temperature=475.478 |
| Etotal =-7889.486 grad(E)=34.640 E(BOND)=1901.295 E(ANGL)=1657.226 |
| E(DIHE)=2022.187 E(IMPR)=213.603 E(VDW )=373.415 E(ELEC)=-14120.831 |
| E(HARM)=0.000 E(CDIH)=10.608 E(NCS )=0.000 E(NOE )=53.011 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.768 E(kin)=43.408 temperature=3.529 |
| Etotal =44.985 grad(E)=0.463 E(BOND)=35.171 E(ANGL)=33.046 |
| E(DIHE)=9.272 E(IMPR)=9.342 E(VDW )=28.594 E(ELEC)=49.274 |
| E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=8.296 |
| 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 150 steps -----------------------------
| E(kin)+E(total)=-1960.209 E(kin)=5859.628 temperature=476.326 |
| Etotal =-7819.837 grad(E)=34.758 E(BOND)=1911.312 E(ANGL)=1680.928 |
| E(DIHE)=2025.220 E(IMPR)=219.142 E(VDW )=313.151 E(ELEC)=-14033.498 |
| E(HARM)=0.000 E(CDIH)=11.755 E(NCS )=0.000 E(NOE )=52.152 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=96.411 E(kin)=50.863 temperature=4.135 |
| Etotal =90.843 grad(E)=0.484 E(BOND)=40.632 E(ANGL)=51.500 |
| E(DIHE)=14.886 E(IMPR)=10.340 E(VDW )=51.203 E(ELEC)=85.695 |
| E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=5.906 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 503914 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504110 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504194 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504311 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 504215 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-2109.592 E(kin)=5812.395 temperature=472.487 |
| Etotal =-7921.986 grad(E)=34.907 E(BOND)=1916.683 E(ANGL)=1670.811 |
| E(DIHE)=2017.441 E(IMPR)=219.411 E(VDW )=368.735 E(ELEC)=-14178.478 |
| E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=53.383 |
| 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)=-2173.432 E(kin)=5850.599 temperature=475.592 |
| Etotal =-8024.031 grad(E)=34.467 E(BOND)=1878.316 E(ANGL)=1635.715 |
| E(DIHE)=2026.845 E(IMPR)=217.289 E(VDW )=337.774 E(ELEC)=-14183.054 |
| E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=51.698 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=47.788 E(kin)=58.305 temperature=4.740 |
| Etotal =60.553 grad(E)=0.347 E(BOND)=33.812 E(ANGL)=41.877 |
| E(DIHE)=6.455 E(IMPR)=9.928 E(VDW )=20.156 E(ELEC)=58.172 |
| E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=7.237 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2013.515 E(kin)=5857.371 temperature=476.143 |
| Etotal =-7870.886 grad(E)=34.686 E(BOND)=1903.063 E(ANGL)=1669.625 |
| E(DIHE)=2025.627 E(IMPR)=218.679 E(VDW )=319.307 E(ELEC)=-14070.887 |
| E(HARM)=0.000 E(CDIH)=11.662 E(NCS )=0.000 E(NOE )=52.039 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=126.755 E(kin)=52.967 temperature=4.306 |
| Etotal =122.163 grad(E)=0.470 E(BOND)=41.571 E(ANGL)=53.018 |
| E(DIHE)=13.308 E(IMPR)=10.270 E(VDW )=46.707 E(ELEC)=102.701 |
| E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=6.268 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.03299 0.00499 0.07746
ang. mom. [amu A/ps] :-192876.46392 33499.63713 67937.25508
kin. ener. [Kcal/mol] : 1.75420
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-2329.938 E(kin)=5492.782 temperature=446.506 |
| Etotal =-7822.720 grad(E)=34.532 E(BOND)=1882.194 E(ANGL)=1716.803 |
| E(DIHE)=2017.441 E(IMPR)=307.175 E(VDW )=368.735 E(ELEC)=-14178.478 |
| E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=53.383 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 504851 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505065 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505225 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 505315 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-2637.735 E(kin)=5511.227 temperature=448.005 |
| Etotal =-8148.962 grad(E)=33.739 E(BOND)=1867.661 E(ANGL)=1577.521 |
| E(DIHE)=2018.661 E(IMPR)=252.096 E(VDW )=291.004 E(ELEC)=-14227.650 |
| E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=58.382 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2541.571 E(kin)=5573.101 temperature=453.035 |
| Etotal =-8114.672 grad(E)=34.016 E(BOND)=1802.042 E(ANGL)=1602.027 |
| E(DIHE)=2026.041 E(IMPR)=248.857 E(VDW )=337.967 E(ELEC)=-14200.336 |
| E(HARM)=0.000 E(CDIH)=14.978 E(NCS )=0.000 E(NOE )=53.751 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=103.816 E(kin)=53.080 temperature=4.315 |
| Etotal =88.439 grad(E)=0.323 E(BOND)=41.957 E(ANGL)=34.936 |
| E(DIHE)=11.932 E(IMPR)=21.082 E(VDW )=26.191 E(ELEC)=25.260 |
| E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=6.135 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 505922 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 506329 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 506703 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507165 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-2733.779 E(kin)=5529.475 temperature=449.488 |
| Etotal =-8263.253 grad(E)=33.678 E(BOND)=1822.710 E(ANGL)=1567.475 |
| E(DIHE)=2012.292 E(IMPR)=224.023 E(VDW )=395.240 E(ELEC)=-14340.322 |
| E(HARM)=0.000 E(CDIH)=12.694 E(NCS )=0.000 E(NOE )=42.635 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2687.781 E(kin)=5548.308 temperature=451.019 |
| Etotal =-8236.089 grad(E)=33.746 E(BOND)=1780.714 E(ANGL)=1583.576 |
| E(DIHE)=2013.647 E(IMPR)=239.721 E(VDW )=304.319 E(ELEC)=-14217.704 |
| E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=49.595 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=42.811 E(kin)=39.845 temperature=3.239 |
| Etotal =55.140 grad(E)=0.322 E(BOND)=34.357 E(ANGL)=28.552 |
| E(DIHE)=12.752 E(IMPR)=13.463 E(VDW )=41.776 E(ELEC)=61.584 |
| E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=5.011 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-2614.676 E(kin)=5560.705 temperature=452.027 |
| Etotal =-8175.380 grad(E)=33.881 E(BOND)=1791.378 E(ANGL)=1592.802 |
| E(DIHE)=2019.844 E(IMPR)=244.289 E(VDW )=321.143 E(ELEC)=-14209.020 |
| E(HARM)=0.000 E(CDIH)=12.511 E(NCS )=0.000 E(NOE )=51.673 |
| 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 100 steps -----------------------
| E(kin)+E(total)=107.933 E(kin)=48.541 temperature=3.946 |
| Etotal =95.480 grad(E)=0.350 E(BOND)=39.801 E(ANGL)=33.211 |
| E(DIHE)=13.817 E(IMPR)=18.268 E(VDW )=38.713 E(ELEC)=47.862 |
| E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=5.974 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 507407 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507722 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507880 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 507930 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 508245 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-2820.384 E(kin)=5563.680 temperature=452.269 |
| Etotal =-8384.065 grad(E)=33.304 E(BOND)=1796.230 E(ANGL)=1553.666 |
| E(DIHE)=1996.402 E(IMPR)=228.645 E(VDW )=476.100 E(ELEC)=-14493.353 |
| E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=52.353 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-2751.569 E(kin)=5547.516 temperature=450.955 |
| Etotal =-8299.085 grad(E)=33.736 E(BOND)=1783.095 E(ANGL)=1568.307 |
| E(DIHE)=1999.884 E(IMPR)=234.731 E(VDW )=437.800 E(ELEC)=-14384.350 |
| E(HARM)=0.000 E(CDIH)=11.350 E(NCS )=0.000 E(NOE )=50.098 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=29.250 E(kin)=36.926 temperature=3.002 |
| Etotal =51.958 grad(E)=0.314 E(BOND)=29.017 E(ANGL)=30.808 |
| E(DIHE)=10.583 E(IMPR)=5.596 E(VDW )=29.019 E(ELEC)=70.489 |
| E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=8.783 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-2660.307 E(kin)=5556.308 temperature=451.670 |
| Etotal =-8216.615 grad(E)=33.833 E(BOND)=1788.617 E(ANGL)=1584.637 |
| E(DIHE)=2013.191 E(IMPR)=241.103 E(VDW )=360.028 E(ELEC)=-14267.463 |
| E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=51.148 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=110.526 E(kin)=45.431 temperature=3.693 |
| Etotal =101.873 grad(E)=0.345 E(BOND)=36.769 E(ANGL)=34.424 |
| E(DIHE)=15.910 E(IMPR)=15.913 E(VDW )=65.605 E(ELEC)=100.073 |
| E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=7.075 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 508707 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 508813 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 509089 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 509059 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-2856.306 E(kin)=5631.859 temperature=457.811 |
| Etotal =-8488.166 grad(E)=32.995 E(BOND)=1782.272 E(ANGL)=1536.052 |
| E(DIHE)=1991.759 E(IMPR)=214.722 E(VDW )=334.264 E(ELEC)=-14414.136 |
| E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=58.299 |
| 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)=-2790.177 E(kin)=5541.364 temperature=450.455 |
| Etotal =-8331.541 grad(E)=33.624 E(BOND)=1780.470 E(ANGL)=1579.161 |
| E(DIHE)=2012.449 E(IMPR)=225.509 E(VDW )=436.640 E(ELEC)=-14428.697 |
| E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=52.999 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.835 E(kin)=42.791 temperature=3.478 |
| Etotal =55.940 grad(E)=0.352 E(BOND)=28.281 E(ANGL)=34.867 |
| E(DIHE)=10.454 E(IMPR)=8.740 E(VDW )=38.026 E(ELEC)=26.273 |
| E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=4.489 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-2692.775 E(kin)=5552.572 temperature=451.366 |
| Etotal =-8245.347 grad(E)=33.781 E(BOND)=1786.580 E(ANGL)=1583.268 |
| E(DIHE)=2013.005 E(IMPR)=237.205 E(VDW )=379.181 E(ELEC)=-14307.772 |
| E(HARM)=0.000 E(CDIH)=11.575 E(NCS )=0.000 E(NOE )=51.611 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=111.948 E(kin)=45.251 temperature=3.678 |
| Etotal =105.083 grad(E)=0.358 E(BOND)=35.020 E(ANGL)=34.617 |
| E(DIHE)=14.740 E(IMPR)=15.957 E(VDW )=68.483 E(ELEC)=112.062 |
| E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=6.575 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.06618 -0.01083 0.00525
ang. mom. [amu A/ps] : -85751.62002 27812.76650 135526.31951
kin. ener. [Kcal/mol] : 1.11567
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-3309.499 E(kin)=5079.830 temperature=412.937 |
| Etotal =-8389.329 grad(E)=32.685 E(BOND)=1751.922 E(ANGL)=1579.350 |
| E(DIHE)=1991.759 E(IMPR)=300.610 E(VDW )=334.264 E(ELEC)=-14414.136 |
| E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=58.299 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 509282 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 509629 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 509560 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-3325.521 E(kin)=5245.625 temperature=426.414 |
| Etotal =-8571.146 grad(E)=32.655 E(BOND)=1770.876 E(ANGL)=1484.684 |
| E(DIHE)=1985.373 E(IMPR)=243.724 E(VDW )=350.048 E(ELEC)=-14471.443 |
| E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=55.648 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3244.750 E(kin)=5234.056 temperature=425.474 |
| Etotal =-8478.806 grad(E)=32.528 E(BOND)=1746.673 E(ANGL)=1490.344 |
| E(DIHE)=2005.446 E(IMPR)=260.004 E(VDW )=380.993 E(ELEC)=-14427.299 |
| E(HARM)=0.000 E(CDIH)=9.746 E(NCS )=0.000 E(NOE )=55.286 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=43.729 E(kin)=44.303 temperature=3.601 |
| Etotal =64.205 grad(E)=0.212 E(BOND)=28.002 E(ANGL)=32.406 |
| E(DIHE)=13.683 E(IMPR)=14.806 E(VDW )=16.103 E(ELEC)=29.687 |
| E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=3.487 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 509663 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 509682 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 509863 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510105 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510170 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-3400.641 E(kin)=5205.693 temperature=423.168 |
| Etotal =-8606.334 grad(E)=32.430 E(BOND)=1752.903 E(ANGL)=1444.381 |
| E(DIHE)=2004.790 E(IMPR)=228.970 E(VDW )=377.225 E(ELEC)=-14480.517 |
| E(HARM)=0.000 E(CDIH)=9.459 E(NCS )=0.000 E(NOE )=56.453 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3398.308 E(kin)=5236.114 temperature=425.641 |
| Etotal =-8634.421 grad(E)=32.272 E(BOND)=1732.709 E(ANGL)=1444.281 |
| E(DIHE)=2008.127 E(IMPR)=236.689 E(VDW )=387.877 E(ELEC)=-14506.295 |
| E(HARM)=0.000 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=51.029 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.522 E(kin)=25.543 temperature=2.076 |
| Etotal =22.684 grad(E)=0.194 E(BOND)=25.580 E(ANGL)=25.250 |
| E(DIHE)=13.589 E(IMPR)=8.908 E(VDW )=18.331 E(ELEC)=26.302 |
| E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=4.353 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-3321.529 E(kin)=5235.085 temperature=425.558 |
| Etotal =-8556.614 grad(E)=32.400 E(BOND)=1739.691 E(ANGL)=1467.312 |
| E(DIHE)=2006.787 E(IMPR)=248.347 E(VDW )=384.435 E(ELEC)=-14466.797 |
| E(HARM)=0.000 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=53.158 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=84.034 E(kin)=36.175 temperature=2.941 |
| Etotal =91.501 grad(E)=0.240 E(BOND)=27.713 E(ANGL)=37.072 |
| E(DIHE)=13.702 E(IMPR)=16.888 E(VDW )=17.593 E(ELEC)=48.442 |
| E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=4.481 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 510046 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510539 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510713 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 510955 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-3461.432 E(kin)=5241.344 temperature=426.066 |
| Etotal =-8702.776 grad(E)=32.339 E(BOND)=1716.321 E(ANGL)=1424.443 |
| E(DIHE)=2011.833 E(IMPR)=245.882 E(VDW )=386.669 E(ELEC)=-14567.668 |
| E(HARM)=0.000 E(CDIH)=9.701 E(NCS )=0.000 E(NOE )=70.043 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3437.931 E(kin)=5236.791 temperature=425.696 |
| Etotal =-8674.723 grad(E)=32.212 E(BOND)=1725.611 E(ANGL)=1442.745 |
| E(DIHE)=2003.464 E(IMPR)=246.891 E(VDW )=330.256 E(ELEC)=-14491.907 |
| E(HARM)=0.000 E(CDIH)=9.332 E(NCS )=0.000 E(NOE )=58.885 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=23.513 E(kin)=27.674 temperature=2.250 |
| Etotal =32.969 grad(E)=0.148 E(BOND)=26.730 E(ANGL)=23.479 |
| E(DIHE)=6.489 E(IMPR)=6.070 E(VDW )=25.226 E(ELEC)=33.986 |
| E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=8.100 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-3360.330 E(kin)=5235.654 temperature=425.604 |
| Etotal =-8595.983 grad(E)=32.337 E(BOND)=1734.998 E(ANGL)=1459.123 |
| E(DIHE)=2005.679 E(IMPR)=247.861 E(VDW )=366.375 E(ELEC)=-14475.167 |
| E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=55.067 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=88.899 E(kin)=33.591 temperature=2.731 |
| Etotal =95.099 grad(E)=0.231 E(BOND)=28.182 E(ANGL)=35.129 |
| E(DIHE)=11.902 E(IMPR)=14.244 E(VDW )=32.722 E(ELEC)=45.712 |
| E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=6.523 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 511457 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 511941 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 512481 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 512484 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-3525.156 E(kin)=5231.243 temperature=425.245 |
| Etotal =-8756.399 grad(E)=32.045 E(BOND)=1703.924 E(ANGL)=1472.483 |
| E(DIHE)=2007.950 E(IMPR)=242.953 E(VDW )=452.686 E(ELEC)=-14695.345 |
| E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=51.420 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3513.367 E(kin)=5234.961 temperature=425.548 |
| Etotal =-8748.329 grad(E)=32.113 E(BOND)=1719.175 E(ANGL)=1444.460 |
| E(DIHE)=2016.319 E(IMPR)=245.820 E(VDW )=427.199 E(ELEC)=-14664.859 |
| E(HARM)=0.000 E(CDIH)=8.874 E(NCS )=0.000 E(NOE )=54.684 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.342 E(kin)=26.968 temperature=2.192 |
| Etotal =32.507 grad(E)=0.209 E(BOND)=33.216 E(ANGL)=23.264 |
| E(DIHE)=7.514 E(IMPR)=5.905 E(VDW )=28.515 E(ELEC)=46.199 |
| E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=10.692 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-3398.589 E(kin)=5235.481 temperature=425.590 |
| Etotal =-8634.070 grad(E)=32.281 E(BOND)=1731.042 E(ANGL)=1455.457 |
| E(DIHE)=2008.339 E(IMPR)=247.351 E(VDW )=381.581 E(ELEC)=-14522.590 |
| E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=54.971 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=102.368 E(kin)=32.065 temperature=2.607 |
| Etotal =106.765 grad(E)=0.246 E(BOND)=30.306 E(ANGL)=33.184 |
| E(DIHE)=11.899 E(IMPR)=12.715 E(VDW )=41.231 E(ELEC)=94.062 |
| E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=7.779 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : 0.02753 0.04679 0.08764
ang. mom. [amu A/ps] : 6524.92167 87285.75942 78630.92561
kin. ener. [Kcal/mol] : 2.62073
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-3675.895 E(kin)=4970.266 temperature=404.031 |
| Etotal =-8646.161 grad(E)=31.808 E(BOND)=1675.202 E(ANGL)=1514.262 |
| E(DIHE)=2007.950 E(IMPR)=340.134 E(VDW )=452.686 E(ELEC)=-14695.345 |
| E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=51.420 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 513343 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 513689 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 514119 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-4113.380 E(kin)=4898.476 temperature=398.195 |
| Etotal =-9011.856 grad(E)=31.474 E(BOND)=1652.170 E(ANGL)=1353.701 |
| E(DIHE)=2046.197 E(IMPR)=233.786 E(VDW )=450.273 E(ELEC)=-14823.813 |
| E(HARM)=0.000 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=63.945 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-3925.177 E(kin)=4973.651 temperature=404.306 |
| Etotal =-8898.828 grad(E)=31.514 E(BOND)=1638.572 E(ANGL)=1414.584 |
| E(DIHE)=2023.483 E(IMPR)=279.603 E(VDW )=451.316 E(ELEC)=-14770.425 |
| E(HARM)=0.000 E(CDIH)=10.595 E(NCS )=0.000 E(NOE )=53.445 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=136.372 E(kin)=42.745 temperature=3.475 |
| Etotal =127.929 grad(E)=0.308 E(BOND)=33.682 E(ANGL)=42.645 |
| E(DIHE)=10.468 E(IMPR)=27.496 E(VDW )=22.958 E(ELEC)=47.080 |
| E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=5.632 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 514453 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 514869 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 515316 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 515768 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-4145.604 E(kin)=4934.478 temperature=401.121 |
| Etotal =-9080.082 grad(E)=31.037 E(BOND)=1649.880 E(ANGL)=1355.164 |
| E(DIHE)=2003.458 E(IMPR)=213.941 E(VDW )=538.272 E(ELEC)=-14911.903 |
| E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=64.824 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4140.397 E(kin)=4924.610 temperature=400.319 |
| Etotal =-9065.008 grad(E)=31.139 E(BOND)=1614.312 E(ANGL)=1351.897 |
| E(DIHE)=2015.480 E(IMPR)=239.382 E(VDW )=453.644 E(ELEC)=-14802.713 |
| E(HARM)=0.000 E(CDIH)=9.838 E(NCS )=0.000 E(NOE )=53.153 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.782 E(kin)=30.579 temperature=2.486 |
| Etotal =33.622 grad(E)=0.158 E(BOND)=24.246 E(ANGL)=25.314 |
| E(DIHE)=12.629 E(IMPR)=9.946 E(VDW )=40.764 E(ELEC)=40.645 |
| E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=9.164 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-4032.787 E(kin)=4949.131 temperature=402.313 |
| Etotal =-8981.918 grad(E)=31.326 E(BOND)=1626.442 E(ANGL)=1383.240 |
| E(DIHE)=2019.482 E(IMPR)=259.492 E(VDW )=452.480 E(ELEC)=-14786.569 |
| E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=53.299 |
| 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 100 steps -----------------------
| E(kin)+E(total)=145.313 E(kin)=44.524 temperature=3.619 |
| Etotal =125.108 grad(E)=0.308 E(BOND)=31.754 E(ANGL)=47.033 |
| E(DIHE)=12.270 E(IMPR)=28.843 E(VDW )=33.102 E(ELEC)=46.850 |
| E(HARM)=0.000 E(CDIH)=4.561 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 |
-------------------------------------------------------------------------------
NBONDS: found 516182 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 516694 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 517036 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 517089 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-4206.341 E(kin)=4935.083 temperature=401.171 |
| Etotal =-9141.423 grad(E)=31.121 E(BOND)=1629.967 E(ANGL)=1377.952 |
| E(DIHE)=2008.039 E(IMPR)=242.243 E(VDW )=500.910 E(ELEC)=-14952.401 |
| E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=47.452 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4139.408 E(kin)=4928.850 temperature=400.664 |
| Etotal =-9068.258 grad(E)=31.132 E(BOND)=1620.406 E(ANGL)=1390.899 |
| E(DIHE)=2013.993 E(IMPR)=233.200 E(VDW )=536.426 E(ELEC)=-14927.107 |
| E(HARM)=0.000 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=53.279 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=24.413 E(kin)=37.412 temperature=3.041 |
| Etotal =48.631 grad(E)=0.245 E(BOND)=25.295 E(ANGL)=24.622 |
| E(DIHE)=11.879 E(IMPR)=12.184 E(VDW )=13.961 E(ELEC)=39.167 |
| E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=5.476 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-4068.327 E(kin)=4942.370 temperature=401.763 |
| Etotal =-9010.698 grad(E)=31.262 E(BOND)=1624.430 E(ANGL)=1385.793 |
| E(DIHE)=2017.652 E(IMPR)=250.728 E(VDW )=480.462 E(ELEC)=-14833.415 |
| E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=53.292 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=129.623 E(kin)=43.354 temperature=3.524 |
| Etotal =113.489 grad(E)=0.303 E(BOND)=29.893 E(ANGL)=41.108 |
| E(DIHE)=12.414 E(IMPR)=27.526 E(VDW )=48.595 E(ELEC)=79.773 |
| E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=6.969 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 517419 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 517832 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 518478 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 518911 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-4225.497 E(kin)=5009.349 temperature=407.208 |
| Etotal =-9234.847 grad(E)=30.573 E(BOND)=1572.451 E(ANGL)=1331.470 |
| E(DIHE)=2033.318 E(IMPR)=240.697 E(VDW )=421.232 E(ELEC)=-14883.131 |
| E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=44.004 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4216.693 E(kin)=4924.047 temperature=400.274 |
| Etotal =-9140.740 grad(E)=30.983 E(BOND)=1601.267 E(ANGL)=1370.321 |
| E(DIHE)=2019.799 E(IMPR)=238.309 E(VDW )=408.951 E(ELEC)=-14839.548 |
| E(HARM)=0.000 E(CDIH)=10.051 E(NCS )=0.000 E(NOE )=50.109 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.940 E(kin)=25.801 temperature=2.097 |
| Etotal =25.502 grad(E)=0.130 E(BOND)=19.861 E(ANGL)=17.644 |
| E(DIHE)=9.626 E(IMPR)=4.779 E(VDW )=41.080 E(ELEC)=58.766 |
| E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=5.552 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-4105.419 E(kin)=4937.790 temperature=401.391 |
| Etotal =-9043.208 grad(E)=31.192 E(BOND)=1618.639 E(ANGL)=1381.925 |
| E(DIHE)=2018.189 E(IMPR)=247.624 E(VDW )=462.584 E(ELEC)=-14834.948 |
| E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=52.496 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=129.387 E(kin)=40.485 temperature=3.291 |
| Etotal =113.987 grad(E)=0.296 E(BOND)=29.486 E(ANGL)=37.284 |
| E(DIHE)=11.815 E(IMPR)=24.554 E(VDW )=56.141 E(ELEC)=75.121 |
| E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=6.785 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : 0.01714 -0.03668 -0.03450
ang. mom. [amu A/ps] : 6217.48314 -12754.70022 27997.57144
kin. ener. [Kcal/mol] : 0.69770
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-4461.417 E(kin)=4666.027 temperature=379.299 |
| Etotal =-9127.444 grad(E)=30.420 E(BOND)=1545.989 E(ANGL)=1369.055 |
| E(DIHE)=2033.318 E(IMPR)=336.975 E(VDW )=421.232 E(ELEC)=-14883.131 |
| E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=44.004 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 518913 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 519034 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 519318 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-4810.697 E(kin)=4631.251 temperature=376.472 |
| Etotal =-9441.947 grad(E)=30.084 E(BOND)=1541.288 E(ANGL)=1276.646 |
| E(DIHE)=2001.703 E(IMPR)=239.813 E(VDW )=439.022 E(ELEC)=-14997.557 |
| E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=49.272 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4674.402 E(kin)=4655.782 temperature=378.466 |
| Etotal =-9330.184 grad(E)=30.355 E(BOND)=1560.123 E(ANGL)=1306.405 |
| E(DIHE)=2015.918 E(IMPR)=262.689 E(VDW )=420.729 E(ELEC)=-14954.598 |
| E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=48.666 |
| 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 50 steps -----------------------
| E(kin)+E(total)=114.793 E(kin)=29.468 temperature=2.395 |
| Etotal =102.014 grad(E)=0.208 E(BOND)=19.021 E(ANGL)=33.102 |
| E(DIHE)=11.469 E(IMPR)=24.907 E(VDW )=19.610 E(ELEC)=42.920 |
| E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=4.706 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 519564 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 519626 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520085 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520325 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-4900.502 E(kin)=4642.171 temperature=377.360 |
| Etotal =-9542.673 grad(E)=29.976 E(BOND)=1569.884 E(ANGL)=1282.092 |
| E(DIHE)=1995.153 E(IMPR)=233.292 E(VDW )=524.664 E(ELEC)=-15217.468 |
| E(HARM)=0.000 E(CDIH)=10.560 E(NCS )=0.000 E(NOE )=59.149 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4852.749 E(kin)=4624.180 temperature=375.897 |
| Etotal =-9476.929 grad(E)=30.067 E(BOND)=1550.808 E(ANGL)=1298.718 |
| E(DIHE)=2001.344 E(IMPR)=246.974 E(VDW )=496.492 E(ELEC)=-15132.930 |
| E(HARM)=0.000 E(CDIH)=8.952 E(NCS )=0.000 E(NOE )=52.714 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.848 E(kin)=32.653 temperature=2.654 |
| Etotal =38.228 grad(E)=0.212 E(BOND)=24.603 E(ANGL)=30.547 |
| E(DIHE)=9.566 E(IMPR)=15.076 E(VDW )=40.530 E(ELEC)=65.139 |
| E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=3.783 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-4763.575 E(kin)=4639.981 temperature=377.182 |
| Etotal =-9403.557 grad(E)=30.211 E(BOND)=1555.466 E(ANGL)=1302.561 |
| E(DIHE)=2008.631 E(IMPR)=254.832 E(VDW )=458.610 E(ELEC)=-15043.764 |
| E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=50.690 |
| 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 100 steps -----------------------
| E(kin)+E(total)=121.570 E(kin)=34.885 temperature=2.836 |
| Etotal =106.385 grad(E)=0.254 E(BOND)=22.477 E(ANGL)=32.081 |
| E(DIHE)=12.830 E(IMPR)=22.036 E(VDW )=49.484 E(ELEC)=104.848 |
| E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=4.725 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 520722 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520890 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521219 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521461 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-4952.852 E(kin)=4586.448 temperature=372.830 |
| Etotal =-9539.299 grad(E)=30.171 E(BOND)=1547.485 E(ANGL)=1317.264 |
| E(DIHE)=2020.814 E(IMPR)=230.987 E(VDW )=562.771 E(ELEC)=-15276.646 |
| E(HARM)=0.000 E(CDIH)=10.769 E(NCS )=0.000 E(NOE )=47.257 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4910.249 E(kin)=4619.469 temperature=375.514 |
| Etotal =-9529.717 grad(E)=29.905 E(BOND)=1542.743 E(ANGL)=1282.308 |
| E(DIHE)=2022.351 E(IMPR)=245.194 E(VDW )=509.180 E(ELEC)=-15185.888 |
| E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=46.282 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.013 E(kin)=28.899 temperature=2.349 |
| Etotal =37.521 grad(E)=0.283 E(BOND)=25.930 E(ANGL)=21.048 |
| E(DIHE)=13.113 E(IMPR)=6.907 E(VDW )=22.116 E(ELEC)=42.575 |
| E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=6.845 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-4812.467 E(kin)=4633.144 temperature=376.626 |
| Etotal =-9445.610 grad(E)=30.109 E(BOND)=1551.225 E(ANGL)=1295.810 |
| E(DIHE)=2013.204 E(IMPR)=251.619 E(VDW )=475.467 E(ELEC)=-15091.139 |
| E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=49.221 |
| 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 150 steps -----------------------
| E(kin)+E(total)=121.519 E(kin)=34.398 temperature=2.796 |
| Etotal =107.477 grad(E)=0.301 E(BOND)=24.432 E(ANGL)=30.413 |
| E(DIHE)=14.453 E(IMPR)=18.980 E(VDW )=48.618 E(ELEC)=111.453 |
| E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=5.901 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 521709 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521727 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521682 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-4960.292 E(kin)=4636.203 temperature=376.875 |
| Etotal =-9596.495 grad(E)=29.818 E(BOND)=1535.072 E(ANGL)=1317.367 |
| E(DIHE)=1998.097 E(IMPR)=254.032 E(VDW )=580.834 E(ELEC)=-15340.356 |
| E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=51.384 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-4948.703 E(kin)=4614.892 temperature=375.142 |
| Etotal =-9563.595 grad(E)=29.780 E(BOND)=1532.783 E(ANGL)=1284.474 |
| E(DIHE)=2016.971 E(IMPR)=246.656 E(VDW )=610.308 E(ELEC)=-15314.804 |
| E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=51.406 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.643 E(kin)=22.893 temperature=1.861 |
| Etotal =24.631 grad(E)=0.210 E(BOND)=23.811 E(ANGL)=18.272 |
| E(DIHE)=9.319 E(IMPR)=11.130 E(VDW )=21.703 E(ELEC)=28.235 |
| E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=1.516 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-4846.526 E(kin)=4628.581 temperature=376.255 |
| Etotal =-9475.106 grad(E)=30.027 E(BOND)=1546.614 E(ANGL)=1292.976 |
| E(DIHE)=2014.146 E(IMPR)=250.378 E(VDW )=509.177 E(ELEC)=-15147.055 |
| E(HARM)=0.000 E(CDIH)=8.889 E(NCS )=0.000 E(NOE )=49.767 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=120.723 E(kin)=32.877 temperature=2.673 |
| Etotal =106.889 grad(E)=0.315 E(BOND)=25.558 E(ANGL)=28.307 |
| E(DIHE)=13.455 E(IMPR)=17.487 E(VDW )=72.799 E(ELEC)=137.461 |
| E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=5.252 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.00417 -0.01716 -0.00416
ang. mom. [amu A/ps] : 27578.32065 186857.85728-130540.47876
kin. ener. [Kcal/mol] : 0.08119
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-5132.446 E(kin)=4349.442 temperature=353.564 |
| Etotal =-9481.887 grad(E)=29.745 E(BOND)=1510.126 E(ANGL)=1355.307 |
| E(DIHE)=1998.097 E(IMPR)=355.645 E(VDW )=580.834 E(ELEC)=-15340.356 |
| E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=51.384 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 521637 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521486 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521182 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521037 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-5563.598 E(kin)=4325.308 temperature=351.602 |
| Etotal =-9888.905 grad(E)=28.925 E(BOND)=1425.942 E(ANGL)=1220.247 |
| E(DIHE)=2012.302 E(IMPR)=249.906 E(VDW )=553.041 E(ELEC)=-15413.018 |
| E(HARM)=0.000 E(CDIH)=11.519 E(NCS )=0.000 E(NOE )=51.158 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5400.698 E(kin)=4358.674 temperature=354.315 |
| Etotal =-9759.372 grad(E)=29.020 E(BOND)=1485.889 E(ANGL)=1223.935 |
| E(DIHE)=2014.457 E(IMPR)=268.747 E(VDW )=545.644 E(ELEC)=-15363.387 |
| E(HARM)=0.000 E(CDIH)=11.555 E(NCS )=0.000 E(NOE )=53.788 |
| 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)=132.482 E(kin)=36.430 temperature=2.961 |
| Etotal =115.661 grad(E)=0.373 E(BOND)=45.103 E(ANGL)=42.644 |
| E(DIHE)=8.317 E(IMPR)=26.292 E(VDW )=20.315 E(ELEC)=70.230 |
| E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=5.967 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 520717 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520625 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520577 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520473 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-5636.444 E(kin)=4307.142 temperature=350.126 |
| Etotal =-9943.587 grad(E)=28.090 E(BOND)=1393.760 E(ANGL)=1180.618 |
| E(DIHE)=2026.433 E(IMPR)=223.148 E(VDW )=510.127 E(ELEC)=-15345.961 |
| E(HARM)=0.000 E(CDIH)=11.589 E(NCS )=0.000 E(NOE )=56.698 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5602.530 E(kin)=4311.925 temperature=350.514 |
| Etotal =-9914.455 grad(E)=28.695 E(BOND)=1465.627 E(ANGL)=1199.240 |
| E(DIHE)=2025.795 E(IMPR)=237.193 E(VDW )=516.836 E(ELEC)=-15415.326 |
| E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=48.200 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=33.970 E(kin)=46.609 temperature=3.789 |
| Etotal =55.490 grad(E)=0.459 E(BOND)=43.815 E(ANGL)=28.913 |
| E(DIHE)=12.407 E(IMPR)=17.170 E(VDW )=15.555 E(ELEC)=41.382 |
| E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=7.007 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-5501.614 E(kin)=4335.300 temperature=352.414 |
| Etotal =-9836.913 grad(E)=28.857 E(BOND)=1475.758 E(ANGL)=1211.587 |
| E(DIHE)=2020.126 E(IMPR)=252.970 E(VDW )=531.240 E(ELEC)=-15389.357 |
| E(HARM)=0.000 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=50.994 |
| 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 100 steps -----------------------
| E(kin)+E(total)=139.774 E(kin)=47.918 temperature=3.895 |
| Etotal =119.336 grad(E)=0.448 E(BOND)=45.603 E(ANGL)=38.467 |
| E(DIHE)=11.987 E(IMPR)=27.239 E(VDW )=23.126 E(ELEC)=63.220 |
| E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=7.082 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 520269 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520320 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520095 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-5680.931 E(kin)=4285.063 temperature=348.331 |
| Etotal =-9965.994 grad(E)=28.607 E(BOND)=1449.902 E(ANGL)=1190.679 |
| E(DIHE)=2014.105 E(IMPR)=245.639 E(VDW )=563.836 E(ELEC)=-15488.314 |
| E(HARM)=0.000 E(CDIH)=9.366 E(NCS )=0.000 E(NOE )=48.793 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5634.333 E(kin)=4312.325 temperature=350.547 |
| Etotal =-9946.658 grad(E)=28.647 E(BOND)=1465.091 E(ANGL)=1203.883 |
| E(DIHE)=2012.863 E(IMPR)=237.953 E(VDW )=537.069 E(ELEC)=-15460.391 |
| E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=48.525 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=38.837 E(kin)=34.821 temperature=2.831 |
| Etotal =52.128 grad(E)=0.268 E(BOND)=35.982 E(ANGL)=25.242 |
| E(DIHE)=7.223 E(IMPR)=10.793 E(VDW )=23.565 E(ELEC)=79.997 |
| E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=5.529 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-5545.853 E(kin)=4327.641 temperature=351.792 |
| Etotal =-9873.495 grad(E)=28.787 E(BOND)=1472.202 E(ANGL)=1209.019 |
| E(DIHE)=2017.705 E(IMPR)=247.964 E(VDW )=533.183 E(ELEC)=-15413.035 |
| E(HARM)=0.000 E(CDIH)=9.296 E(NCS )=0.000 E(NOE )=50.171 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=132.066 E(kin)=45.301 temperature=3.683 |
| Etotal =114.351 grad(E)=0.410 E(BOND)=42.933 E(ANGL)=34.814 |
| E(DIHE)=11.176 E(IMPR)=24.157 E(VDW )=23.435 E(ELEC)=76.935 |
| E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=6.707 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 519932 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520179 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520375 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520454 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-5756.150 E(kin)=4276.290 temperature=347.618 |
| Etotal =-10032.440 grad(E)=28.578 E(BOND)=1404.791 E(ANGL)=1204.275 |
| E(DIHE)=2007.141 E(IMPR)=233.434 E(VDW )=579.946 E(ELEC)=-15514.204 |
| E(HARM)=0.000 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=42.060 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-5723.951 E(kin)=4314.739 temperature=350.743 |
| Etotal =-10038.690 grad(E)=28.523 E(BOND)=1460.003 E(ANGL)=1182.286 |
| E(DIHE)=2003.927 E(IMPR)=229.443 E(VDW )=567.740 E(ELEC)=-15538.062 |
| E(HARM)=0.000 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=46.376 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=34.959 E(kin)=29.006 temperature=2.358 |
| Etotal =42.303 grad(E)=0.248 E(BOND)=38.774 E(ANGL)=17.147 |
| E(DIHE)=9.226 E(IMPR)=8.966 E(VDW )=15.303 E(ELEC)=37.440 |
| E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=2.680 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-5590.378 E(kin)=4324.416 temperature=351.530 |
| Etotal =-9914.794 grad(E)=28.721 E(BOND)=1469.152 E(ANGL)=1202.336 |
| E(DIHE)=2014.260 E(IMPR)=243.334 E(VDW )=541.822 E(ELEC)=-15444.291 |
| E(HARM)=0.000 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=49.222 |
| 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 200 steps -----------------------
| E(kin)+E(total)=139.046 E(kin)=42.198 temperature=3.430 |
| Etotal =123.981 grad(E)=0.393 E(BOND)=42.263 E(ANGL)=33.414 |
| E(DIHE)=12.270 E(IMPR)=22.850 E(VDW )=26.351 E(ELEC)=87.867 |
| E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=6.183 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.04262 0.06055 0.04168
ang. mom. [amu A/ps] : 38518.94061 -69538.51148 64047.49463
kin. ener. [Kcal/mol] : 1.78034
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-5892.350 E(kin)=4035.255 temperature=328.024 |
| Etotal =-9927.604 grad(E)=28.581 E(BOND)=1381.893 E(ANGL)=1238.636 |
| E(DIHE)=2007.141 E(IMPR)=326.807 E(VDW )=579.946 E(ELEC)=-15514.204 |
| E(HARM)=0.000 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=42.060 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 520346 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520315 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520226 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-6256.302 E(kin)=4019.125 temperature=326.713 |
| Etotal =-10275.426 grad(E)=27.863 E(BOND)=1381.696 E(ANGL)=1168.171 |
| E(DIHE)=2011.253 E(IMPR)=236.742 E(VDW )=480.154 E(ELEC)=-15607.105 |
| E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=48.753 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6091.366 E(kin)=4042.719 temperature=328.631 |
| Etotal =-10134.086 grad(E)=27.971 E(BOND)=1428.644 E(ANGL)=1172.023 |
| E(DIHE)=2003.866 E(IMPR)=243.212 E(VDW )=515.357 E(ELEC)=-15555.794 |
| E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=49.746 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=115.298 E(kin)=27.191 temperature=2.210 |
| Etotal =112.222 grad(E)=0.349 E(BOND)=40.581 E(ANGL)=25.892 |
| E(DIHE)=5.354 E(IMPR)=24.552 E(VDW )=30.782 E(ELEC)=48.988 |
| E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=6.109 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 520352 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 520739 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521112 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-6363.376 E(kin)=4026.708 temperature=327.329 |
| Etotal =-10390.084 grad(E)=27.461 E(BOND)=1341.815 E(ANGL)=1143.350 |
| E(DIHE)=2017.498 E(IMPR)=222.121 E(VDW )=528.710 E(ELEC)=-15711.465 |
| E(HARM)=0.000 E(CDIH)=11.018 E(NCS )=0.000 E(NOE )=56.869 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6310.723 E(kin)=4011.194 temperature=326.068 |
| Etotal =-10321.917 grad(E)=27.583 E(BOND)=1407.576 E(ANGL)=1135.528 |
| E(DIHE)=2017.721 E(IMPR)=233.063 E(VDW )=505.706 E(ELEC)=-15677.508 |
| E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=47.937 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.807 E(kin)=28.400 temperature=2.309 |
| Etotal =36.540 grad(E)=0.280 E(BOND)=35.031 E(ANGL)=28.157 |
| E(DIHE)=6.199 E(IMPR)=8.756 E(VDW )=16.524 E(ELEC)=37.153 |
| E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=5.727 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-6201.045 E(kin)=4026.956 temperature=327.349 |
| Etotal =-10228.001 grad(E)=27.777 E(BOND)=1418.110 E(ANGL)=1153.775 |
| E(DIHE)=2010.793 E(IMPR)=238.138 E(VDW )=510.532 E(ELEC)=-15616.651 |
| E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=48.841 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=137.528 E(kin)=31.960 temperature=2.598 |
| Etotal =125.637 grad(E)=0.371 E(BOND)=39.344 E(ANGL)=32.628 |
| E(DIHE)=9.030 E(IMPR)=19.118 E(VDW )=25.171 E(ELEC)=74.791 |
| E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=5.990 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 521549 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 521888 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 522542 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 523303 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-6391.769 E(kin)=4054.580 temperature=329.595 |
| Etotal =-10446.349 grad(E)=27.154 E(BOND)=1329.276 E(ANGL)=1130.455 |
| E(DIHE)=2029.039 E(IMPR)=214.741 E(VDW )=653.213 E(ELEC)=-15852.393 |
| E(HARM)=0.000 E(CDIH)=7.686 E(NCS )=0.000 E(NOE )=41.633 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6373.370 E(kin)=4001.603 temperature=325.288 |
| Etotal =-10374.973 grad(E)=27.508 E(BOND)=1405.310 E(ANGL)=1138.658 |
| E(DIHE)=2013.713 E(IMPR)=231.849 E(VDW )=575.643 E(ELEC)=-15798.515 |
| E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=52.089 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.905 E(kin)=25.677 temperature=2.087 |
| Etotal =27.263 grad(E)=0.246 E(BOND)=33.149 E(ANGL)=26.194 |
| E(DIHE)=9.734 E(IMPR)=9.714 E(VDW )=46.618 E(ELEC)=60.747 |
| E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=5.004 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-6258.486 E(kin)=4018.505 temperature=326.662 |
| Etotal =-10276.992 grad(E)=27.687 E(BOND)=1413.843 E(ANGL)=1148.736 |
| E(DIHE)=2011.767 E(IMPR)=236.041 E(VDW )=532.236 E(ELEC)=-15677.272 |
| E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=49.924 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=138.670 E(kin)=32.304 temperature=2.626 |
| Etotal =124.784 grad(E)=0.358 E(BOND)=37.877 E(ANGL)=31.452 |
| E(DIHE)=9.372 E(IMPR)=16.849 E(VDW )=45.704 E(ELEC)=110.946 |
| E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=5.883 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 524204 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 524648 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 525263 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-6448.199 E(kin)=3957.271 temperature=321.685 |
| Etotal =-10405.470 grad(E)=27.442 E(BOND)=1412.744 E(ANGL)=1118.358 |
| E(DIHE)=2001.671 E(IMPR)=243.554 E(VDW )=609.061 E(ELEC)=-15849.132 |
| E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=49.970 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6439.631 E(kin)=4002.934 temperature=325.397 |
| Etotal =-10442.565 grad(E)=27.396 E(BOND)=1398.924 E(ANGL)=1116.814 |
| E(DIHE)=2016.533 E(IMPR)=219.911 E(VDW )=640.063 E(ELEC)=-15891.253 |
| E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=48.871 |
| 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)=28.968 E(kin)=24.013 temperature=1.952 |
| Etotal =33.074 grad(E)=0.156 E(BOND)=40.248 E(ANGL)=18.370 |
| E(DIHE)=6.415 E(IMPR)=15.169 E(VDW )=17.137 E(ELEC)=35.370 |
| E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=6.751 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-6303.773 E(kin)=4014.612 temperature=326.346 |
| Etotal =-10318.385 grad(E)=27.615 E(BOND)=1410.114 E(ANGL)=1140.756 |
| E(DIHE)=2012.958 E(IMPR)=232.009 E(VDW )=559.193 E(ELEC)=-15730.768 |
| E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=49.661 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=144.167 E(kin)=31.182 temperature=2.535 |
| Etotal =130.736 grad(E)=0.344 E(BOND)=39.022 E(ANGL)=31.896 |
| E(DIHE)=8.968 E(IMPR)=17.867 E(VDW )=61.807 E(ELEC)=134.647 |
| E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=6.128 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : 0.04714 0.00686 0.00350
ang. mom. [amu A/ps] : 16690.67036 211877.54124 -13413.11125
kin. ener. [Kcal/mol] : 0.56253
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-6614.537 E(kin)=3687.939 temperature=299.791 |
| Etotal =-10302.476 grad(E)=27.518 E(BOND)=1388.010 E(ANGL)=1151.039 |
| E(DIHE)=2001.671 E(IMPR)=338.602 E(VDW )=609.061 E(ELEC)=-15849.132 |
| E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=49.970 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 525810 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 525710 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 525833 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-7020.730 E(kin)=3705.405 temperature=301.211 |
| Etotal =-10726.135 grad(E)=26.675 E(BOND)=1337.378 E(ANGL)=1060.477 |
| E(DIHE)=2021.174 E(IMPR)=210.481 E(VDW )=636.895 E(ELEC)=-16047.633 |
| E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=49.045 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-6855.006 E(kin)=3740.704 temperature=304.080 |
| Etotal =-10595.710 grad(E)=27.027 E(BOND)=1368.292 E(ANGL)=1075.007 |
| E(DIHE)=2027.565 E(IMPR)=230.477 E(VDW )=596.976 E(ELEC)=-15951.091 |
| E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=49.392 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=121.218 E(kin)=38.756 temperature=3.150 |
| Etotal =107.151 grad(E)=0.274 E(BOND)=37.331 E(ANGL)=31.241 |
| E(DIHE)=6.782 E(IMPR)=25.264 E(VDW )=22.170 E(ELEC)=56.850 |
| E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=9.221 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 526049 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 526097 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 526257 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-7174.686 E(kin)=3708.070 temperature=301.427 |
| Etotal =-10882.756 grad(E)=26.280 E(BOND)=1308.803 E(ANGL)=1021.887 |
| E(DIHE)=2036.748 E(IMPR)=206.543 E(VDW )=715.075 E(ELEC)=-16223.207 |
| E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=43.202 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7123.326 E(kin)=3709.020 temperature=301.505 |
| Etotal =-10832.346 grad(E)=26.570 E(BOND)=1348.700 E(ANGL)=1042.611 |
| E(DIHE)=2025.420 E(IMPR)=214.846 E(VDW )=675.755 E(ELEC)=-16194.123 |
| E(HARM)=0.000 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=46.706 |
| 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)=48.719 E(kin)=26.071 temperature=2.119 |
| Etotal =44.323 grad(E)=0.214 E(BOND)=26.823 E(ANGL)=18.077 |
| E(DIHE)=7.675 E(IMPR)=8.924 E(VDW )=27.872 E(ELEC)=48.880 |
| E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=3.588 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-6989.166 E(kin)=3724.862 temperature=302.792 |
| Etotal =-10714.028 grad(E)=26.798 E(BOND)=1358.496 E(ANGL)=1058.809 |
| E(DIHE)=2026.492 E(IMPR)=222.661 E(VDW )=636.365 E(ELEC)=-16072.607 |
| E(HARM)=0.000 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=48.049 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=162.888 E(kin)=36.631 temperature=2.978 |
| Etotal =143.952 grad(E)=0.336 E(BOND)=33.948 E(ANGL)=30.228 |
| E(DIHE)=7.321 E(IMPR)=20.494 E(VDW )=46.752 E(ELEC)=132.577 |
| E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=7.124 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 526573 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 527283 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 527835 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 528395 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-7218.658 E(kin)=3713.062 temperature=301.833 |
| Etotal =-10931.720 grad(E)=26.532 E(BOND)=1332.980 E(ANGL)=1009.133 |
| E(DIHE)=1995.797 E(IMPR)=211.534 E(VDW )=678.126 E(ELEC)=-16224.588 |
| E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=61.740 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7206.798 E(kin)=3696.958 temperature=300.524 |
| Etotal =-10903.756 grad(E)=26.404 E(BOND)=1334.263 E(ANGL)=1045.221 |
| E(DIHE)=2009.329 E(IMPR)=209.765 E(VDW )=677.920 E(ELEC)=-16242.517 |
| E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=53.993 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=15.470 E(kin)=23.673 temperature=1.924 |
| Etotal =24.600 grad(E)=0.183 E(BOND)=28.474 E(ANGL)=21.123 |
| E(DIHE)=15.983 E(IMPR)=13.863 E(VDW )=19.418 E(ELEC)=36.098 |
| E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=6.239 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-7061.710 E(kin)=3715.561 temperature=302.036 |
| Etotal =-10777.271 grad(E)=26.667 E(BOND)=1350.418 E(ANGL)=1054.279 |
| E(DIHE)=2020.771 E(IMPR)=218.362 E(VDW )=650.217 E(ELEC)=-16129.244 |
| E(HARM)=0.000 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=50.030 |
| 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 150 steps -----------------------
| E(kin)+E(total)=168.206 E(kin)=35.418 temperature=2.879 |
| Etotal =148.377 grad(E)=0.348 E(BOND)=34.192 E(ANGL)=28.265 |
| E(DIHE)=13.651 E(IMPR)=19.520 E(VDW )=44.346 E(ELEC)=136.263 |
| E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=7.393 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 529046 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 529861 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 530635 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-7279.284 E(kin)=3731.950 temperature=303.368 |
| Etotal =-11011.233 grad(E)=26.459 E(BOND)=1330.092 E(ANGL)=1031.230 |
| E(DIHE)=1994.221 E(IMPR)=198.614 E(VDW )=763.299 E(ELEC)=-16378.792 |
| E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=43.336 |
| 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)=-7237.208 E(kin)=3698.523 temperature=300.651 |
| Etotal =-10935.731 grad(E)=26.344 E(BOND)=1339.444 E(ANGL)=1030.929 |
| E(DIHE)=1994.143 E(IMPR)=207.235 E(VDW )=751.976 E(ELEC)=-16317.933 |
| E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=51.181 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.630 E(kin)=21.132 temperature=1.718 |
| Etotal =32.607 grad(E)=0.202 E(BOND)=22.445 E(ANGL)=23.239 |
| E(DIHE)=4.780 E(IMPR)=10.106 E(VDW )=25.755 E(ELEC)=37.902 |
| E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=5.510 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7105.584 E(kin)=3711.301 temperature=301.690 |
| Etotal =-10816.886 grad(E)=26.586 E(BOND)=1347.675 E(ANGL)=1048.442 |
| E(DIHE)=2014.114 E(IMPR)=215.581 E(VDW )=675.657 E(ELEC)=-16176.416 |
| E(HARM)=0.000 E(CDIH)=7.744 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=164.565 E(kin)=33.270 temperature=2.704 |
| Etotal =146.580 grad(E)=0.347 E(BOND)=32.021 E(ANGL)=28.921 |
| E(DIHE)=16.686 E(IMPR)=18.290 E(VDW )=59.852 E(ELEC)=144.777 |
| E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=6.988 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.05647 0.02742 -0.05235
ang. mom. [amu A/ps] : -23875.73204 117927.33333-135175.45708
kin. ener. [Kcal/mol] : 1.64752
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-7515.892 E(kin)=3419.297 temperature=277.953 |
| Etotal =-10935.189 grad(E)=26.665 E(BOND)=1309.950 E(ANGL)=1064.410 |
| E(DIHE)=1994.221 E(IMPR)=261.620 E(VDW )=763.299 E(ELEC)=-16378.792 |
| E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=43.336 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 531197 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 531369 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 531574 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-7917.598 E(kin)=3401.282 temperature=276.489 |
| Etotal =-11318.880 grad(E)=25.471 E(BOND)=1239.248 E(ANGL)=973.417 |
| E(DIHE)=2003.073 E(IMPR)=203.258 E(VDW )=703.660 E(ELEC)=-16490.572 |
| E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=41.010 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7768.699 E(kin)=3431.735 temperature=278.964 |
| Etotal =-11200.434 grad(E)=25.646 E(BOND)=1276.559 E(ANGL)=983.676 |
| E(DIHE)=1997.044 E(IMPR)=208.244 E(VDW )=741.681 E(ELEC)=-16465.081 |
| E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=49.448 |
| 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 50 steps -----------------------
| E(kin)+E(total)=104.600 E(kin)=36.692 temperature=2.983 |
| Etotal =84.416 grad(E)=0.324 E(BOND)=22.713 E(ANGL)=22.699 |
| E(DIHE)=3.626 E(IMPR)=13.814 E(VDW )=30.682 E(ELEC)=59.285 |
| E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=5.003 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 531778 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 531852 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 532362 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-7916.354 E(kin)=3386.792 temperature=275.311 |
| Etotal =-11303.146 grad(E)=25.236 E(BOND)=1258.248 E(ANGL)=961.901 |
| E(DIHE)=2017.619 E(IMPR)=190.812 E(VDW )=736.381 E(ELEC)=-16522.403 |
| E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=47.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7912.748 E(kin)=3381.757 temperature=274.901 |
| Etotal =-11294.505 grad(E)=25.381 E(BOND)=1261.258 E(ANGL)=970.968 |
| E(DIHE)=2012.411 E(IMPR)=189.393 E(VDW )=723.657 E(ELEC)=-16505.007 |
| E(HARM)=0.000 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=45.248 |
| 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)=12.086 E(kin)=27.038 temperature=2.198 |
| Etotal =28.591 grad(E)=0.295 E(BOND)=25.434 E(ANGL)=22.702 |
| E(DIHE)=8.451 E(IMPR)=7.910 E(VDW )=17.715 E(ELEC)=22.916 |
| E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=3.995 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-7840.724 E(kin)=3406.746 temperature=276.933 |
| Etotal =-11247.470 grad(E)=25.513 E(BOND)=1268.908 E(ANGL)=977.322 |
| E(DIHE)=2004.727 E(IMPR)=198.819 E(VDW )=732.669 E(ELEC)=-16485.044 |
| E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=47.348 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=103.592 E(kin)=40.782 temperature=3.315 |
| Etotal =78.639 grad(E)=0.337 E(BOND)=25.296 E(ANGL)=23.573 |
| E(DIHE)=10.065 E(IMPR)=14.681 E(VDW )=26.624 E(ELEC)=49.178 |
| E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=4.990 |
| 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 532440 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 532860 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 533591 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 534141 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8008.157 E(kin)=3410.513 temperature=277.239 |
| Etotal =-11418.670 grad(E)=24.805 E(BOND)=1238.170 E(ANGL)=943.347 |
| E(DIHE)=1997.765 E(IMPR)=177.939 E(VDW )=794.635 E(ELEC)=-16626.654 |
| E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=50.413 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-7941.570 E(kin)=3394.752 temperature=275.958 |
| Etotal =-11336.322 grad(E)=25.303 E(BOND)=1256.661 E(ANGL)=949.993 |
| E(DIHE)=2011.177 E(IMPR)=193.623 E(VDW )=766.586 E(ELEC)=-16570.882 |
| E(HARM)=0.000 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=47.758 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=35.229 E(kin)=29.284 temperature=2.381 |
| Etotal =49.420 grad(E)=0.287 E(BOND)=28.185 E(ANGL)=22.473 |
| E(DIHE)=10.619 E(IMPR)=9.303 E(VDW )=25.237 E(ELEC)=53.403 |
| E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=5.367 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-7874.339 E(kin)=3402.748 temperature=276.608 |
| Etotal =-11277.087 grad(E)=25.443 E(BOND)=1264.826 E(ANGL)=968.213 |
| E(DIHE)=2006.877 E(IMPR)=197.087 E(VDW )=743.975 E(ELEC)=-16513.657 |
| E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=47.485 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=99.136 E(kin)=37.770 temperature=3.070 |
| Etotal =81.800 grad(E)=0.336 E(BOND)=26.921 E(ANGL)=26.548 |
| E(DIHE)=10.695 E(IMPR)=13.362 E(VDW )=30.667 E(ELEC)=64.810 |
| E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=5.122 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 534642 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 535498 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 536519 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-7978.147 E(kin)=3387.369 temperature=275.358 |
| Etotal =-11365.516 grad(E)=25.216 E(BOND)=1249.709 E(ANGL)=957.522 |
| E(DIHE)=2007.748 E(IMPR)=191.536 E(VDW )=777.501 E(ELEC)=-16598.042 |
| E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=41.688 |
| 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)=-7985.112 E(kin)=3379.349 temperature=274.706 |
| Etotal =-11364.460 grad(E)=25.216 E(BOND)=1257.164 E(ANGL)=954.485 |
| E(DIHE)=1997.987 E(IMPR)=186.561 E(VDW )=791.336 E(ELEC)=-16602.635 |
| E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=44.433 |
| 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)=18.517 E(kin)=24.039 temperature=1.954 |
| Etotal =27.399 grad(E)=0.177 E(BOND)=20.123 E(ANGL)=13.956 |
| E(DIHE)=6.840 E(IMPR)=7.197 E(VDW )=16.200 E(ELEC)=21.903 |
| E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=3.653 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-7902.032 E(kin)=3396.898 temperature=276.132 |
| Etotal =-11298.930 grad(E)=25.386 E(BOND)=1262.910 E(ANGL)=964.781 |
| E(DIHE)=2004.655 E(IMPR)=194.455 E(VDW )=755.815 E(ELEC)=-16535.901 |
| E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=46.722 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=98.779 E(kin)=36.291 temperature=2.950 |
| Etotal =81.471 grad(E)=0.320 E(BOND)=25.608 E(ANGL)=24.751 |
| E(DIHE)=10.597 E(IMPR)=12.947 E(VDW )=34.519 E(ELEC)=68.954 |
| E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=4.976 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.01516 -0.02171 0.02400
ang. mom. [amu A/ps] : -84772.61572 87076.76291-110596.55496
kin. ener. [Kcal/mol] : 0.31496
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-8169.442 E(kin)=3124.626 temperature=253.999 |
| Etotal =-11294.069 grad(E)=25.538 E(BOND)=1232.182 E(ANGL)=987.720 |
| E(DIHE)=2007.748 E(IMPR)=250.311 E(VDW )=777.501 E(ELEC)=-16598.042 |
| E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=41.688 |
| 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 536866 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 536814 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 536835 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-8641.894 E(kin)=3090.302 temperature=251.209 |
| Etotal =-11732.196 grad(E)=24.591 E(BOND)=1210.088 E(ANGL)=881.232 |
| E(DIHE)=1980.362 E(IMPR)=174.887 E(VDW )=759.922 E(ELEC)=-16804.135 |
| E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=58.991 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8443.394 E(kin)=3132.763 temperature=254.661 |
| Etotal =-11576.157 grad(E)=24.878 E(BOND)=1227.159 E(ANGL)=903.178 |
| E(DIHE)=1986.472 E(IMPR)=188.025 E(VDW )=771.686 E(ELEC)=-16707.618 |
| E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=48.246 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=131.675 E(kin)=35.121 temperature=2.855 |
| Etotal =116.841 grad(E)=0.379 E(BOND)=21.656 E(ANGL)=30.751 |
| E(DIHE)=9.052 E(IMPR)=14.277 E(VDW )=14.333 E(ELEC)=55.292 |
| E(HARM)=0.000 E(CDIH)=1.708 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 536948 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 537253 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 537716 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-8698.501 E(kin)=3082.657 temperature=250.588 |
| Etotal =-11781.158 grad(E)=24.597 E(BOND)=1200.161 E(ANGL)=885.282 |
| E(DIHE)=1991.230 E(IMPR)=193.187 E(VDW )=836.495 E(ELEC)=-16937.568 |
| E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=42.066 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8695.417 E(kin)=3082.711 temperature=250.592 |
| Etotal =-11778.128 grad(E)=24.358 E(BOND)=1201.385 E(ANGL)=870.974 |
| E(DIHE)=1996.072 E(IMPR)=181.128 E(VDW )=797.037 E(ELEC)=-16878.363 |
| E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=45.721 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=22.623 E(kin)=25.519 temperature=2.074 |
| Etotal =28.488 grad(E)=0.316 E(BOND)=15.816 E(ANGL)=21.702 |
| E(DIHE)=5.065 E(IMPR)=5.151 E(VDW )=14.939 E(ELEC)=33.339 |
| E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=3.866 |
| 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 100 steps -----------------------------
| E(kin)+E(total)=-8569.405 E(kin)=3107.737 temperature=252.627 |
| Etotal =-11677.142 grad(E)=24.618 E(BOND)=1214.272 E(ANGL)=887.076 |
| E(DIHE)=1991.272 E(IMPR)=184.576 E(VDW )=784.362 E(ELEC)=-16792.990 |
| E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=46.984 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=157.493 E(kin)=39.607 temperature=3.220 |
| Etotal =132.022 grad(E)=0.435 E(BOND)=22.927 E(ANGL)=31.106 |
| E(DIHE)=8.766 E(IMPR)=11.273 E(VDW )=19.364 E(ELEC)=96.813 |
| E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=4.691 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 538068 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 538531 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 539037 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-8765.960 E(kin)=3080.281 temperature=250.395 |
| Etotal =-11846.241 grad(E)=24.253 E(BOND)=1180.697 E(ANGL)=887.132 |
| E(DIHE)=1998.310 E(IMPR)=181.035 E(VDW )=809.552 E(ELEC)=-16953.692 |
| E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=45.727 |
| 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)=-8739.024 E(kin)=3083.408 temperature=250.649 |
| Etotal =-11822.432 grad(E)=24.283 E(BOND)=1203.874 E(ANGL)=865.026 |
| E(DIHE)=2000.863 E(IMPR)=178.882 E(VDW )=880.837 E(ELEC)=-17006.586 |
| E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=47.782 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=14.672 E(kin)=18.988 temperature=1.544 |
| Etotal =22.037 grad(E)=0.226 E(BOND)=19.665 E(ANGL)=21.928 |
| E(DIHE)=5.656 E(IMPR)=11.651 E(VDW )=31.702 E(ELEC)=28.005 |
| E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=6.842 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-8625.945 E(kin)=3099.627 temperature=251.967 |
| Etotal =-11725.572 grad(E)=24.506 E(BOND)=1210.806 E(ANGL)=879.726 |
| E(DIHE)=1994.469 E(IMPR)=182.678 E(VDW )=816.520 E(ELEC)=-16864.189 |
| E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=47.250 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=151.661 E(kin)=36.021 temperature=2.928 |
| Etotal =128.346 grad(E)=0.410 E(BOND)=22.435 E(ANGL)=30.222 |
| E(DIHE)=9.074 E(IMPR)=11.712 E(VDW )=51.510 E(ELEC)=129.029 |
| E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=5.515 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 539338 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 539636 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 539799 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-8780.231 E(kin)=3112.577 temperature=253.020 |
| Etotal =-11892.808 grad(E)=24.131 E(BOND)=1160.377 E(ANGL)=878.359 |
| E(DIHE)=2000.476 E(IMPR)=185.359 E(VDW )=833.181 E(ELEC)=-17003.194 |
| E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=46.157 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-8739.326 E(kin)=3078.098 temperature=250.217 |
| Etotal =-11817.425 grad(E)=24.258 E(BOND)=1205.345 E(ANGL)=865.321 |
| E(DIHE)=1998.674 E(IMPR)=186.277 E(VDW )=832.805 E(ELEC)=-16959.365 |
| E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=45.312 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=17.575 E(kin)=25.443 temperature=2.068 |
| Etotal =31.807 grad(E)=0.166 E(BOND)=16.769 E(ANGL)=13.658 |
| E(DIHE)=3.105 E(IMPR)=7.542 E(VDW )=20.111 E(ELEC)=37.439 |
| E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=3.823 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-8654.290 E(kin)=3094.245 temperature=251.530 |
| Etotal =-11748.535 grad(E)=24.444 E(BOND)=1209.441 E(ANGL)=876.125 |
| E(DIHE)=1995.520 E(IMPR)=183.578 E(VDW )=820.591 E(ELEC)=-16887.983 |
| E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=46.765 |
| 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 200 steps -----------------------
| E(kin)+E(total)=140.494 E(kin)=34.955 temperature=2.842 |
| Etotal =119.119 grad(E)=0.380 E(BOND)=21.293 E(ANGL)=27.759 |
| E(DIHE)=8.214 E(IMPR)=10.933 E(VDW )=46.269 E(ELEC)=120.562 |
| E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=5.213 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : 0.00697 -0.04205 0.01737
ang. mom. [amu A/ps] : 63978.26410 73446.81200-141876.52937
kin. ener. [Kcal/mol] : 0.52248
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-9074.535 E(kin)=2752.448 temperature=223.745 |
| Etotal =-11826.983 grad(E)=24.542 E(BOND)=1142.247 E(ANGL)=905.812 |
| E(DIHE)=2000.476 E(IMPR)=241.861 E(VDW )=833.181 E(ELEC)=-17003.194 |
| E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=46.157 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 540594 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 541137 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-9396.789 E(kin)=2834.715 temperature=230.433 |
| Etotal =-12231.504 grad(E)=23.164 E(BOND)=1118.694 E(ANGL)=785.398 |
| E(DIHE)=1998.582 E(IMPR)=163.593 E(VDW )=838.762 E(ELEC)=-17183.020 |
| E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=41.868 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9240.900 E(kin)=2808.741 temperature=228.321 |
| Etotal =-12049.641 grad(E)=23.925 E(BOND)=1151.997 E(ANGL)=834.202 |
| E(DIHE)=1999.164 E(IMPR)=184.247 E(VDW )=805.913 E(ELEC)=-17083.562 |
| E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=50.504 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=104.274 E(kin)=25.165 temperature=2.046 |
| Etotal =104.694 grad(E)=0.385 E(BOND)=23.633 E(ANGL)=26.898 |
| E(DIHE)=5.319 E(IMPR)=12.007 E(VDW )=16.742 E(ELEC)=56.176 |
| E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=5.648 |
| 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 541839 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 542695 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 543423 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-9520.787 E(kin)=2784.161 temperature=226.323 |
| Etotal =-12304.948 grad(E)=23.176 E(BOND)=1124.717 E(ANGL)=807.928 |
| E(DIHE)=1990.637 E(IMPR)=167.025 E(VDW )=940.665 E(ELEC)=-17394.236 |
| E(HARM)=0.000 E(CDIH)=13.520 E(NCS )=0.000 E(NOE )=44.797 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9439.280 E(kin)=2782.098 temperature=226.155 |
| Etotal =-12221.378 grad(E)=23.524 E(BOND)=1135.029 E(ANGL)=802.615 |
| E(DIHE)=1993.843 E(IMPR)=168.687 E(VDW )=900.633 E(ELEC)=-17277.551 |
| E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=47.491 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=38.081 E(kin)=22.996 temperature=1.869 |
| Etotal =50.534 grad(E)=0.236 E(BOND)=25.500 E(ANGL)=16.872 |
| E(DIHE)=4.411 E(IMPR)=5.998 E(VDW )=28.802 E(ELEC)=69.622 |
| E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=3.823 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-9340.090 E(kin)=2795.419 temperature=227.238 |
| Etotal =-12135.510 grad(E)=23.725 E(BOND)=1143.513 E(ANGL)=818.409 |
| E(DIHE)=1996.504 E(IMPR)=176.467 E(VDW )=853.273 E(ELEC)=-17180.557 |
| E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=48.997 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=126.492 E(kin)=27.541 temperature=2.239 |
| Etotal =118.873 grad(E)=0.377 E(BOND)=26.007 E(ANGL)=27.450 |
| E(DIHE)=5.564 E(IMPR)=12.272 E(VDW )=52.895 E(ELEC)=115.799 |
| E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=5.053 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 544248 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 545133 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 545959 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-9537.962 E(kin)=2781.341 temperature=226.094 |
| Etotal =-12319.303 grad(E)=23.585 E(BOND)=1169.030 E(ANGL)=786.060 |
| E(DIHE)=1973.592 E(IMPR)=168.700 E(VDW )=977.685 E(ELEC)=-17449.746 |
| E(HARM)=0.000 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=45.988 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9528.830 E(kin)=2770.639 temperature=225.224 |
| Etotal =-12299.469 grad(E)=23.378 E(BOND)=1128.385 E(ANGL)=802.677 |
| E(DIHE)=1985.672 E(IMPR)=167.932 E(VDW )=984.554 E(ELEC)=-17422.564 |
| E(HARM)=0.000 E(CDIH)=7.278 E(NCS )=0.000 E(NOE )=46.597 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.020 E(kin)=18.350 temperature=1.492 |
| Etotal =19.578 grad(E)=0.221 E(BOND)=20.921 E(ANGL)=17.258 |
| E(DIHE)=6.482 E(IMPR)=9.562 E(VDW )=27.757 E(ELEC)=26.793 |
| E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=4.549 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-9403.003 E(kin)=2787.159 temperature=226.567 |
| Etotal =-12190.163 grad(E)=23.609 E(BOND)=1138.470 E(ANGL)=813.165 |
| E(DIHE)=1992.893 E(IMPR)=173.622 E(VDW )=897.033 E(ELEC)=-17261.226 |
| E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=48.197 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=136.380 E(kin)=27.466 temperature=2.233 |
| Etotal =124.588 grad(E)=0.371 E(BOND)=25.449 E(ANGL)=25.624 |
| E(DIHE)=7.792 E(IMPR)=12.127 E(VDW )=77.150 E(ELEC)=148.976 |
| E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=5.020 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 546634 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 547355 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 547892 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-9559.156 E(kin)=2752.108 temperature=223.718 |
| Etotal =-12311.264 grad(E)=23.602 E(BOND)=1165.383 E(ANGL)=819.103 |
| E(DIHE)=1983.206 E(IMPR)=165.745 E(VDW )=965.589 E(ELEC)=-17460.770 |
| E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=44.639 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-9538.614 E(kin)=2769.713 temperature=225.149 |
| Etotal =-12308.327 grad(E)=23.340 E(BOND)=1131.549 E(ANGL)=808.195 |
| E(DIHE)=1976.800 E(IMPR)=167.489 E(VDW )=966.092 E(ELEC)=-17411.598 |
| E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=47.053 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=21.821 E(kin)=25.050 temperature=2.036 |
| Etotal =32.497 grad(E)=0.269 E(BOND)=25.577 E(ANGL)=23.602 |
| E(DIHE)=5.011 E(IMPR)=6.947 E(VDW )=18.329 E(ELEC)=26.275 |
| E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=4.440 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-9436.906 E(kin)=2782.798 temperature=226.212 |
| Etotal =-12219.704 grad(E)=23.542 E(BOND)=1136.740 E(ANGL)=811.922 |
| E(DIHE)=1988.870 E(IMPR)=172.089 E(VDW )=914.298 E(ELEC)=-17298.819 |
| E(HARM)=0.000 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=47.911 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=132.351 E(kin)=27.924 temperature=2.270 |
| Etotal =120.514 grad(E)=0.367 E(BOND)=25.657 E(ANGL)=25.226 |
| E(DIHE)=10.019 E(IMPR)=11.376 E(VDW )=73.772 E(ELEC)=145.113 |
| E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=4.906 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : 0.04566 0.04570 0.02701
ang. mom. [amu A/ps] : -96875.32901-129750.29141 7081.58749
kin. ener. [Kcal/mol] : 1.20921
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-9820.207 E(kin)=2465.803 temperature=200.444 |
| Etotal =-12286.010 grad(E)=23.723 E(BOND)=1149.190 E(ANGL)=846.402 |
| E(DIHE)=1983.206 E(IMPR)=179.891 E(VDW )=965.589 E(ELEC)=-17460.770 |
| E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=44.639 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 548202 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 548346 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10156.042 E(kin)=2525.528 temperature=205.299 |
| Etotal =-12681.570 grad(E)=22.316 E(BOND)=1094.320 E(ANGL)=725.941 |
| E(DIHE)=1987.156 E(IMPR)=153.934 E(VDW )=950.180 E(ELEC)=-17638.403 |
| E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=40.160 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10016.575 E(kin)=2502.719 temperature=203.445 |
| Etotal =-12519.295 grad(E)=22.762 E(BOND)=1092.149 E(ANGL)=771.594 |
| E(DIHE)=1985.608 E(IMPR)=159.930 E(VDW )=911.741 E(ELEC)=-17488.282 |
| E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=42.104 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=94.855 E(kin)=21.096 temperature=1.715 |
| Etotal =85.563 grad(E)=0.319 E(BOND)=22.799 E(ANGL)=26.163 |
| E(DIHE)=5.496 E(IMPR)=5.984 E(VDW )=21.847 E(ELEC)=56.789 |
| E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=2.553 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 548739 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 548735 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 548741 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10252.542 E(kin)=2500.326 temperature=203.250 |
| Etotal =-12752.869 grad(E)=21.855 E(BOND)=1083.739 E(ANGL)=702.316 |
| E(DIHE)=1993.444 E(IMPR)=150.065 E(VDW )=1029.543 E(ELEC)=-17760.935 |
| E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=41.604 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10232.302 E(kin)=2470.805 temperature=200.851 |
| Etotal =-12703.107 grad(E)=22.310 E(BOND)=1070.606 E(ANGL)=727.205 |
| E(DIHE)=1992.722 E(IMPR)=155.684 E(VDW )=1017.713 E(ELEC)=-17717.202 |
| E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=43.940 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=25.606 E(kin)=20.988 temperature=1.706 |
| Etotal =25.344 grad(E)=0.298 E(BOND)=22.905 E(ANGL)=13.364 |
| E(DIHE)=5.391 E(IMPR)=6.051 E(VDW )=21.819 E(ELEC)=37.536 |
| E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=2.992 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10124.439 E(kin)=2486.762 temperature=202.148 |
| Etotal =-12611.201 grad(E)=22.536 E(BOND)=1081.377 E(ANGL)=749.399 |
| E(DIHE)=1989.165 E(IMPR)=157.807 E(VDW )=964.727 E(ELEC)=-17602.742 |
| E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=43.022 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=128.301 E(kin)=26.409 temperature=2.147 |
| Etotal =111.483 grad(E)=0.382 E(BOND)=25.263 E(ANGL)=30.400 |
| E(DIHE)=6.503 E(IMPR)=6.381 E(VDW )=57.308 E(ELEC)=124.170 |
| E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=2.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 548868 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 549091 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 549075 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-10310.634 E(kin)=2447.262 temperature=198.937 |
| Etotal =-12757.896 grad(E)=22.195 E(BOND)=1075.142 E(ANGL)=712.032 |
| E(DIHE)=1993.763 E(IMPR)=154.608 E(VDW )=1013.281 E(ELEC)=-17755.400 |
| E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=43.587 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10306.847 E(kin)=2466.633 temperature=200.511 |
| Etotal =-12773.480 grad(E)=22.160 E(BOND)=1068.433 E(ANGL)=724.080 |
| E(DIHE)=1990.695 E(IMPR)=151.612 E(VDW )=978.890 E(ELEC)=-17738.520 |
| E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=46.464 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=27.167 E(kin)=22.369 temperature=1.818 |
| Etotal =28.215 grad(E)=0.197 E(BOND)=22.550 E(ANGL)=11.348 |
| E(DIHE)=3.273 E(IMPR)=8.528 E(VDW )=23.008 E(ELEC)=22.037 |
| E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=4.297 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10185.241 E(kin)=2480.052 temperature=201.602 |
| Etotal =-12665.294 grad(E)=22.411 E(BOND)=1077.063 E(ANGL)=740.960 |
| E(DIHE)=1989.675 E(IMPR)=155.742 E(VDW )=969.448 E(ELEC)=-17648.001 |
| E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=44.169 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=136.433 E(kin)=26.866 temperature=2.184 |
| Etotal =120.013 grad(E)=0.377 E(BOND)=25.144 E(ANGL)=28.310 |
| E(DIHE)=5.682 E(IMPR)=7.741 E(VDW )=49.097 E(ELEC)=120.571 |
| E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=3.809 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 549128 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 549302 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 549636 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-10330.645 E(kin)=2424.810 temperature=197.112 |
| Etotal =-12755.454 grad(E)=22.398 E(BOND)=1060.918 E(ANGL)=737.781 |
| E(DIHE)=1996.762 E(IMPR)=158.458 E(VDW )=932.894 E(ELEC)=-17696.959 |
| E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=47.416 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10320.401 E(kin)=2462.722 temperature=200.193 |
| Etotal =-12783.122 grad(E)=22.159 E(BOND)=1063.343 E(ANGL)=715.224 |
| E(DIHE)=1988.866 E(IMPR)=155.701 E(VDW )=993.559 E(ELEC)=-17748.666 |
| E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=43.363 |
| 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)=12.991 E(kin)=12.729 temperature=1.035 |
| Etotal =16.806 grad(E)=0.121 E(BOND)=23.822 E(ANGL)=15.673 |
| E(DIHE)=3.274 E(IMPR)=5.687 E(VDW )=31.551 E(ELEC)=20.670 |
| E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=5.200 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10219.031 E(kin)=2475.720 temperature=201.250 |
| Etotal =-12694.751 grad(E)=22.348 E(BOND)=1073.633 E(ANGL)=734.526 |
| E(DIHE)=1989.473 E(IMPR)=155.732 E(VDW )=975.476 E(ELEC)=-17673.167 |
| E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=43.968 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=132.015 E(kin)=25.262 temperature=2.054 |
| Etotal =116.086 grad(E)=0.349 E(BOND)=25.521 E(ANGL)=28.048 |
| E(DIHE)=5.197 E(IMPR)=7.282 E(VDW )=46.538 E(ELEC)=113.621 |
| E(HARM)=0.000 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=4.214 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.02456 -0.00265 0.01027
ang. mom. [amu A/ps] :-124908.10620 -39100.33243 -14985.89816
kin. ener. [Kcal/mol] : 0.17649
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-10609.958 E(kin)=2130.578 temperature=173.194 |
| Etotal =-12740.536 grad(E)=22.458 E(BOND)=1045.554 E(ANGL)=763.116 |
| E(DIHE)=1996.762 E(IMPR)=163.405 E(VDW )=932.894 E(ELEC)=-17696.959 |
| E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=47.416 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 549943 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 550158 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-10903.478 E(kin)=2150.100 temperature=174.781 |
| Etotal =-13053.577 grad(E)=21.479 E(BOND)=1052.131 E(ANGL)=686.744 |
| E(DIHE)=2002.901 E(IMPR)=145.071 E(VDW )=986.406 E(ELEC)=-17972.493 |
| E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=40.907 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10769.297 E(kin)=2188.913 temperature=177.936 |
| Etotal =-12958.210 grad(E)=21.488 E(BOND)=1029.357 E(ANGL)=693.476 |
| E(DIHE)=1997.626 E(IMPR)=145.666 E(VDW )=935.621 E(ELEC)=-17808.468 |
| E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=43.639 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=92.285 E(kin)=16.876 temperature=1.372 |
| Etotal =87.262 grad(E)=0.259 E(BOND)=19.407 E(ANGL)=19.384 |
| E(DIHE)=3.480 E(IMPR)=5.619 E(VDW )=23.330 E(ELEC)=84.436 |
| E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=3.740 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 551053 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 551520 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 552174 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-10973.304 E(kin)=2148.663 temperature=174.664 |
| Etotal =-13121.967 grad(E)=21.154 E(BOND)=1018.964 E(ANGL)=689.825 |
| E(DIHE)=2002.326 E(IMPR)=136.090 E(VDW )=1050.858 E(ELEC)=-18075.904 |
| E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=47.684 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-10944.684 E(kin)=2161.222 temperature=175.685 |
| Etotal =-13105.907 grad(E)=21.101 E(BOND)=1017.568 E(ANGL)=675.266 |
| E(DIHE)=1992.829 E(IMPR)=139.394 E(VDW )=1020.648 E(ELEC)=-17999.162 |
| E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=42.854 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=20.229 E(kin)=17.901 temperature=1.455 |
| Etotal =25.188 grad(E)=0.282 E(BOND)=12.636 E(ANGL)=11.253 |
| E(DIHE)=5.871 E(IMPR)=5.403 E(VDW )=14.684 E(ELEC)=26.129 |
| E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=2.596 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-10856.991 E(kin)=2175.068 temperature=176.810 |
| Etotal =-13032.058 grad(E)=21.294 E(BOND)=1023.462 E(ANGL)=684.371 |
| E(DIHE)=1995.227 E(IMPR)=142.530 E(VDW )=978.135 E(ELEC)=-17903.815 |
| E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=43.247 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=110.241 E(kin)=22.233 temperature=1.807 |
| Etotal =97.868 grad(E)=0.333 E(BOND)=17.404 E(ANGL)=18.278 |
| E(DIHE)=5.389 E(IMPR)=6.342 E(VDW )=46.769 E(ELEC)=114.005 |
| E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=3.243 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 552976 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 553640 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-11033.513 E(kin)=2142.050 temperature=174.126 |
| Etotal =-13175.563 grad(E)=20.872 E(BOND)=1024.442 E(ANGL)=658.970 |
| E(DIHE)=1983.292 E(IMPR)=144.993 E(VDW )=1081.919 E(ELEC)=-18109.461 |
| E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=35.941 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11002.010 E(kin)=2159.793 temperature=175.569 |
| Etotal =-13161.803 grad(E)=20.956 E(BOND)=1009.429 E(ANGL)=669.861 |
| E(DIHE)=1988.809 E(IMPR)=139.174 E(VDW )=1083.483 E(ELEC)=-18099.492 |
| E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=40.899 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=19.410 E(kin)=16.132 temperature=1.311 |
| Etotal =24.907 grad(E)=0.241 E(BOND)=16.149 E(ANGL)=12.447 |
| E(DIHE)=7.705 E(IMPR)=4.784 E(VDW )=21.874 E(ELEC)=25.212 |
| E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=5.348 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-10905.331 E(kin)=2169.976 temperature=176.396 |
| Etotal =-13075.307 grad(E)=21.181 E(BOND)=1018.784 E(ANGL)=679.534 |
| E(DIHE)=1993.088 E(IMPR)=141.411 E(VDW )=1013.251 E(ELEC)=-17969.040 |
| E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=42.464 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=113.583 E(kin)=21.636 temperature=1.759 |
| Etotal =101.651 grad(E)=0.344 E(BOND)=18.238 E(ANGL)=17.921 |
| E(DIHE)=6.950 E(IMPR)=6.078 E(VDW )=63.906 E(ELEC)=131.854 |
| E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=4.215 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 554130 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 554905 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 555640 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-11001.119 E(kin)=2185.636 temperature=177.669 |
| Etotal =-13186.755 grad(E)=20.946 E(BOND)=1002.754 E(ANGL)=681.729 |
| E(DIHE)=1989.689 E(IMPR)=140.191 E(VDW )=1005.798 E(ELEC)=-18053.252 |
| E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=43.077 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11010.062 E(kin)=2149.998 temperature=174.772 |
| Etotal =-13160.059 grad(E)=20.931 E(BOND)=1004.973 E(ANGL)=680.442 |
| E(DIHE)=1986.624 E(IMPR)=141.708 E(VDW )=1044.772 E(ELEC)=-18068.285 |
| E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=43.563 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=18.308 E(kin)=15.649 temperature=1.272 |
| Etotal =22.111 grad(E)=0.185 E(BOND)=15.185 E(ANGL)=17.983 |
| E(DIHE)=5.592 E(IMPR)=5.002 E(VDW )=25.206 E(ELEC)=26.388 |
| E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=3.507 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-10931.513 E(kin)=2164.981 temperature=175.990 |
| Etotal =-13096.495 grad(E)=21.119 E(BOND)=1015.331 E(ANGL)=679.761 |
| E(DIHE)=1991.472 E(IMPR)=141.485 E(VDW )=1021.131 E(ELEC)=-17993.851 |
| E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=42.739 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=108.702 E(kin)=22.072 temperature=1.794 |
| Etotal =96.015 grad(E)=0.331 E(BOND)=18.517 E(ANGL)=17.941 |
| E(DIHE)=7.203 E(IMPR)=5.829 E(VDW )=58.379 E(ELEC)=122.719 |
| E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=4.078 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.00459 0.02054 -0.03305
ang. mom. [amu A/ps] : 111716.00059 43171.85612 117945.76542
kin. ener. [Kcal/mol] : 0.37853
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-11313.895 E(kin)=1848.461 temperature=150.261 |
| Etotal =-13162.356 grad(E)=21.107 E(BOND)=995.171 E(ANGL)=707.036 |
| E(DIHE)=1989.689 E(IMPR)=146.866 E(VDW )=1005.798 E(ELEC)=-18053.252 |
| E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=43.077 |
| 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 556268 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 556473 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-11623.340 E(kin)=1842.764 temperature=149.797 |
| Etotal =-13466.104 grad(E)=19.793 E(BOND)=956.100 E(ANGL)=613.027 |
| E(DIHE)=1984.959 E(IMPR)=136.427 E(VDW )=1169.417 E(ELEC)=-18366.225 |
| E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=32.695 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11496.610 E(kin)=1882.713 temperature=153.045 |
| Etotal =-13379.323 grad(E)=19.979 E(BOND)=947.708 E(ANGL)=627.669 |
| E(DIHE)=1990.919 E(IMPR)=136.358 E(VDW )=1069.520 E(ELEC)=-18200.021 |
| E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=43.732 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=92.690 E(kin)=18.702 temperature=1.520 |
| Etotal =81.507 grad(E)=0.331 E(BOND)=15.803 E(ANGL)=21.836 |
| E(DIHE)=5.669 E(IMPR)=5.019 E(VDW )=51.037 E(ELEC)=101.341 |
| E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=3.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 556419 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 556390 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-11718.689 E(kin)=1849.527 temperature=150.347 |
| Etotal =-13568.215 grad(E)=19.426 E(BOND)=928.113 E(ANGL)=607.535 |
| E(DIHE)=1992.518 E(IMPR)=133.711 E(VDW )=1131.560 E(ELEC)=-18407.040 |
| E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=38.873 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11671.586 E(kin)=1856.869 temperature=150.944 |
| Etotal =-13528.455 grad(E)=19.494 E(BOND)=934.166 E(ANGL)=603.785 |
| E(DIHE)=1985.396 E(IMPR)=128.065 E(VDW )=1169.626 E(ELEC)=-18393.435 |
| E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=38.376 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=28.810 E(kin)=9.383 temperature=0.763 |
| Etotal =29.795 grad(E)=0.146 E(BOND)=14.997 E(ANGL)=8.832 |
| E(DIHE)=3.735 E(IMPR)=5.375 E(VDW )=21.221 E(ELEC)=17.627 |
| E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=3.705 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-11584.098 E(kin)=1869.791 temperature=151.994 |
| Etotal =-13453.889 grad(E)=19.736 E(BOND)=940.937 E(ANGL)=615.727 |
| E(DIHE)=1988.158 E(IMPR)=132.211 E(VDW )=1119.573 E(ELEC)=-18296.728 |
| E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=41.054 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=111.198 E(kin)=19.644 temperature=1.597 |
| Etotal =96.570 grad(E)=0.352 E(BOND)=16.828 E(ANGL)=20.494 |
| E(DIHE)=5.538 E(IMPR)=6.651 E(VDW )=63.505 E(ELEC)=121.007 |
| E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=4.595 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 556647 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 556668 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 556703 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-11720.800 E(kin)=1871.731 temperature=152.152 |
| Etotal =-13592.531 grad(E)=19.105 E(BOND)=925.856 E(ANGL)=579.459 |
| E(DIHE)=1986.475 E(IMPR)=142.290 E(VDW )=1049.285 E(ELEC)=-18321.093 |
| E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=38.955 |
| 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)=-11712.506 E(kin)=1845.784 temperature=150.043 |
| Etotal =-13558.290 grad(E)=19.361 E(BOND)=931.670 E(ANGL)=604.594 |
| E(DIHE)=1987.895 E(IMPR)=133.484 E(VDW )=1112.644 E(ELEC)=-18374.664 |
| E(HARM)=0.000 E(CDIH)=5.855 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.261 E(kin)=11.956 temperature=0.972 |
| Etotal =13.894 grad(E)=0.106 E(BOND)=17.096 E(ANGL)=8.486 |
| E(DIHE)=3.080 E(IMPR)=6.381 E(VDW )=28.073 E(ELEC)=28.583 |
| E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=1.338 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-11626.901 E(kin)=1861.789 temperature=151.344 |
| Etotal =-13488.689 grad(E)=19.611 E(BOND)=937.848 E(ANGL)=612.016 |
| E(DIHE)=1988.070 E(IMPR)=132.636 E(VDW )=1117.263 E(ELEC)=-18322.707 |
| E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=40.780 |
| 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 150 steps -----------------------
| E(kin)+E(total)=109.225 E(kin)=20.808 temperature=1.691 |
| Etotal =93.293 grad(E)=0.343 E(BOND)=17.473 E(ANGL)=18.209 |
| E(DIHE)=4.860 E(IMPR)=6.590 E(VDW )=54.424 E(ELEC)=106.695 |
| E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=3.850 |
| 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 556680 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 556911 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-11736.208 E(kin)=1825.173 temperature=148.368 |
| Etotal =-13561.381 grad(E)=19.501 E(BOND)=942.914 E(ANGL)=623.537 |
| E(DIHE)=2001.116 E(IMPR)=132.765 E(VDW )=1119.245 E(ELEC)=-18429.383 |
| E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=43.166 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-11724.719 E(kin)=1846.456 temperature=150.098 |
| Etotal =-13571.175 grad(E)=19.321 E(BOND)=924.607 E(ANGL)=601.089 |
| E(DIHE)=1994.144 E(IMPR)=130.869 E(VDW )=1084.744 E(ELEC)=-18353.191 |
| E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=41.039 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.808 E(kin)=12.482 temperature=1.015 |
| Etotal =13.806 grad(E)=0.100 E(BOND)=15.204 E(ANGL)=12.643 |
| E(DIHE)=3.754 E(IMPR)=4.411 E(VDW )=22.904 E(ELEC)=45.425 |
| E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=3.430 |
| E(COUP)=0.000 E(CARB)=0.000 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)=-11651.355 E(kin)=1857.956 temperature=151.032 |
| Etotal =-13509.311 grad(E)=19.539 E(BOND)=934.538 E(ANGL)=609.284 |
| E(DIHE)=1989.589 E(IMPR)=132.194 E(VDW )=1109.134 E(ELEC)=-18330.328 |
| E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=40.845 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=103.716 E(kin)=20.193 temperature=1.641 |
| Etotal =88.606 grad(E)=0.327 E(BOND)=17.878 E(ANGL)=17.636 |
| E(DIHE)=5.306 E(IMPR)=6.166 E(VDW )=50.506 E(ELEC)=96.062 |
| E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=3.751 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : 0.00133 0.00468 0.00292
ang. mom. [amu A/ps] : 120743.07715 25182.83008 23329.60875
kin. ener. [Kcal/mol] : 0.00793
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-12015.099 E(kin)=1519.037 temperature=123.482 |
| Etotal =-13534.135 grad(E)=19.711 E(BOND)=942.914 E(ANGL)=646.175 |
| E(DIHE)=2001.116 E(IMPR)=137.373 E(VDW )=1119.245 E(ELEC)=-18429.383 |
| E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=43.166 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 556932 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 557068 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-12344.193 E(kin)=1562.764 temperature=127.036 |
| Etotal =-13906.957 grad(E)=17.843 E(BOND)=867.272 E(ANGL)=529.158 |
| E(DIHE)=1986.442 E(IMPR)=120.384 E(VDW )=1142.491 E(ELEC)=-18603.431 |
| E(HARM)=0.000 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=43.850 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12207.662 E(kin)=1578.278 temperature=128.298 |
| Etotal =-13785.940 grad(E)=18.411 E(BOND)=879.016 E(ANGL)=556.757 |
| E(DIHE)=1990.515 E(IMPR)=123.560 E(VDW )=1107.688 E(ELEC)=-18490.527 |
| E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=41.973 |
| 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)=103.273 E(kin)=20.285 temperature=1.649 |
| Etotal =92.200 grad(E)=0.329 E(BOND)=25.550 E(ANGL)=23.231 |
| E(DIHE)=5.523 E(IMPR)=4.986 E(VDW )=22.423 E(ELEC)=65.565 |
| E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=3.524 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 557286 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 557478 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-12403.523 E(kin)=1562.862 temperature=127.044 |
| Etotal =-13966.385 grad(E)=17.787 E(BOND)=866.708 E(ANGL)=521.530 |
| E(DIHE)=1994.010 E(IMPR)=111.974 E(VDW )=1204.177 E(ELEC)=-18711.356 |
| E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=39.691 |
| 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)=-12365.569 E(kin)=1544.965 temperature=125.589 |
| Etotal =-13910.533 grad(E)=18.008 E(BOND)=868.748 E(ANGL)=533.886 |
| E(DIHE)=1990.712 E(IMPR)=119.097 E(VDW )=1171.912 E(ELEC)=-18638.433 |
| E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=38.000 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=16.720 E(kin)=10.728 temperature=0.872 |
| Etotal =23.511 grad(E)=0.172 E(BOND)=18.229 E(ANGL)=10.302 |
| E(DIHE)=3.874 E(IMPR)=6.031 E(VDW )=19.365 E(ELEC)=37.332 |
| E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=3.349 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-12286.615 E(kin)=1561.621 temperature=126.943 |
| Etotal =-13848.237 grad(E)=18.210 E(BOND)=873.882 E(ANGL)=545.322 |
| E(DIHE)=1990.613 E(IMPR)=121.328 E(VDW )=1139.800 E(ELEC)=-18564.480 |
| E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=39.986 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=108.194 E(kin)=23.253 temperature=1.890 |
| Etotal =91.693 grad(E)=0.331 E(BOND)=22.780 E(ANGL)=21.300 |
| E(DIHE)=4.771 E(IMPR)=5.966 E(VDW )=38.342 E(ELEC)=91.188 |
| E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=3.970 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 558082 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 558258 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-12441.265 E(kin)=1536.557 temperature=124.906 |
| Etotal =-13977.822 grad(E)=17.791 E(BOND)=851.560 E(ANGL)=524.498 |
| E(DIHE)=1990.812 E(IMPR)=115.932 E(VDW )=1210.773 E(ELEC)=-18714.784 |
| E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=37.188 |
| 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)=-12424.978 E(kin)=1541.878 temperature=125.339 |
| Etotal =-13966.856 grad(E)=17.849 E(BOND)=859.933 E(ANGL)=523.493 |
| E(DIHE)=1988.058 E(IMPR)=117.668 E(VDW )=1191.506 E(ELEC)=-18691.971 |
| E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=39.330 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=9.673 E(kin)=15.038 temperature=1.222 |
| Etotal =16.184 grad(E)=0.141 E(BOND)=18.843 E(ANGL)=10.530 |
| E(DIHE)=3.782 E(IMPR)=4.707 E(VDW )=13.357 E(ELEC)=25.744 |
| E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=2.341 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-12332.736 E(kin)=1555.040 temperature=126.409 |
| Etotal =-13887.777 grad(E)=18.090 E(BOND)=869.233 E(ANGL)=538.046 |
| E(DIHE)=1989.762 E(IMPR)=120.108 E(VDW )=1157.035 E(ELEC)=-18606.977 |
| E(HARM)=0.000 E(CDIH)=5.250 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=109.952 E(kin)=22.858 temperature=1.858 |
| Etotal =93.911 grad(E)=0.329 E(BOND)=22.529 E(ANGL)=21.102 |
| E(DIHE)=4.625 E(IMPR)=5.839 E(VDW )=40.418 E(ELEC)=96.832 |
| E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=3.526 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 558575 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 558987 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-12410.277 E(kin)=1539.275 temperature=125.127 |
| Etotal =-13949.552 grad(E)=17.885 E(BOND)=880.338 E(ANGL)=525.378 |
| E(DIHE)=1993.050 E(IMPR)=119.638 E(VDW )=1165.367 E(ELEC)=-18680.326 |
| E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=41.156 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12414.358 E(kin)=1533.854 temperature=124.686 |
| Etotal =-13948.213 grad(E)=17.909 E(BOND)=863.221 E(ANGL)=525.246 |
| E(DIHE)=1994.881 E(IMPR)=116.700 E(VDW )=1196.150 E(ELEC)=-18691.423 |
| E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=41.333 |
| 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)=11.436 E(kin)=11.386 temperature=0.926 |
| Etotal =12.136 grad(E)=0.146 E(BOND)=18.018 E(ANGL)=10.289 |
| E(DIHE)=4.141 E(IMPR)=4.801 E(VDW )=18.328 E(ELEC)=25.190 |
| E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=3.410 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-12353.142 E(kin)=1549.744 temperature=125.978 |
| Etotal =-13902.886 grad(E)=18.044 E(BOND)=867.730 E(ANGL)=534.846 |
| E(DIHE)=1991.041 E(IMPR)=119.256 E(VDW )=1166.814 E(ELEC)=-18628.089 |
| E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=40.159 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=101.730 E(kin)=22.548 temperature=1.833 |
| Etotal =85.651 grad(E)=0.304 E(BOND)=21.647 E(ANGL)=19.778 |
| E(DIHE)=5.025 E(IMPR)=5.789 E(VDW )=39.951 E(ELEC)=92.347 |
| E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=3.562 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.00351 0.02244 0.00389
ang. mom. [amu A/ps] : 68714.84908 -9951.38059 24518.65567
kin. ener. [Kcal/mol] : 0.13092
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-12728.094 E(kin)=1204.530 temperature=97.916 |
| Etotal =-13932.624 grad(E)=18.002 E(BOND)=880.338 E(ANGL)=542.306 |
| E(DIHE)=1993.050 E(IMPR)=119.638 E(VDW )=1165.367 E(ELEC)=-18680.326 |
| E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=41.156 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 559409 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13024.571 E(kin)=1225.305 temperature=99.604 |
| Etotal =-14249.876 grad(E)=16.432 E(BOND)=816.977 E(ANGL)=475.332 |
| E(DIHE)=1986.387 E(IMPR)=102.639 E(VDW )=1193.243 E(ELEC)=-18864.597 |
| E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=35.692 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-12911.814 E(kin)=1266.614 temperature=102.962 |
| Etotal =-14178.428 grad(E)=16.474 E(BOND)=801.914 E(ANGL)=479.201 |
| E(DIHE)=1992.596 E(IMPR)=107.142 E(VDW )=1149.082 E(ELEC)=-18754.372 |
| E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=41.048 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=90.356 E(kin)=23.642 temperature=1.922 |
| Etotal =76.364 grad(E)=0.416 E(BOND)=20.333 E(ANGL)=15.087 |
| E(DIHE)=4.422 E(IMPR)=6.027 E(VDW )=20.434 E(ELEC)=54.168 |
| E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=2.160 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 560037 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 560415 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13075.255 E(kin)=1234.212 temperature=100.329 |
| Etotal =-14309.467 grad(E)=16.061 E(BOND)=805.175 E(ANGL)=465.688 |
| E(DIHE)=1986.374 E(IMPR)=99.610 E(VDW )=1266.698 E(ELEC)=-18980.556 |
| E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=42.992 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13058.716 E(kin)=1236.317 temperature=100.500 |
| Etotal =-14295.033 grad(E)=16.005 E(BOND)=788.549 E(ANGL)=459.073 |
| E(DIHE)=1989.063 E(IMPR)=102.932 E(VDW )=1233.523 E(ELEC)=-18913.602 |
| E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=40.236 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=12.812 E(kin)=12.664 temperature=1.029 |
| Etotal =14.660 grad(E)=0.194 E(BOND)=19.774 E(ANGL)=8.806 |
| E(DIHE)=2.767 E(IMPR)=4.839 E(VDW )=23.242 E(ELEC)=36.235 |
| E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=2.325 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-12985.265 E(kin)=1251.466 temperature=101.731 |
| Etotal =-14236.731 grad(E)=16.240 E(BOND)=795.232 E(ANGL)=469.137 |
| E(DIHE)=1990.830 E(IMPR)=105.037 E(VDW )=1191.303 E(ELEC)=-18833.987 |
| E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=40.642 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=97.771 E(kin)=24.272 temperature=1.973 |
| Etotal =80.140 grad(E)=0.400 E(BOND)=21.139 E(ANGL)=15.933 |
| E(DIHE)=4.090 E(IMPR)=5.857 E(VDW )=47.555 E(ELEC)=91.990 |
| E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=2.281 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 560701 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 561196 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-13093.369 E(kin)=1233.416 temperature=100.264 |
| Etotal =-14326.785 grad(E)=15.797 E(BOND)=796.180 E(ANGL)=454.742 |
| E(DIHE)=1988.139 E(IMPR)=98.800 E(VDW )=1242.057 E(ELEC)=-18953.887 |
| E(HARM)=0.000 E(CDIH)=7.156 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13088.590 E(kin)=1232.235 temperature=100.168 |
| Etotal =-14320.824 grad(E)=15.928 E(BOND)=786.752 E(ANGL)=457.599 |
| E(DIHE)=1985.088 E(IMPR)=105.370 E(VDW )=1252.600 E(ELEC)=-18950.982 |
| E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=37.835 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=6.194 E(kin)=11.058 temperature=0.899 |
| Etotal =11.765 grad(E)=0.197 E(BOND)=17.085 E(ANGL)=8.478 |
| E(DIHE)=2.601 E(IMPR)=5.854 E(VDW )=8.710 E(ELEC)=14.986 |
| E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=2.116 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-13019.706 E(kin)=1245.055 temperature=101.210 |
| Etotal =-14264.762 grad(E)=16.136 E(BOND)=792.405 E(ANGL)=465.291 |
| E(DIHE)=1988.916 E(IMPR)=105.148 E(VDW )=1211.735 E(ELEC)=-18872.985 |
| E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=39.706 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=93.584 E(kin)=22.709 temperature=1.846 |
| Etotal =76.806 grad(E)=0.376 E(BOND)=20.278 E(ANGL)=14.926 |
| E(DIHE)=4.553 E(IMPR)=5.858 E(VDW )=48.661 E(ELEC)=93.585 |
| E(HARM)=0.000 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=2.591 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 561994 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 562454 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-13071.570 E(kin)=1232.947 temperature=100.226 |
| Etotal =-14304.517 grad(E)=15.863 E(BOND)=793.123 E(ANGL)=468.218 |
| E(DIHE)=1982.439 E(IMPR)=114.940 E(VDW )=1224.155 E(ELEC)=-18930.300 |
| E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=38.748 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13087.165 E(kin)=1227.461 temperature=99.780 |
| Etotal =-14314.625 grad(E)=15.941 E(BOND)=782.809 E(ANGL)=457.651 |
| E(DIHE)=1982.689 E(IMPR)=102.999 E(VDW )=1218.567 E(ELEC)=-18904.853 |
| E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=40.539 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=9.377 E(kin)=7.941 temperature=0.645 |
| Etotal =12.748 grad(E)=0.102 E(BOND)=17.455 E(ANGL)=8.513 |
| E(DIHE)=2.880 E(IMPR)=5.064 E(VDW )=18.271 E(ELEC)=32.113 |
| E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=2.022 |
| 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 200 steps -----------------------------
| E(kin)+E(total)=-13036.571 E(kin)=1240.657 temperature=100.852 |
| Etotal =-14277.228 grad(E)=16.087 E(BOND)=790.006 E(ANGL)=463.381 |
| E(DIHE)=1987.359 E(IMPR)=104.611 E(VDW )=1213.443 E(ELEC)=-18880.952 |
| E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=39.914 |
| 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 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=86.277 E(kin)=21.461 temperature=1.745 |
| Etotal =70.223 grad(E)=0.340 E(BOND)=20.045 E(ANGL)=14.005 |
| E(DIHE)=4.989 E(IMPR)=5.746 E(VDW )=43.222 E(ELEC)=83.766 |
| E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=2.487 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : 0.00533 0.00659 0.00133
ang. mom. [amu A/ps] : -19735.34046 -47809.89972 -79278.83953
kin. ener. [Kcal/mol] : 0.01817
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-13389.143 E(kin)=915.374 temperature=74.410 |
| Etotal =-14304.517 grad(E)=15.863 E(BOND)=793.123 E(ANGL)=468.218 |
| E(DIHE)=1982.439 E(IMPR)=114.940 E(VDW )=1224.155 E(ELEC)=-18930.300 |
| E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=38.748 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 563262 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-13729.008 E(kin)=946.912 temperature=76.974 |
| Etotal =-14675.920 grad(E)=13.696 E(BOND)=724.137 E(ANGL)=395.965 |
| E(DIHE)=1983.361 E(IMPR)=88.771 E(VDW )=1255.068 E(ELEC)=-19167.077 |
| E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=37.695 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13595.231 E(kin)=964.437 temperature=78.399 |
| Etotal =-14559.668 grad(E)=14.238 E(BOND)=729.330 E(ANGL)=404.904 |
| E(DIHE)=1982.728 E(IMPR)=94.033 E(VDW )=1225.062 E(ELEC)=-19038.058 |
| E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=38.021 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=107.629 E(kin)=21.129 temperature=1.718 |
| Etotal =93.740 grad(E)=0.470 E(BOND)=21.655 E(ANGL)=20.042 |
| E(DIHE)=2.205 E(IMPR)=5.851 E(VDW )=15.397 E(ELEC)=76.133 |
| E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=1.196 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 563927 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-13761.887 E(kin)=927.524 temperature=75.398 |
| Etotal =-14689.411 grad(E)=13.568 E(BOND)=721.841 E(ANGL)=390.722 |
| E(DIHE)=1980.976 E(IMPR)=92.322 E(VDW )=1273.890 E(ELEC)=-19195.234 |
| E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=40.896 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13751.215 E(kin)=926.072 temperature=75.280 |
| Etotal =-14677.288 grad(E)=13.691 E(BOND)=712.304 E(ANGL)=391.602 |
| E(DIHE)=1982.812 E(IMPR)=90.043 E(VDW )=1266.101 E(ELEC)=-19162.010 |
| E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=37.244 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.520 E(kin)=11.146 temperature=0.906 |
| Etotal =12.725 grad(E)=0.232 E(BOND)=18.897 E(ANGL)=8.998 |
| E(DIHE)=2.421 E(IMPR)=3.364 E(VDW )=7.328 E(ELEC)=22.810 |
| E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=2.225 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-13673.223 E(kin)=945.255 temperature=76.839 |
| Etotal =-14618.478 grad(E)=13.965 E(BOND)=720.817 E(ANGL)=398.253 |
| E(DIHE)=1982.770 E(IMPR)=92.038 E(VDW )=1245.582 E(ELEC)=-19100.034 |
| E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=37.632 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=109.138 E(kin)=25.560 temperature=2.078 |
| Etotal =89.068 grad(E)=0.460 E(BOND)=22.034 E(ANGL)=16.898 |
| E(DIHE)=2.316 E(IMPR)=5.173 E(VDW )=23.800 E(ELEC)=83.662 |
| E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.828 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 564545 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 565603 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-13768.624 E(kin)=941.891 temperature=76.566 |
| Etotal =-14710.515 grad(E)=13.451 E(BOND)=712.128 E(ANGL)=386.669 |
| E(DIHE)=1983.000 E(IMPR)=90.703 E(VDW )=1311.113 E(ELEC)=-19233.331 |
| E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=35.383 |
| 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)=-13769.901 E(kin)=923.785 temperature=75.094 |
| Etotal =-14693.686 grad(E)=13.610 E(BOND)=711.763 E(ANGL)=387.897 |
| E(DIHE)=1981.235 E(IMPR)=90.388 E(VDW )=1307.817 E(ELEC)=-19214.850 |
| E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=37.376 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=3.221 E(kin)=8.398 temperature=0.683 |
| Etotal =8.307 grad(E)=0.182 E(BOND)=19.206 E(ANGL)=8.313 |
| E(DIHE)=3.501 E(IMPR)=2.126 E(VDW )=19.855 E(ELEC)=25.996 |
| E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=3.167 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-13705.449 E(kin)=938.098 temperature=76.258 |
| Etotal =-14643.547 grad(E)=13.846 E(BOND)=717.799 E(ANGL)=394.801 |
| E(DIHE)=1982.258 E(IMPR)=91.488 E(VDW )=1266.327 E(ELEC)=-19138.306 |
| E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=37.547 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=100.106 E(kin)=23.695 temperature=1.926 |
| Etotal =81.048 grad(E)=0.425 E(BOND)=21.560 E(ANGL)=15.403 |
| E(DIHE)=2.861 E(IMPR)=4.466 E(VDW )=37.010 E(ELEC)=88.436 |
| E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=2.363 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 566385 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-13768.184 E(kin)=923.924 temperature=75.105 |
| Etotal =-14692.108 grad(E)=13.678 E(BOND)=720.664 E(ANGL)=391.319 |
| E(DIHE)=1992.869 E(IMPR)=92.355 E(VDW )=1242.608 E(ELEC)=-19172.187 |
| E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=33.903 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-13771.813 E(kin)=922.470 temperature=74.987 |
| Etotal =-14694.284 grad(E)=13.617 E(BOND)=714.302 E(ANGL)=389.756 |
| E(DIHE)=1987.105 E(IMPR)=88.479 E(VDW )=1283.042 E(ELEC)=-19200.973 |
| E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=38.862 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.263 E(kin)=7.799 temperature=0.634 |
| Etotal =9.941 grad(E)=0.072 E(BOND)=17.474 E(ANGL)=4.918 |
| E(DIHE)=3.025 E(IMPR)=4.150 E(VDW )=18.707 E(ELEC)=19.932 |
| E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.831 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-13722.040 E(kin)=934.191 temperature=75.940 |
| Etotal =-14656.231 grad(E)=13.789 E(BOND)=716.925 E(ANGL)=393.540 |
| E(DIHE)=1983.470 E(IMPR)=90.736 E(VDW )=1270.505 E(ELEC)=-19153.973 |
| E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=37.876 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=91.405 E(kin)=21.957 temperature=1.785 |
| Etotal =73.715 grad(E)=0.383 E(BOND)=20.670 E(ANGL)=13.739 |
| E(DIHE)=3.582 E(IMPR)=4.579 E(VDW )=34.164 E(ELEC)=81.862 |
| E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=2.553 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : 0.00699 0.01321 -0.00366
ang. mom. [amu A/ps] : 70145.86919 -29928.12194 -22329.25381
kin. ener. [Kcal/mol] : 0.05838
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-14066.000 E(kin)=626.107 temperature=50.896 |
| Etotal =-14692.108 grad(E)=13.678 E(BOND)=720.664 E(ANGL)=391.319 |
| E(DIHE)=1992.869 E(IMPR)=92.355 E(VDW )=1242.608 E(ELEC)=-19172.187 |
| E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=33.903 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 566587 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-14392.493 E(kin)=625.656 temperature=50.859 |
| Etotal =-15018.149 grad(E)=11.388 E(BOND)=651.603 E(ANGL)=321.511 |
| E(DIHE)=1985.602 E(IMPR)=73.438 E(VDW )=1273.172 E(ELEC)=-19359.129 |
| E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=32.547 |
| 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)=-14269.651 E(kin)=654.678 temperature=53.218 |
| Etotal =-14924.329 grad(E)=11.827 E(BOND)=660.009 E(ANGL)=339.694 |
| E(DIHE)=1989.464 E(IMPR)=77.297 E(VDW )=1245.599 E(ELEC)=-19276.191 |
| E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=34.942 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=98.770 E(kin)=19.989 temperature=1.625 |
| Etotal =82.420 grad(E)=0.491 E(BOND)=12.845 E(ANGL)=15.910 |
| E(DIHE)=2.381 E(IMPR)=5.018 E(VDW )=17.733 E(ELEC)=65.881 |
| E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=1.728 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 566943 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-14428.807 E(kin)=616.041 temperature=50.078 |
| Etotal =-15044.847 grad(E)=10.959 E(BOND)=653.138 E(ANGL)=315.627 |
| E(DIHE)=1985.406 E(IMPR)=73.365 E(VDW )=1358.753 E(ELEC)=-19471.183 |
| E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=35.553 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14415.912 E(kin)=619.001 temperature=50.318 |
| Etotal =-15034.914 grad(E)=11.191 E(BOND)=645.981 E(ANGL)=317.984 |
| E(DIHE)=1982.960 E(IMPR)=75.148 E(VDW )=1328.183 E(ELEC)=-19425.877 |
| E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=36.508 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=9.000 E(kin)=7.086 temperature=0.576 |
| Etotal =9.490 grad(E)=0.177 E(BOND)=7.065 E(ANGL)=4.843 |
| E(DIHE)=1.327 E(IMPR)=2.674 E(VDW )=29.134 E(ELEC)=34.784 |
| E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.723 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-14342.782 E(kin)=636.840 temperature=51.768 |
| Etotal =-14979.621 grad(E)=11.509 E(BOND)=652.995 E(ANGL)=328.839 |
| E(DIHE)=1986.212 E(IMPR)=76.222 E(VDW )=1286.891 E(ELEC)=-19351.034 |
| E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=35.725 |
| 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 100 steps -----------------------
| E(kin)+E(total)=101.323 E(kin)=23.304 temperature=1.894 |
| Etotal =80.615 grad(E)=0.487 E(BOND)=12.516 E(ANGL)=16.004 |
| E(DIHE)=3.780 E(IMPR)=4.162 E(VDW )=47.819 E(ELEC)=91.524 |
| E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=1.895 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 567280 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-14429.407 E(kin)=620.833 temperature=50.467 |
| Etotal =-15050.239 grad(E)=11.044 E(BOND)=655.527 E(ANGL)=313.362 |
| E(DIHE)=1984.412 E(IMPR)=76.833 E(VDW )=1327.471 E(ELEC)=-19449.677 |
| E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=37.376 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14432.144 E(kin)=615.397 temperature=50.025 |
| Etotal =-15047.541 grad(E)=11.126 E(BOND)=645.023 E(ANGL)=317.811 |
| E(DIHE)=1983.532 E(IMPR)=72.376 E(VDW )=1331.213 E(ELEC)=-19437.077 |
| E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=34.782 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=2.958 E(kin)=6.058 temperature=0.492 |
| Etotal =6.183 grad(E)=0.112 E(BOND)=6.316 E(ANGL)=4.679 |
| E(DIHE)=1.667 E(IMPR)=3.159 E(VDW )=14.813 E(ELEC)=15.782 |
| E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=1.070 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-14372.569 E(kin)=629.692 temperature=51.187 |
| Etotal =-15002.261 grad(E)=11.381 E(BOND)=650.338 E(ANGL)=325.163 |
| E(DIHE)=1985.319 E(IMPR)=74.940 E(VDW )=1301.665 E(ELEC)=-19379.715 |
| E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=35.411 |
| 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 150 steps -----------------------
| E(kin)+E(total)=92.853 E(kin)=21.828 temperature=1.774 |
| Etotal =73.283 grad(E)=0.442 E(BOND)=11.483 E(ANGL)=14.320 |
| E(DIHE)=3.471 E(IMPR)=4.262 E(VDW )=45.101 E(ELEC)=85.514 |
| E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=1.724 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 567920 intra-atom interactions
NBONDS: found 0 intra-atom interactions
NBONDS: found 568278 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-14404.787 E(kin)=611.787 temperature=49.732 |
| Etotal =-15016.574 grad(E)=11.280 E(BOND)=654.996 E(ANGL)=321.002 |
| E(DIHE)=1987.099 E(IMPR)=73.833 E(VDW )=1282.904 E(ELEC)=-19375.011 |
| E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=34.281 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14420.201 E(kin)=611.928 temperature=49.743 |
| Etotal =-15032.129 grad(E)=11.173 E(BOND)=645.794 E(ANGL)=317.143 |
| E(DIHE)=1982.447 E(IMPR)=75.035 E(VDW )=1304.418 E(ELEC)=-19397.211 |
| E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=36.053 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=8.400 E(kin)=4.995 temperature=0.406 |
| Etotal =10.343 grad(E)=0.073 E(BOND)=5.951 E(ANGL)=6.639 |
| E(DIHE)=1.859 E(IMPR)=1.687 E(VDW )=17.238 E(ELEC)=24.082 |
| E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=2.670 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-14384.477 E(kin)=625.251 temperature=50.826 |
| Etotal =-15009.728 grad(E)=11.329 E(BOND)=649.202 E(ANGL)=323.158 |
| E(DIHE)=1984.601 E(IMPR)=74.964 E(VDW )=1302.353 E(ELEC)=-19384.089 |
| E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=35.571 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=83.122 E(kin)=20.561 temperature=1.671 |
| Etotal =64.976 grad(E)=0.395 E(BOND)=10.565 E(ANGL)=13.300 |
| E(DIHE)=3.383 E(IMPR)=3.786 E(VDW )=40.016 E(ELEC)=75.411 |
| E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=2.022 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
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: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
SELRPN: 695 atoms have been selected out of 4127
PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
SELRPN: 4127 atoms have been selected out of 4127
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: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
SELRPN: 7 atoms have been selected out of 4127
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: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
SELRPN: 8 atoms have been selected out of 4127
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: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
SELRPN: 10 atoms have been selected out of 4127
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: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
SELRPN: 3 atoms have been selected out of 4127
PARRDR> !chirality CA
PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN
SELRPN: 81 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 81 atoms have been selected out of 4127
PARRDR>
PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 89 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 87 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN
SELRPN: 21 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
SELRPN: 90 atoms have been selected out of 4127
PARRDR> end
X-PLOR>
X-PLOR> vector do (vx=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vy=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
X-PLOR> vector do (vz=maxwell($bath)) (all)
SELRPN: 4127 atoms have been selected out of 4127
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= 12381
ASSVEL: current velocities taken.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/ps] : -0.00297 0.00720 -0.00081
ang. mom. [amu A/ps] : -12331.40235 2884.25781 -26412.62714
kin. ener. [Kcal/mol] : 0.01513
ROTSTP: CM translation and rotation removed.
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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)=-14707.116 E(kin)=309.458 temperature=25.156 |
| Etotal =-15016.574 grad(E)=11.280 E(BOND)=654.996 E(ANGL)=321.002 |
| E(DIHE)=1987.099 E(IMPR)=73.833 E(VDW )=1282.904 E(ELEC)=-19375.011 |
| E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=34.281 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- step= 50 at 0.20000 ps --------------------------------
| E(kin)+E(total)=-15038.675 E(kin)=322.417 temperature=26.209 |
| Etotal =-15361.092 grad(E)=7.854 E(BOND)=577.686 E(ANGL)=255.811 |
| E(DIHE)=1978.666 E(IMPR)=62.508 E(VDW )=1330.800 E(ELEC)=-19604.423 |
| E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=33.953 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-14919.066 E(kin)=347.975 temperature=28.287 |
| Etotal =-15267.040 grad(E)=8.557 E(BOND)=580.974 E(ANGL)=265.213 |
| E(DIHE)=1979.773 E(IMPR)=63.483 E(VDW )=1295.430 E(ELEC)=-19490.634 |
| E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=34.686 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=100.859 E(kin)=22.836 temperature=1.856 |
| Etotal =82.365 grad(E)=0.696 E(BOND)=13.968 E(ANGL)=14.387 |
| E(DIHE)=1.833 E(IMPR)=2.817 E(VDW )=21.875 E(ELEC)=74.744 |
| E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=1.876 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 568484 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 100 at 0.40000 ps --------------------------------
| E(kin)+E(total)=-15076.598 E(kin)=307.387 temperature=24.987 |
| Etotal =-15383.985 grad(E)=7.499 E(BOND)=579.093 E(ANGL)=245.614 |
| E(DIHE)=1980.090 E(IMPR)=60.091 E(VDW )=1392.203 E(ELEC)=-19680.163 |
| E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=35.182 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15061.835 E(kin)=311.708 temperature=25.339 |
| Etotal =-15373.543 grad(E)=7.730 E(BOND)=568.600 E(ANGL)=252.022 |
| E(DIHE)=1979.157 E(IMPR)=60.898 E(VDW )=1361.961 E(ELEC)=-19633.198 |
| E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=33.115 |
| 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)=10.482 E(kin)=6.658 temperature=0.541 |
| Etotal =11.146 grad(E)=0.250 E(BOND)=8.372 E(ANGL)=5.000 |
| E(DIHE)=1.370 E(IMPR)=2.277 E(VDW )=18.115 E(ELEC)=28.498 |
| E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=1.066 |
| 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 |
-------------------------------------------------------------------------------
--------------- averages for last 100 steps -----------------------------
| E(kin)+E(total)=-14990.450 E(kin)=329.841 temperature=26.813 |
| Etotal =-15320.292 grad(E)=8.144 E(BOND)=574.787 E(ANGL)=258.617 |
| E(DIHE)=1979.465 E(IMPR)=62.191 E(VDW )=1328.695 E(ELEC)=-19561.916 |
| E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=33.901 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 100 steps -----------------------
| E(kin)+E(total)=101.178 E(kin)=24.733 temperature=2.011 |
| Etotal =79.308 grad(E)=0.667 E(BOND)=13.072 E(ANGL)=12.629 |
| E(DIHE)=1.647 E(IMPR)=2.869 E(VDW )=38.858 E(ELEC)=90.997 |
| E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=1.716 |
| 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 |
-------------------------------------------------------------------------------
NBONDS: found 568670 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 150 at 0.60000 ps --------------------------------
| E(kin)+E(total)=-15074.968 E(kin)=312.596 temperature=25.411 |
| Etotal =-15387.564 grad(E)=7.571 E(BOND)=565.537 E(ANGL)=245.817 |
| E(DIHE)=1981.402 E(IMPR)=59.777 E(VDW )=1381.509 E(ELEC)=-19656.698 |
| E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=31.504 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15075.446 E(kin)=307.548 temperature=25.000 |
| Etotal =-15382.995 grad(E)=7.655 E(BOND)=567.990 E(ANGL)=249.420 |
| E(DIHE)=1977.603 E(IMPR)=60.235 E(VDW )=1391.324 E(ELEC)=-19666.965 |
| E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=33.450 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=0.843 E(kin)=3.773 temperature=0.307 |
| Etotal =3.797 grad(E)=0.132 E(BOND)=7.387 E(ANGL)=3.458 |
| E(DIHE)=1.631 E(IMPR)=1.564 E(VDW )=4.907 E(ELEC)=8.933 |
| E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=1.237 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 150 steps -----------------------------
| E(kin)+E(total)=-15018.782 E(kin)=322.410 temperature=26.209 |
| Etotal =-15341.193 grad(E)=7.981 E(BOND)=572.521 E(ANGL)=255.552 |
| E(DIHE)=1978.844 E(IMPR)=61.539 E(VDW )=1349.572 E(ELEC)=-19596.932 |
| E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=33.750 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 150 steps -----------------------
| E(kin)+E(total)=91.817 E(kin)=22.869 temperature=1.859 |
| Etotal =71.216 grad(E)=0.596 E(BOND)=11.932 E(ANGL)=11.363 |
| E(DIHE)=1.862 E(IMPR)=2.674 E(VDW )=43.431 E(ELEC)=89.438 |
| E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=1.587 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 568890 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- step= 200 at 0.80000 ps --------------------------------
| E(kin)+E(total)=-15054.665 E(kin)=298.875 temperature=24.295 |
| Etotal =-15353.541 grad(E)=7.994 E(BOND)=577.385 E(ANGL)=255.942 |
| E(DIHE)=1977.660 E(IMPR)=65.071 E(VDW )=1354.725 E(ELEC)=-19620.796 |
| E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=32.710 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 50 steps -----------------------------
| E(kin)+E(total)=-15066.197 E(kin)=304.863 temperature=24.782 |
| Etotal =-15371.060 grad(E)=7.716 E(BOND)=570.230 E(ANGL)=250.380 |
| E(DIHE)=1979.787 E(IMPR)=59.679 E(VDW )=1365.917 E(ELEC)=-19634.093 |
| E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=33.155 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 50 steps -----------------------
| E(kin)+E(total)=7.226 E(kin)=3.412 temperature=0.277 |
| Etotal =8.343 grad(E)=0.121 E(BOND)=7.104 E(ANGL)=2.679 |
| E(DIHE)=1.149 E(IMPR)=2.132 E(VDW )=8.736 E(ELEC)=16.439 |
| E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=0.777 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- averages for last 200 steps -----------------------------
| E(kin)+E(total)=-15030.636 E(kin)=318.024 temperature=25.852 |
| Etotal =-15348.660 grad(E)=7.915 E(BOND)=571.948 E(ANGL)=254.259 |
| E(DIHE)=1979.080 E(IMPR)=61.074 E(VDW )=1353.658 E(ELEC)=-19606.222 |
| E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=33.601 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- rms fluctations for last 200 steps -----------------------
| E(kin)+E(total)=82.203 E(kin)=21.281 temperature=1.730 |
| Etotal =63.154 grad(E)=0.532 E(BOND)=10.972 E(ANGL)=10.181 |
| E(DIHE)=1.760 E(IMPR)=2.674 E(VDW )=38.521 E(ELEC)=79.535 |
| E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=1.451 |
| 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 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : -0.50864 -21.13321 -7.67906
velocity [A/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= 12381
--------------- cycle= 1 ------ stepsize= 0.0000 -----------------------
| Etotal =-15353.541 grad(E)=7.994 E(BOND)=577.385 E(ANGL)=255.942 |
| E(DIHE)=1977.660 E(IMPR)=65.071 E(VDW )=1354.725 E(ELEC)=-19620.796 |
| E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=32.710 |
| 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= 2 ------ stepsize= 0.0000 -----------------------
| Etotal =-15361.370 grad(E)=7.667 E(BOND)=573.784 E(ANGL)=252.493 |
| E(DIHE)=1977.672 E(IMPR)=64.553 E(VDW )=1354.648 E(ELEC)=-19620.963 |
| E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=32.707 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 3 ------ stepsize= 0.0001 -----------------------
| Etotal =-15417.078 grad(E)=4.971 E(BOND)=547.187 E(ANGL)=229.060 |
| E(DIHE)=1977.841 E(IMPR)=61.017 E(VDW )=1354.063 E(ELEC)=-19622.471 |
| E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=32.690 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 4 ------ stepsize= 0.0001 -----------------------
| Etotal =-15451.004 grad(E)=3.837 E(BOND)=526.394 E(ANGL)=220.022 |
| E(DIHE)=1978.343 E(IMPR)=59.569 E(VDW )=1353.538 E(ELEC)=-19624.905 |
| E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=32.681 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 5 ------ stepsize= 0.0002 -----------------------
| Etotal =-15476.156 grad(E)=4.061 E(BOND)=509.065 E(ANGL)=212.781 |
| E(DIHE)=1978.359 E(IMPR)=60.213 E(VDW )=1351.998 E(ELEC)=-19624.513 |
| E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=32.609 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 6 ------ stepsize= 0.0000 -----------------------
| Etotal =-15476.521 grad(E)=4.582 E(BOND)=507.694 E(ANGL)=212.101 |
| E(DIHE)=1978.372 E(IMPR)=62.027 E(VDW )=1351.809 E(ELEC)=-19624.461 |
| E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=32.601 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 7 ------ stepsize= 0.0002 -----------------------
| Etotal =-15493.770 grad(E)=3.586 E(BOND)=502.308 E(ANGL)=206.963 |
| E(DIHE)=1977.451 E(IMPR)=57.672 E(VDW )=1349.553 E(ELEC)=-19623.699 |
| E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=32.545 |
| 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= 8 ------ stepsize= 0.0000 -----------------------
| Etotal =-15495.794 grad(E)=2.466 E(BOND)=501.656 E(ANGL)=207.273 |
| E(DIHE)=1977.655 E(IMPR)=55.493 E(VDW )=1350.054 E(ELEC)=-19623.884 |
| E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=32.553 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 9 ------ stepsize= 0.0001 -----------------------
| Etotal =-15503.970 grad(E)=1.897 E(BOND)=498.455 E(ANGL)=205.226 |
| E(DIHE)=1977.618 E(IMPR)=53.814 E(VDW )=1349.269 E(ELEC)=-19624.311 |
| E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=32.555 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 10 ------ stepsize= 0.0001 -----------------------
| Etotal =-15506.215 grad(E)=2.823 E(BOND)=496.783 E(ANGL)=204.118 |
| E(DIHE)=1977.632 E(IMPR)=55.317 E(VDW )=1348.628 E(ELEC)=-19624.682 |
| E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=32.562 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 11 ------ stepsize= 0.0002 -----------------------
| Etotal =-15518.370 grad(E)=2.265 E(BOND)=493.948 E(ANGL)=201.485 |
| E(DIHE)=1977.851 E(IMPR)=52.691 E(VDW )=1346.676 E(ELEC)=-19627.139 |
| E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=32.602 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 12 ------ stepsize= 0.0000 -----------------------
| Etotal =-15518.716 grad(E)=2.658 E(BOND)=493.960 E(ANGL)=201.292 |
| E(DIHE)=1977.904 E(IMPR)=53.282 E(VDW )=1346.318 E(ELEC)=-19627.628 |
| E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=32.615 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 13 ------ stepsize= 0.0003 -----------------------
| Etotal =-15530.607 grad(E)=2.051 E(BOND)=493.205 E(ANGL)=198.931 |
| E(DIHE)=1977.700 E(IMPR)=52.061 E(VDW )=1343.985 E(ELEC)=-19632.716 |
| E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=32.680 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 14 ------ stepsize= 0.0000 -----------------------
| Etotal =-15530.673 grad(E)=2.205 E(BOND)=493.386 E(ANGL)=198.905 |
| E(DIHE)=1977.695 E(IMPR)=52.404 E(VDW )=1343.818 E(ELEC)=-19633.121 |
| E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=32.688 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 15 ------ stepsize= 0.0003 -----------------------
| Etotal =-15541.805 grad(E)=1.772 E(BOND)=493.725 E(ANGL)=196.929 |
| E(DIHE)=1977.333 E(IMPR)=51.215 E(VDW )=1342.070 E(ELEC)=-19639.302 |
| E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=32.722 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 16 ------ stepsize= 0.0001 -----------------------
| Etotal =-15543.394 grad(E)=2.456 E(BOND)=495.521 E(ANGL)=196.773 |
| E(DIHE)=1977.191 E(IMPR)=52.274 E(VDW )=1341.259 E(ELEC)=-19642.661 |
| E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=32.759 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 17 ------ stepsize= 0.0003 -----------------------
| Etotal =-15554.701 grad(E)=3.288 E(BOND)=497.477 E(ANGL)=194.507 |
| E(DIHE)=1977.934 E(IMPR)=54.119 E(VDW )=1339.444 E(ELEC)=-19654.573 |
| E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=32.887 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 18 ------ stepsize= 0.0000 -----------------------
| Etotal =-15554.844 grad(E)=2.947 E(BOND)=496.990 E(ANGL)=194.489 |
| E(DIHE)=1977.851 E(IMPR)=53.260 E(VDW )=1339.583 E(ELEC)=-19653.381 |
| E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=32.869 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 19 ------ stepsize= 0.0002 -----------------------
| Etotal =-15563.643 grad(E)=2.938 E(BOND)=500.470 E(ANGL)=194.515 |
| E(DIHE)=1978.559 E(IMPR)=52.990 E(VDW )=1338.667 E(ELEC)=-19665.433 |
| E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=33.007 |
| 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= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =-15564.142 grad(E)=2.320 E(BOND)=499.344 E(ANGL)=194.227 |
| E(DIHE)=1978.410 E(IMPR)=51.739 E(VDW )=1338.773 E(ELEC)=-19663.171 |
| E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=32.975 |
| 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= 21 ------ stepsize= 0.0002 -----------------------
| Etotal =-15572.176 grad(E)=1.530 E(BOND)=499.981 E(ANGL)=193.369 |
| E(DIHE)=1978.156 E(IMPR)=50.871 E(VDW )=1338.450 E(ELEC)=-19669.532 |
| E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=33.001 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 22 ------ stepsize= 0.0001 -----------------------
| Etotal =-15573.663 grad(E)=2.024 E(BOND)=501.735 E(ANGL)=193.481 |
| E(DIHE)=1978.009 E(IMPR)=51.842 E(VDW )=1338.377 E(ELEC)=-19673.678 |
| E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=33.028 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 23 ------ stepsize= 0.0003 -----------------------
| Etotal =-15575.831 grad(E)=3.090 E(BOND)=504.067 E(ANGL)=193.766 |
| E(DIHE)=1977.747 E(IMPR)=53.968 E(VDW )=1338.290 E(ELEC)=-19680.225 |
| E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=33.011 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 24 ------ stepsize= -0.0001 -----------------------
| Etotal =-15577.923 grad(E)=1.616 E(BOND)=502.590 E(ANGL)=193.337 |
| E(DIHE)=1977.843 E(IMPR)=51.012 E(VDW )=1338.272 E(ELEC)=-19677.530 |
| E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=33.015 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 25 ------ stepsize= 0.0002 -----------------------
| Etotal =-15582.198 grad(E)=1.183 E(BOND)=501.598 E(ANGL)=192.596 |
| E(DIHE)=1977.853 E(IMPR)=50.269 E(VDW )=1338.056 E(ELEC)=-19679.075 |
| E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=32.979 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 26 ------ stepsize= 0.0002 -----------------------
| Etotal =-15584.312 grad(E)=1.725 E(BOND)=501.503 E(ANGL)=192.361 |
| E(DIHE)=1977.892 E(IMPR)=50.721 E(VDW )=1337.881 E(ELEC)=-19681.162 |
| E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=32.939 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 27 ------ stepsize= 0.0003 -----------------------
| Etotal =-15591.861 grad(E)=1.700 E(BOND)=499.483 E(ANGL)=191.275 |
| E(DIHE)=1978.187 E(IMPR)=50.258 E(VDW )=1337.970 E(ELEC)=-19685.580 |
| E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=32.867 |
| 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= 28 ------ stepsize= 0.0001 -----------------------
| Etotal =-15592.119 grad(E)=2.041 E(BOND)=499.422 E(ANGL)=191.324 |
| E(DIHE)=1978.262 E(IMPR)=50.811 E(VDW )=1338.049 E(ELEC)=-19686.559 |
| E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=32.857 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 29 ------ stepsize= 0.0003 -----------------------
| Etotal =-15595.183 grad(E)=3.177 E(BOND)=498.831 E(ANGL)=192.513 |
| E(DIHE)=1978.213 E(IMPR)=53.173 E(VDW )=1338.738 E(ELEC)=-19693.119 |
| E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=32.680 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 30 ------ stepsize= -0.0001 -----------------------
| Etotal =-15596.975 grad(E)=1.821 E(BOND)=498.469 E(ANGL)=191.728 |
| E(DIHE)=1978.218 E(IMPR)=50.367 E(VDW )=1338.396 E(ELEC)=-19690.642 |
| E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=32.738 |
| 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= 31 ------ stepsize= 0.0002 -----------------------
| Etotal =-15600.994 grad(E)=1.382 E(BOND)=497.841 E(ANGL)=192.075 |
| E(DIHE)=1978.240 E(IMPR)=49.637 E(VDW )=1338.980 E(ELEC)=-19694.050 |
| E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=32.564 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 32 ------ stepsize= 0.0000 -----------------------
| Etotal =-15601.000 grad(E)=1.437 E(BOND)=497.855 E(ANGL)=192.112 |
| E(DIHE)=1978.241 E(IMPR)=49.698 E(VDW )=1339.008 E(ELEC)=-19694.190 |
| E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=32.557 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 33 ------ stepsize= 0.0002 -----------------------
| Etotal =-15604.217 grad(E)=1.120 E(BOND)=497.074 E(ANGL)=191.833 |
| E(DIHE)=1978.328 E(IMPR)=48.854 E(VDW )=1339.671 E(ELEC)=-19696.128 |
| E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=32.415 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 34 ------ stepsize= 0.0001 -----------------------
| Etotal =-15604.497 grad(E)=1.456 E(BOND)=496.984 E(ANGL)=191.880 |
| E(DIHE)=1978.369 E(IMPR)=49.095 E(VDW )=1339.954 E(ELEC)=-19696.890 |
| E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=32.361 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 35 ------ stepsize= 0.0003 -----------------------
| Etotal =-15608.528 grad(E)=1.466 E(BOND)=496.100 E(ANGL)=191.180 |
| E(DIHE)=1978.363 E(IMPR)=49.072 E(VDW )=1341.123 E(ELEC)=-19700.363 |
| E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=32.194 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 36 ------ stepsize= 0.0000 -----------------------
| Etotal =-15608.625 grad(E)=1.711 E(BOND)=496.079 E(ANGL)=191.160 |
| E(DIHE)=1978.366 E(IMPR)=49.426 E(VDW )=1341.352 E(ELEC)=-19700.988 |
| E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=32.166 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 37 ------ stepsize= 0.0002 -----------------------
| Etotal =-15613.231 grad(E)=1.283 E(BOND)=496.295 E(ANGL)=191.293 |
| E(DIHE)=1978.368 E(IMPR)=48.982 E(VDW )=1342.904 E(ELEC)=-19706.786 |
| E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=31.990 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 38 ------ stepsize= 0.0000 -----------------------
| Etotal =-15613.294 grad(E)=1.434 E(BOND)=496.454 E(ANGL)=191.399 |
| E(DIHE)=1978.373 E(IMPR)=49.213 E(VDW )=1343.126 E(ELEC)=-19707.540 |
| E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=31.969 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 39 ------ stepsize= 0.0003 -----------------------
| Etotal =-15617.640 grad(E)=1.133 E(BOND)=496.965 E(ANGL)=191.638 |
| E(DIHE)=1978.161 E(IMPR)=48.702 E(VDW )=1344.745 E(ELEC)=-19713.211 |
| E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=31.824 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =-15618.156 grad(E)=1.530 E(BOND)=497.764 E(ANGL)=192.082 |
| E(DIHE)=1978.069 E(IMPR)=49.056 E(VDW )=1345.589 E(ELEC)=-19715.939 |
| E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=31.761 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 41 ------ stepsize= 0.0003 -----------------------
| Etotal =-15618.163 grad(E)=3.282 E(BOND)=499.969 E(ANGL)=192.334 |
| E(DIHE)=1977.321 E(IMPR)=52.659 E(VDW )=1348.169 E(ELEC)=-19723.865 |
| E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=31.687 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 42 ------ stepsize= -0.0002 -----------------------
| Etotal =-15620.589 grad(E)=1.454 E(BOND)=498.518 E(ANGL)=192.000 |
| E(DIHE)=1977.684 E(IMPR)=49.067 E(VDW )=1346.830 E(ELEC)=-19719.915 |
| E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=31.719 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 43 ------ stepsize= 0.0002 -----------------------
| Etotal =-15623.697 grad(E)=0.921 E(BOND)=498.881 E(ANGL)=191.371 |
| E(DIHE)=1977.641 E(IMPR)=48.321 E(VDW )=1348.003 E(ELEC)=-19723.339 |
| E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=31.754 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 44 ------ stepsize= 0.0001 -----------------------
| Etotal =-15624.353 grad(E)=1.187 E(BOND)=499.687 E(ANGL)=191.270 |
| E(DIHE)=1977.622 E(IMPR)=48.362 E(VDW )=1348.898 E(ELEC)=-19725.782 |
| E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=31.785 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 45 ------ stepsize= 0.0003 -----------------------
| Etotal =-15627.546 grad(E)=0.966 E(BOND)=499.964 E(ANGL)=190.516 |
| E(DIHE)=1977.645 E(IMPR)=48.237 E(VDW )=1350.417 E(ELEC)=-19729.915 |
| E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=31.914 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 46 ------ stepsize= 0.0001 -----------------------
| Etotal =-15627.800 grad(E)=1.249 E(BOND)=500.362 E(ANGL)=190.429 |
| E(DIHE)=1977.663 E(IMPR)=48.576 E(VDW )=1351.013 E(ELEC)=-19731.447 |
| E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=31.965 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 47 ------ stepsize= 0.0004 -----------------------
| Etotal =-15629.760 grad(E)=1.908 E(BOND)=501.045 E(ANGL)=190.437 |
| E(DIHE)=1977.354 E(IMPR)=49.605 E(VDW )=1353.305 E(ELEC)=-19737.205 |
| E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=32.186 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 48 ------ stepsize= -0.0001 -----------------------
| Etotal =-15630.208 grad(E)=1.279 E(BOND)=500.637 E(ANGL)=190.306 |
| E(DIHE)=1977.441 E(IMPR)=48.630 E(VDW )=1352.590 E(ELEC)=-19735.476 |
| E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=32.117 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 49 ------ stepsize= 0.0002 -----------------------
| Etotal =-15632.926 grad(E)=1.061 E(BOND)=500.250 E(ANGL)=190.284 |
| E(DIHE)=1977.279 E(IMPR)=48.134 E(VDW )=1354.285 E(ELEC)=-19738.993 |
| E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=32.283 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =-15632.971 grad(E)=1.202 E(BOND)=500.279 E(ANGL)=190.341 |
| E(DIHE)=1977.259 E(IMPR)=48.249 E(VDW )=1354.546 E(ELEC)=-19739.510 |
| E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=32.308 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 51 ------ stepsize= 0.0003 -----------------------
| Etotal =-15635.608 grad(E)=1.099 E(BOND)=499.133 E(ANGL)=190.011 |
| E(DIHE)=1977.273 E(IMPR)=47.681 E(VDW )=1356.371 E(ELEC)=-19742.076 |
| E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=32.500 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 52 ------ stepsize= 0.0000 -----------------------
| Etotal =-15635.625 grad(E)=1.190 E(BOND)=499.090 E(ANGL)=190.020 |
| E(DIHE)=1977.276 E(IMPR)=47.739 E(VDW )=1356.537 E(ELEC)=-19742.300 |
| E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=32.517 |
| 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= 53 ------ stepsize= 0.0003 -----------------------
| Etotal =-15636.801 grad(E)=1.952 E(BOND)=498.023 E(ANGL)=189.474 |
| E(DIHE)=1977.254 E(IMPR)=48.640 E(VDW )=1358.671 E(ELEC)=-19744.940 |
| E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=32.724 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 54 ------ stepsize= -0.0001 -----------------------
| Etotal =-15637.306 grad(E)=1.188 E(BOND)=498.249 E(ANGL)=189.558 |
| E(DIHE)=1977.257 E(IMPR)=47.695 E(VDW )=1357.896 E(ELEC)=-19744.008 |
| E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=32.648 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 55 ------ stepsize= 0.0002 -----------------------
| Etotal =-15639.277 grad(E)=0.756 E(BOND)=497.803 E(ANGL)=189.087 |
| E(DIHE)=1977.141 E(IMPR)=47.364 E(VDW )=1359.323 E(ELEC)=-19746.105 |
| E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=32.742 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 56 ------ stepsize= 0.0000 -----------------------
| Etotal =-15639.341 grad(E)=0.883 E(BOND)=497.804 E(ANGL)=189.055 |
| E(DIHE)=1977.120 E(IMPR)=47.468 E(VDW )=1359.641 E(ELEC)=-19746.557 |
| E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=32.764 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 57 ------ stepsize= 0.0002 -----------------------
| Etotal =-15640.985 grad(E)=0.645 E(BOND)=498.020 E(ANGL)=188.945 |
| E(DIHE)=1976.927 E(IMPR)=47.122 E(VDW )=1360.613 E(ELEC)=-19748.842 |
| E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=32.736 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 58 ------ stepsize= 0.0002 -----------------------
| Etotal =-15641.436 grad(E)=0.928 E(BOND)=498.551 E(ANGL)=189.095 |
| E(DIHE)=1976.769 E(IMPR)=47.144 E(VDW )=1361.483 E(ELEC)=-19750.817 |
| E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=32.716 |
| 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= 59 ------ stepsize= 0.0004 -----------------------
| Etotal =-15643.294 grad(E)=1.327 E(BOND)=499.216 E(ANGL)=188.730 |
| E(DIHE)=1976.873 E(IMPR)=47.587 E(VDW )=1363.212 E(ELEC)=-19755.107 |
| E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=32.687 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 60 ------ stepsize= 0.0000 -----------------------
| Etotal =-15643.318 grad(E)=1.188 E(BOND)=499.103 E(ANGL)=188.733 |
| E(DIHE)=1976.861 E(IMPR)=47.419 E(VDW )=1363.031 E(ELEC)=-19754.672 |
| E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=32.689 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 61 ------ stepsize= 0.0002 -----------------------
| Etotal =-15645.168 grad(E)=0.958 E(BOND)=499.528 E(ANGL)=188.228 |
| E(DIHE)=1976.911 E(IMPR)=47.449 E(VDW )=1364.670 E(ELEC)=-19758.017 |
| E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=32.678 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 62 ------ stepsize= 0.0000 -----------------------
| Etotal =-15645.168 grad(E)=0.942 E(BOND)=499.514 E(ANGL)=188.232 |
| E(DIHE)=1976.910 E(IMPR)=47.430 E(VDW )=1364.641 E(ELEC)=-19757.960 |
| E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=32.678 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 63 ------ stepsize= 0.0002 -----------------------
| Etotal =-15646.675 grad(E)=0.783 E(BOND)=499.380 E(ANGL)=187.797 |
| E(DIHE)=1976.897 E(IMPR)=47.279 E(VDW )=1365.702 E(ELEC)=-19759.812 |
| E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=32.637 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 64 ------ stepsize= 0.0001 -----------------------
| Etotal =-15646.820 grad(E)=1.040 E(BOND)=499.458 E(ANGL)=187.701 |
| E(DIHE)=1976.894 E(IMPR)=47.456 E(VDW )=1366.161 E(ELEC)=-19760.588 |
| E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=32.622 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 65 ------ stepsize= 0.0002 -----------------------
| Etotal =-15647.943 grad(E)=1.319 E(BOND)=499.986 E(ANGL)=187.701 |
| E(DIHE)=1977.033 E(IMPR)=47.393 E(VDW )=1367.629 E(ELEC)=-19763.783 |
| E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=32.512 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 66 ------ stepsize= -0.0001 -----------------------
| Etotal =-15648.071 grad(E)=0.967 E(BOND)=499.785 E(ANGL)=187.657 |
| E(DIHE)=1976.998 E(IMPR)=47.139 E(VDW )=1367.264 E(ELEC)=-19763.009 |
| E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=32.538 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 67 ------ stepsize= 0.0002 -----------------------
| Etotal =-15649.576 grad(E)=0.671 E(BOND)=500.140 E(ANGL)=187.766 |
| E(DIHE)=1976.995 E(IMPR)=46.875 E(VDW )=1368.211 E(ELEC)=-19765.542 |
| E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=32.445 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 68 ------ stepsize= 0.0001 -----------------------
| Etotal =-15649.847 grad(E)=0.910 E(BOND)=500.558 E(ANGL)=187.965 |
| E(DIHE)=1976.998 E(IMPR)=47.037 E(VDW )=1368.843 E(ELEC)=-19767.164 |
| E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=32.388 |
| 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= 69 ------ stepsize= 0.0003 -----------------------
| Etotal =-15651.520 grad(E)=0.792 E(BOND)=500.776 E(ANGL)=187.983 |
| E(DIHE)=1976.766 E(IMPR)=46.952 E(VDW )=1370.613 E(ELEC)=-19770.401 |
| E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=32.300 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 70 ------ stepsize= 0.0000 -----------------------
| Etotal =-15651.527 grad(E)=0.843 E(BOND)=500.820 E(ANGL)=188.003 |
| E(DIHE)=1976.752 E(IMPR)=46.998 E(VDW )=1370.736 E(ELEC)=-19770.619 |
| E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=32.294 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 71 ------ stepsize= 0.0003 -----------------------
| Etotal =-15653.009 grad(E)=0.851 E(BOND)=500.067 E(ANGL)=187.881 |
| E(DIHE)=1976.594 E(IMPR)=46.954 E(VDW )=1372.433 E(ELEC)=-19772.717 |
| E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=32.206 |
| 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= 72 ------ stepsize= 0.0000 -----------------------
| Etotal =-15653.010 grad(E)=0.876 E(BOND)=500.057 E(ANGL)=187.887 |
| E(DIHE)=1976.590 E(IMPR)=46.972 E(VDW )=1372.485 E(ELEC)=-19772.779 |
| E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=32.204 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 73 ------ stepsize= 0.0003 -----------------------
| Etotal =-15653.822 grad(E)=1.354 E(BOND)=499.249 E(ANGL)=188.065 |
| E(DIHE)=1976.502 E(IMPR)=47.475 E(VDW )=1374.266 E(ELEC)=-19775.026 |
| E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=32.088 |
| 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= 74 ------ stepsize= -0.0001 -----------------------
| Etotal =-15654.031 grad(E)=0.891 E(BOND)=499.421 E(ANGL)=187.955 |
| E(DIHE)=1976.527 E(IMPR)=47.008 E(VDW )=1373.701 E(ELEC)=-19774.328 |
| E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=32.123 |
| 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= 75 ------ stepsize= 0.0002 -----------------------
| Etotal =-15655.235 grad(E)=0.680 E(BOND)=499.013 E(ANGL)=188.206 |
| E(DIHE)=1976.451 E(IMPR)=46.896 E(VDW )=1374.949 E(ELEC)=-19776.303 |
| E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=32.050 |
| 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= 76 ------ stepsize= 0.0000 -----------------------
| Etotal =-15655.275 grad(E)=0.806 E(BOND)=498.983 E(ANGL)=188.301 |
| E(DIHE)=1976.437 E(IMPR)=46.981 E(VDW )=1375.228 E(ELEC)=-19776.733 |
| E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=32.034 |
| 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= 77 ------ stepsize= 0.0003 -----------------------
| Etotal =-15656.163 grad(E)=0.968 E(BOND)=498.854 E(ANGL)=188.478 |
| E(DIHE)=1976.253 E(IMPR)=47.277 E(VDW )=1376.589 E(ELEC)=-19779.127 |
| E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=32.011 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 78 ------ stepsize= 0.0000 -----------------------
| Etotal =-15656.178 grad(E)=0.855 E(BOND)=498.848 E(ANGL)=188.443 |
| E(DIHE)=1976.273 E(IMPR)=47.169 E(VDW )=1376.434 E(ELEC)=-19778.859 |
| E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=32.013 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 79 ------ stepsize= 0.0002 -----------------------
| Etotal =-15657.261 grad(E)=0.604 E(BOND)=498.763 E(ANGL)=188.417 |
| E(DIHE)=1975.991 E(IMPR)=47.152 E(VDW )=1377.715 E(ELEC)=-19780.879 |
| E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=32.026 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 80 ------ stepsize= 0.0001 -----------------------
| Etotal =-15657.307 grad(E)=0.724 E(BOND)=498.803 E(ANGL)=188.452 |
| E(DIHE)=1975.921 E(IMPR)=47.257 E(VDW )=1378.043 E(ELEC)=-19781.386 |
| E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=32.029 |
| 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= 81 ------ stepsize= 0.0002 -----------------------
| Etotal =-15658.466 grad(E)=0.530 E(BOND)=498.537 E(ANGL)=187.980 |
| E(DIHE)=1975.948 E(IMPR)=46.976 E(VDW )=1379.298 E(ELEC)=-19782.785 |
| E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=32.067 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 82 ------ stepsize= 0.0002 -----------------------
| Etotal =-15658.731 grad(E)=0.754 E(BOND)=498.543 E(ANGL)=187.768 |
| E(DIHE)=1975.975 E(IMPR)=46.971 E(VDW )=1380.270 E(ELEC)=-19783.837 |
| E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=32.098 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 83 ------ stepsize= 0.0004 -----------------------
| Etotal =-15660.036 grad(E)=0.834 E(BOND)=499.199 E(ANGL)=187.645 |
| E(DIHE)=1975.688 E(IMPR)=47.130 E(VDW )=1382.400 E(ELEC)=-19787.814 |
| E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=32.260 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 84 ------ stepsize= 0.0000 -----------------------
| Etotal =-15660.045 grad(E)=0.768 E(BOND)=499.118 E(ANGL)=187.634 |
| E(DIHE)=1975.709 E(IMPR)=47.067 E(VDW )=1382.232 E(ELEC)=-19787.509 |
| E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=32.247 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 569264 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 85 ------ stepsize= 0.0004 -----------------------
| Etotal =-15660.970 grad(E)=1.109 E(BOND)=500.248 E(ANGL)=187.956 |
| E(DIHE)=1975.626 E(IMPR)=47.273 E(VDW )=1384.188 E(ELEC)=-19792.158 |
| E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=32.409 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 86 ------ stepsize= -0.0001 -----------------------
| Etotal =-15661.059 grad(E)=0.838 E(BOND)=499.921 E(ANGL)=187.835 |
| E(DIHE)=1975.643 E(IMPR)=47.060 E(VDW )=1383.734 E(ELEC)=-19791.099 |
| E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=32.371 |
| 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= 87 ------ stepsize= 0.0002 -----------------------
| Etotal =-15661.904 grad(E)=0.870 E(BOND)=500.701 E(ANGL)=188.040 |
| E(DIHE)=1975.616 E(IMPR)=46.999 E(VDW )=1385.318 E(ELEC)=-19794.530 |
| E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=32.464 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 88 ------ stepsize= 0.0000 -----------------------
| Etotal =-15661.928 grad(E)=0.737 E(BOND)=500.561 E(ANGL)=187.992 |
| E(DIHE)=1975.619 E(IMPR)=46.916 E(VDW )=1385.088 E(ELEC)=-19794.041 |
| E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=32.450 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 89 ------ stepsize= 0.0002 -----------------------
| Etotal =-15662.817 grad(E)=0.602 E(BOND)=500.724 E(ANGL)=187.881 |
| E(DIHE)=1975.581 E(IMPR)=46.764 E(VDW )=1386.155 E(ELEC)=-19795.894 |
| E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=32.470 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 90 ------ stepsize= 0.0001 -----------------------
| Etotal =-15662.919 grad(E)=0.814 E(BOND)=500.887 E(ANGL)=187.888 |
| E(DIHE)=1975.565 E(IMPR)=46.845 E(VDW )=1386.667 E(ELEC)=-19796.766 |
| E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=32.481 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 91 ------ stepsize= 0.0002 -----------------------
| Etotal =-15663.676 grad(E)=0.931 E(BOND)=501.116 E(ANGL)=187.605 |
| E(DIHE)=1975.556 E(IMPR)=46.958 E(VDW )=1388.283 E(ELEC)=-19799.255 |
| E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=32.475 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 92 ------ stepsize= 0.0000 -----------------------
| Etotal =-15663.721 grad(E)=0.737 E(BOND)=501.041 E(ANGL)=187.637 |
| E(DIHE)=1975.557 E(IMPR)=46.808 E(VDW )=1387.970 E(ELEC)=-19798.781 |
| E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=32.476 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 93 ------ stepsize= 0.0002 -----------------------
| Etotal =-15664.684 grad(E)=0.495 E(BOND)=500.979 E(ANGL)=187.328 |
| E(DIHE)=1975.542 E(IMPR)=46.869 E(VDW )=1389.023 E(ELEC)=-19800.474 |
| E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=32.447 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 94 ------ stepsize= 0.0002 -----------------------
| Etotal =-15664.961 grad(E)=0.664 E(BOND)=501.132 E(ANGL)=187.198 |
| E(DIHE)=1975.535 E(IMPR)=47.099 E(VDW )=1389.985 E(ELEC)=-19801.983 |
| E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=32.423 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 95 ------ stepsize= 0.0004 -----------------------
| Etotal =-15666.088 grad(E)=0.625 E(BOND)=500.955 E(ANGL)=187.460 |
| E(DIHE)=1975.662 E(IMPR)=47.232 E(VDW )=1391.745 E(ELEC)=-19804.953 |
| E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=32.349 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 96 ------ stepsize= 0.0000 -----------------------
| Etotal =-15666.103 grad(E)=0.701 E(BOND)=500.979 E(ANGL)=187.528 |
| E(DIHE)=1975.680 E(IMPR)=47.288 E(VDW )=1391.980 E(ELEC)=-19805.341 |
| E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=32.340 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 97 ------ stepsize= 0.0004 -----------------------
| Etotal =-15666.249 grad(E)=1.470 E(BOND)=500.521 E(ANGL)=187.778 |
| E(DIHE)=1975.590 E(IMPR)=47.891 E(VDW )=1394.041 E(ELEC)=-19807.901 |
| E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=32.285 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 98 ------ stepsize= -0.0002 -----------------------
| Etotal =-15666.713 grad(E)=0.715 E(BOND)=500.647 E(ANGL)=187.604 |
| E(DIHE)=1975.630 E(IMPR)=47.240 E(VDW )=1393.072 E(ELEC)=-19806.711 |
| E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=32.309 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 99 ------ stepsize= 0.0002 -----------------------
| Etotal =-15667.437 grad(E)=0.531 E(BOND)=500.158 E(ANGL)=187.572 |
| E(DIHE)=1975.508 E(IMPR)=46.963 E(VDW )=1394.188 E(ELEC)=-19807.745 |
| E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=32.291 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0000 -----------------------
| Etotal =-15667.463 grad(E)=0.631 E(BOND)=500.084 E(ANGL)=187.592 |
| E(DIHE)=1975.481 E(IMPR)=46.964 E(VDW )=1394.447 E(ELEC)=-19807.981 |
| E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=32.288 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 101 ------ stepsize= 0.0002 -----------------------
| Etotal =-15668.140 grad(E)=0.618 E(BOND)=499.771 E(ANGL)=187.468 |
| E(DIHE)=1975.376 E(IMPR)=46.996 E(VDW )=1395.494 E(ELEC)=-19809.116 |
| E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=32.270 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 102 ------ stepsize= 0.0000 -----------------------
| Etotal =-15668.159 grad(E)=0.729 E(BOND)=499.731 E(ANGL)=187.460 |
| E(DIHE)=1975.356 E(IMPR)=47.073 E(VDW )=1395.704 E(ELEC)=-19809.341 |
| E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=32.266 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 103 ------ stepsize= 0.0002 -----------------------
| Etotal =-15668.958 grad(E)=0.569 E(BOND)=499.820 E(ANGL)=187.371 |
| E(DIHE)=1975.368 E(IMPR)=46.926 E(VDW )=1397.033 E(ELEC)=-19811.187 |
| E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=32.236 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 104 ------ stepsize= 0.0000 -----------------------
| Etotal =-15668.976 grad(E)=0.656 E(BOND)=499.867 E(ANGL)=187.376 |
| E(DIHE)=1975.371 E(IMPR)=46.961 E(VDW )=1397.264 E(ELEC)=-19811.504 |
| E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=32.232 |
| 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= 105 ------ stepsize= 0.0002 -----------------------
| Etotal =-15669.795 grad(E)=0.507 E(BOND)=500.269 E(ANGL)=187.305 |
| E(DIHE)=1975.162 E(IMPR)=46.875 E(VDW )=1398.536 E(ELEC)=-19813.675 |
| E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=32.186 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 106 ------ stepsize= 0.0001 -----------------------
| Etotal =-15669.850 grad(E)=0.639 E(BOND)=500.461 E(ANGL)=187.323 |
| E(DIHE)=1975.094 E(IMPR)=46.951 E(VDW )=1398.965 E(ELEC)=-19814.397 |
| E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=32.172 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 107 ------ stepsize= 0.0003 -----------------------
| Etotal =-15670.728 grad(E)=0.630 E(BOND)=500.875 E(ANGL)=187.319 |
| E(DIHE)=1974.934 E(IMPR)=47.015 E(VDW )=1400.287 E(ELEC)=-19816.923 |
| E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=32.090 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 108 ------ stepsize= 0.0000 -----------------------
| Etotal =-15670.731 grad(E)=0.665 E(BOND)=500.911 E(ANGL)=187.329 |
| E(DIHE)=1974.925 E(IMPR)=47.041 E(VDW )=1400.364 E(ELEC)=-19817.066 |
| E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=32.086 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 109 ------ stepsize= 0.0003 -----------------------
| Etotal =-15671.251 grad(E)=1.059 E(BOND)=501.139 E(ANGL)=187.393 |
| E(DIHE)=1974.921 E(IMPR)=47.250 E(VDW )=1401.711 E(ELEC)=-19819.140 |
| E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=31.996 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 110 ------ stepsize= -0.0001 -----------------------
| Etotal =-15671.356 grad(E)=0.727 E(BOND)=501.024 E(ANGL)=187.337 |
| E(DIHE)=1974.920 E(IMPR)=47.032 E(VDW )=1401.315 E(ELEC)=-19818.540 |
| E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=32.021 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 111 ------ stepsize= 0.0002 -----------------------
| Etotal =-15671.992 grad(E)=0.580 E(BOND)=501.176 E(ANGL)=187.345 |
| E(DIHE)=1974.864 E(IMPR)=46.879 E(VDW )=1402.255 E(ELEC)=-19819.899 |
| E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=31.966 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 112 ------ stepsize= 0.0000 -----------------------
| Etotal =-15671.992 grad(E)=0.591 E(BOND)=501.181 E(ANGL)=187.347 |
| E(DIHE)=1974.863 E(IMPR)=46.883 E(VDW )=1402.273 E(ELEC)=-19819.926 |
| E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=31.965 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 113 ------ stepsize= 0.0002 -----------------------
| Etotal =-15672.635 grad(E)=0.430 E(BOND)=501.326 E(ANGL)=187.266 |
| E(DIHE)=1974.809 E(IMPR)=46.707 E(VDW )=1402.888 E(ELEC)=-19821.106 |
| E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=31.950 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 114 ------ stepsize= 0.0002 -----------------------
| Etotal =-15672.875 grad(E)=0.625 E(BOND)=501.643 E(ANGL)=187.283 |
| E(DIHE)=1974.754 E(IMPR)=46.671 E(VDW )=1403.570 E(ELEC)=-19822.386 |
| E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=31.936 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 115 ------ stepsize= 0.0004 -----------------------
| Etotal =-15673.433 grad(E)=0.960 E(BOND)=502.046 E(ANGL)=187.182 |
| E(DIHE)=1974.751 E(IMPR)=47.010 E(VDW )=1404.883 E(ELEC)=-19824.930 |
| E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=31.964 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 116 ------ stepsize= -0.0001 -----------------------
| Etotal =-15673.520 grad(E)=0.683 E(BOND)=501.887 E(ANGL)=187.178 |
| E(DIHE)=1974.750 E(IMPR)=46.774 E(VDW )=1404.526 E(ELEC)=-19824.249 |
| E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=31.956 |
| 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= 117 ------ stepsize= 0.0002 -----------------------
| Etotal =-15674.227 grad(E)=0.507 E(BOND)=502.003 E(ANGL)=187.090 |
| E(DIHE)=1974.805 E(IMPR)=46.825 E(VDW )=1405.458 E(ELEC)=-19825.914 |
| E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=31.994 |
| 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= 118 ------ stepsize= 0.0000 -----------------------
| Etotal =-15674.233 grad(E)=0.556 E(BOND)=502.035 E(ANGL)=187.093 |
| E(DIHE)=1974.811 E(IMPR)=46.862 E(VDW )=1405.557 E(ELEC)=-19826.087 |
| E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=31.998 |
| 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= 119 ------ stepsize= 0.0002 -----------------------
| Etotal =-15674.880 grad(E)=0.417 E(BOND)=501.737 E(ANGL)=186.973 |
| E(DIHE)=1974.738 E(IMPR)=46.914 E(VDW )=1406.148 E(ELEC)=-19826.885 |
| E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=32.022 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 120 ------ stepsize= 0.0002 -----------------------
| Etotal =-15674.988 grad(E)=0.576 E(BOND)=501.650 E(ANGL)=186.963 |
| E(DIHE)=1974.695 E(IMPR)=47.055 E(VDW )=1406.516 E(ELEC)=-19827.369 |
| E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=32.038 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 121 ------ stepsize= 0.0004 -----------------------
| Etotal =-15675.416 grad(E)=0.945 E(BOND)=501.194 E(ANGL)=187.013 |
| E(DIHE)=1974.667 E(IMPR)=47.162 E(VDW )=1407.479 E(ELEC)=-19828.534 |
| E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=32.078 |
| 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= 122 ------ stepsize= -0.0001 -----------------------
| Etotal =-15675.515 grad(E)=0.637 E(BOND)=501.282 E(ANGL)=186.967 |
| E(DIHE)=1974.674 E(IMPR)=46.992 E(VDW )=1407.184 E(ELEC)=-19828.184 |
| E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=32.065 |
| 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= 123 ------ stepsize= 0.0002 -----------------------
| Etotal =-15675.992 grad(E)=0.636 E(BOND)=501.094 E(ANGL)=187.166 |
| E(DIHE)=1974.670 E(IMPR)=46.933 E(VDW )=1407.800 E(ELEC)=-19829.246 |
| E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=32.095 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 124 ------ stepsize= 0.0000 -----------------------
| Etotal =-15675.996 grad(E)=0.579 E(BOND)=501.102 E(ANGL)=187.143 |
| E(DIHE)=1974.670 E(IMPR)=46.909 E(VDW )=1407.746 E(ELEC)=-19829.155 |
| E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=32.093 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 125 ------ stepsize= 0.0002 -----------------------
| Etotal =-15676.551 grad(E)=0.407 E(BOND)=501.099 E(ANGL)=187.291 |
| E(DIHE)=1974.638 E(IMPR)=46.859 E(VDW )=1408.168 E(ELEC)=-19830.158 |
| E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=32.116 |
| 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= 126 ------ stepsize= 0.0001 -----------------------
| Etotal =-15676.661 grad(E)=0.555 E(BOND)=501.178 E(ANGL)=187.447 |
| E(DIHE)=1974.619 E(IMPR)=46.942 E(VDW )=1408.464 E(ELEC)=-19830.844 |
| E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=32.133 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 127 ------ stepsize= 0.0003 -----------------------
| Etotal =-15677.279 grad(E)=0.633 E(BOND)=501.192 E(ANGL)=187.108 |
| E(DIHE)=1974.547 E(IMPR)=47.089 E(VDW )=1409.125 E(ELEC)=-19831.944 |
| E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=32.170 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 128 ------ stepsize= 0.0000 -----------------------
| Etotal =-15677.279 grad(E)=0.641 E(BOND)=501.194 E(ANGL)=187.105 |
| E(DIHE)=1974.546 E(IMPR)=47.095 E(VDW )=1409.133 E(ELEC)=-19831.958 |
| E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=32.170 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 129 ------ stepsize= 0.0002 -----------------------
| Etotal =-15677.811 grad(E)=0.616 E(BOND)=501.246 E(ANGL)=186.737 |
| E(DIHE)=1974.682 E(IMPR)=46.976 E(VDW )=1409.838 E(ELEC)=-19833.002 |
| E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=32.223 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 130 ------ stepsize= 0.0000 -----------------------
| Etotal =-15677.821 grad(E)=0.534 E(BOND)=501.223 E(ANGL)=186.771 |
| E(DIHE)=1974.665 E(IMPR)=46.946 E(VDW )=1409.750 E(ELEC)=-19832.875 |
| E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=32.216 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 131 ------ stepsize= 0.0002 -----------------------
| Etotal =-15678.362 grad(E)=0.384 E(BOND)=501.229 E(ANGL)=186.746 |
| E(DIHE)=1974.723 E(IMPR)=46.857 E(VDW )=1410.182 E(ELEC)=-19833.809 |
| E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=32.260 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 132 ------ stepsize= 0.0002 -----------------------
| Etotal =-15678.506 grad(E)=0.539 E(BOND)=501.350 E(ANGL)=186.799 |
| E(DIHE)=1974.776 E(IMPR)=46.883 E(VDW )=1410.555 E(ELEC)=-19834.597 |
| E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=32.300 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 133 ------ stepsize= 0.0004 -----------------------
| Etotal =-15678.620 grad(E)=1.181 E(BOND)=502.050 E(ANGL)=187.077 |
| E(DIHE)=1974.926 E(IMPR)=47.088 E(VDW )=1411.371 E(ELEC)=-19836.923 |
| E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=32.361 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 134 ------ stepsize= -0.0002 -----------------------
| Etotal =-15678.880 grad(E)=0.596 E(BOND)=501.684 E(ANGL)=186.916 |
| E(DIHE)=1974.856 E(IMPR)=46.776 E(VDW )=1410.996 E(ELEC)=-19835.868 |
| E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=32.332 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 135 ------ stepsize= 0.0002 -----------------------
| Etotal =-15679.347 grad(E)=0.385 E(BOND)=502.085 E(ANGL)=186.970 |
| E(DIHE)=1974.896 E(IMPR)=46.642 E(VDW )=1411.393 E(ELEC)=-19837.138 |
| E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=32.345 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 136 ------ stepsize= 0.0001 -----------------------
| Etotal =-15679.378 grad(E)=0.470 E(BOND)=502.257 E(ANGL)=187.013 |
| E(DIHE)=1974.910 E(IMPR)=46.651 E(VDW )=1411.527 E(ELEC)=-19837.559 |
| E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=32.350 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 137 ------ stepsize= 0.0002 -----------------------
| Etotal =-15679.828 grad(E)=0.358 E(BOND)=502.178 E(ANGL)=186.885 |
| E(DIHE)=1974.949 E(IMPR)=46.603 E(VDW )=1411.879 E(ELEC)=-19838.134 |
| E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=32.334 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 138 ------ stepsize= 0.0002 -----------------------
| Etotal =-15679.942 grad(E)=0.521 E(BOND)=502.192 E(ANGL)=186.830 |
| E(DIHE)=1974.985 E(IMPR)=46.676 E(VDW )=1412.172 E(ELEC)=-19838.601 |
| E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=32.322 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 139 ------ stepsize= 0.0003 -----------------------
| Etotal =-15680.421 grad(E)=0.626 E(BOND)=501.977 E(ANGL)=186.661 |
| E(DIHE)=1974.943 E(IMPR)=46.810 E(VDW )=1412.857 E(ELEC)=-19839.384 |
| E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=32.275 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 140 ------ stepsize= 0.0000 -----------------------
| Etotal =-15680.432 grad(E)=0.540 E(BOND)=501.988 E(ANGL)=186.672 |
| E(DIHE)=1974.948 E(IMPR)=46.750 E(VDW )=1412.766 E(ELEC)=-19839.282 |
| E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=32.281 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 141 ------ stepsize= 0.0003 -----------------------
| Etotal =-15680.896 grad(E)=0.584 E(BOND)=501.935 E(ANGL)=186.662 |
| E(DIHE)=1974.919 E(IMPR)=46.899 E(VDW )=1413.261 E(ELEC)=-19840.224 |
| E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=32.226 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 142 ------ stepsize= 0.0000 -----------------------
| Etotal =-15680.897 grad(E)=0.555 E(BOND)=501.932 E(ANGL)=186.659 |
| E(DIHE)=1974.920 E(IMPR)=46.877 E(VDW )=1413.236 E(ELEC)=-19840.177 |
| E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=32.228 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 143 ------ stepsize= 0.0002 -----------------------
| Etotal =-15681.380 grad(E)=0.491 E(BOND)=501.957 E(ANGL)=186.853 |
| E(DIHE)=1974.952 E(IMPR)=46.847 E(VDW )=1413.625 E(ELEC)=-19841.223 |
| E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=32.164 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 144 ------ stepsize= 0.0000 -----------------------
| Etotal =-15681.381 grad(E)=0.510 E(BOND)=501.963 E(ANGL)=186.864 |
| E(DIHE)=1974.953 E(IMPR)=46.855 E(VDW )=1413.640 E(ELEC)=-19841.263 |
| E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=32.162 |
| 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= 145 ------ stepsize= 0.0003 -----------------------
| Etotal =-15681.778 grad(E)=0.585 E(BOND)=501.735 E(ANGL)=187.099 |
| E(DIHE)=1974.909 E(IMPR)=46.767 E(VDW )=1413.999 E(ELEC)=-19841.851 |
| E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=32.098 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 146 ------ stepsize= 0.0000 -----------------------
| Etotal =-15681.778 grad(E)=0.573 E(BOND)=501.738 E(ANGL)=187.093 |
| E(DIHE)=1974.910 E(IMPR)=46.764 E(VDW )=1413.991 E(ELEC)=-19841.839 |
| E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=32.099 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 147 ------ stepsize= 0.0002 -----------------------
| Etotal =-15682.166 grad(E)=0.469 E(BOND)=501.475 E(ANGL)=187.278 |
| E(DIHE)=1974.857 E(IMPR)=46.576 E(VDW )=1414.336 E(ELEC)=-19842.205 |
| E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=32.035 |
| 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= 148 ------ stepsize= 0.0000 -----------------------
| Etotal =-15682.167 grad(E)=0.458 E(BOND)=501.479 E(ANGL)=187.272 |
| E(DIHE)=1974.858 E(IMPR)=46.575 E(VDW )=1414.328 E(ELEC)=-19842.197 |
| E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=32.037 |
| 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= 149 ------ stepsize= 0.0002 -----------------------
| Etotal =-15682.547 grad(E)=0.323 E(BOND)=501.395 E(ANGL)=187.229 |
| E(DIHE)=1974.829 E(IMPR)=46.549 E(VDW )=1414.445 E(ELEC)=-19842.478 |
| E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=32.000 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0002 -----------------------
| Etotal =-15682.698 grad(E)=0.447 E(BOND)=501.395 E(ANGL)=187.241 |
| E(DIHE)=1974.798 E(IMPR)=46.629 E(VDW )=1414.584 E(ELEC)=-19842.793 |
| E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=31.959 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 151 ------ stepsize= 0.0004 -----------------------
| Etotal =-15683.137 grad(E)=0.548 E(BOND)=501.904 E(ANGL)=187.144 |
| E(DIHE)=1974.932 E(IMPR)=46.612 E(VDW )=1414.803 E(ELEC)=-19843.924 |
| E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=31.896 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 152 ------ stepsize= 0.0000 -----------------------
| Etotal =-15683.144 grad(E)=0.483 E(BOND)=501.829 E(ANGL)=187.145 |
| E(DIHE)=1974.916 E(IMPR)=46.585 E(VDW )=1414.777 E(ELEC)=-19843.794 |
| E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=31.903 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 153 ------ stepsize= 0.0003 -----------------------
| Etotal =-15683.443 grad(E)=0.674 E(BOND)=502.313 E(ANGL)=187.222 |
| E(DIHE)=1974.832 E(IMPR)=46.726 E(VDW )=1414.907 E(ELEC)=-19844.798 |
| E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=31.854 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 154 ------ stepsize= -0.0001 -----------------------
| Etotal =-15683.480 grad(E)=0.495 E(BOND)=502.171 E(ANGL)=187.189 |
| E(DIHE)=1974.852 E(IMPR)=46.620 E(VDW )=1414.873 E(ELEC)=-19844.549 |
| E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=31.866 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 155 ------ stepsize= 0.0002 -----------------------
| Etotal =-15683.866 grad(E)=0.406 E(BOND)=502.359 E(ANGL)=187.283 |
| E(DIHE)=1974.764 E(IMPR)=46.587 E(VDW )=1414.925 E(ELEC)=-19845.109 |
| E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=31.831 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 156 ------ stepsize= 0.0000 -----------------------
| Etotal =-15683.874 grad(E)=0.468 E(BOND)=502.407 E(ANGL)=187.309 |
| E(DIHE)=1974.749 E(IMPR)=46.612 E(VDW )=1414.935 E(ELEC)=-19845.206 |
| E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=31.825 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 157 ------ stepsize= 0.0003 -----------------------
| Etotal =-15684.214 grad(E)=0.535 E(BOND)=502.426 E(ANGL)=187.295 |
| E(DIHE)=1974.744 E(IMPR)=46.571 E(VDW )=1415.007 E(ELEC)=-19845.513 |
| E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=31.783 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 158 ------ stepsize= 0.0000 -----------------------
| Etotal =-15684.215 grad(E)=0.521 E(BOND)=502.424 E(ANGL)=187.294 |
| E(DIHE)=1974.744 E(IMPR)=46.566 E(VDW )=1415.005 E(ELEC)=-19845.506 |
| E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=31.784 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 159 ------ stepsize= 0.0002 -----------------------
| Etotal =-15684.561 grad(E)=0.438 E(BOND)=502.428 E(ANGL)=187.282 |
| E(DIHE)=1974.758 E(IMPR)=46.453 E(VDW )=1415.119 E(ELEC)=-19845.800 |
| E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=31.741 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 160 ------ stepsize= 0.0000 -----------------------
| Etotal =-15684.561 grad(E)=0.445 E(BOND)=502.430 E(ANGL)=187.283 |
| E(DIHE)=1974.758 E(IMPR)=46.455 E(VDW )=1415.121 E(ELEC)=-19845.805 |
| E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=31.740 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 161 ------ stepsize= 0.0002 -----------------------
| Etotal =-15684.905 grad(E)=0.309 E(BOND)=502.403 E(ANGL)=187.307 |
| E(DIHE)=1974.753 E(IMPR)=46.400 E(VDW )=1415.176 E(ELEC)=-19846.136 |
| E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=31.718 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 162 ------ stepsize= 0.0001 -----------------------
| Etotal =-15684.962 grad(E)=0.410 E(BOND)=502.432 E(ANGL)=187.348 |
| E(DIHE)=1974.751 E(IMPR)=46.436 E(VDW )=1415.212 E(ELEC)=-19846.332 |
| E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=31.705 |
| 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= 163 ------ stepsize= 0.0003 -----------------------
| Etotal =-15685.376 grad(E)=0.339 E(BOND)=502.305 E(ANGL)=187.186 |
| E(DIHE)=1974.804 E(IMPR)=46.413 E(VDW )=1415.196 E(ELEC)=-19846.525 |
| E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=31.718 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 164 ------ stepsize= 0.0001 -----------------------
| Etotal =-15685.397 grad(E)=0.417 E(BOND)=502.303 E(ANGL)=187.159 |
| E(DIHE)=1974.820 E(IMPR)=46.443 E(VDW )=1415.193 E(ELEC)=-19846.579 |
| E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=31.722 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 165 ------ stepsize= 0.0004 -----------------------
| Etotal =-15685.633 grad(E)=0.762 E(BOND)=502.024 E(ANGL)=186.714 |
| E(DIHE)=1974.871 E(IMPR)=46.696 E(VDW )=1414.949 E(ELEC)=-19846.138 |
| E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=31.754 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 166 ------ stepsize= -0.0001 -----------------------
| Etotal =-15685.696 grad(E)=0.507 E(BOND)=502.083 E(ANGL)=186.836 |
| E(DIHE)=1974.854 E(IMPR)=46.531 E(VDW )=1415.024 E(ELEC)=-19846.278 |
| E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=31.744 |
| 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= 167 ------ stepsize= 0.0002 -----------------------
| Etotal =-15686.023 grad(E)=0.389 E(BOND)=501.855 E(ANGL)=186.521 |
| E(DIHE)=1974.874 E(IMPR)=46.467 E(VDW )=1414.804 E(ELEC)=-19845.778 |
| E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=31.764 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 168 ------ stepsize= 0.0000 -----------------------
| Etotal =-15686.026 grad(E)=0.425 E(BOND)=501.839 E(ANGL)=186.492 |
| E(DIHE)=1974.876 E(IMPR)=46.478 E(VDW )=1414.781 E(ELEC)=-19845.725 |
| E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=31.767 |
| 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= 169 ------ stepsize= 0.0002 -----------------------
| Etotal =-15686.318 grad(E)=0.390 E(BOND)=501.661 E(ANGL)=186.368 |
| E(DIHE)=1974.882 E(IMPR)=46.361 E(VDW )=1414.616 E(ELEC)=-19845.464 |
| E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=31.782 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 170 ------ stepsize= 0.0001 -----------------------
| Etotal =-15686.338 grad(E)=0.502 E(BOND)=501.617 E(ANGL)=186.337 |
| E(DIHE)=1974.884 E(IMPR)=46.368 E(VDW )=1414.560 E(ELEC)=-19845.373 |
| E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=31.787 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 171 ------ stepsize= 0.0002 -----------------------
| Etotal =-15686.647 grad(E)=0.403 E(BOND)=501.594 E(ANGL)=186.384 |
| E(DIHE)=1974.856 E(IMPR)=46.218 E(VDW )=1414.316 E(ELEC)=-19845.338 |
| E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=31.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 172 ------ stepsize= 0.0000 -----------------------
| Etotal =-15686.647 grad(E)=0.399 E(BOND)=501.593 E(ANGL)=186.383 |
| E(DIHE)=1974.856 E(IMPR)=46.218 E(VDW )=1414.319 E(ELEC)=-19845.338 |
| E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=31.819 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 173 ------ stepsize= 0.0002 -----------------------
| Etotal =-15686.929 grad(E)=0.287 E(BOND)=501.681 E(ANGL)=186.420 |
| E(DIHE)=1974.852 E(IMPR)=46.200 E(VDW )=1414.135 E(ELEC)=-19845.551 |
| E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=31.852 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 174 ------ stepsize= 0.0002 -----------------------
| Etotal =-15687.003 grad(E)=0.400 E(BOND)=501.806 E(ANGL)=186.484 |
| E(DIHE)=1974.851 E(IMPR)=46.256 E(VDW )=1413.984 E(ELEC)=-19845.728 |
| E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=31.881 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 175 ------ stepsize= 0.0004 -----------------------
| Etotal =-15687.288 grad(E)=0.466 E(BOND)=501.892 E(ANGL)=186.406 |
| E(DIHE)=1974.763 E(IMPR)=46.297 E(VDW )=1413.724 E(ELEC)=-19845.733 |
| E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=31.930 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 176 ------ stepsize= -0.0001 -----------------------
| Etotal =-15687.300 grad(E)=0.385 E(BOND)=501.862 E(ANGL)=186.409 |
| E(DIHE)=1974.777 E(IMPR)=46.259 E(VDW )=1413.767 E(ELEC)=-19845.732 |
| E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=31.922 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 177 ------ stepsize= 0.0003 -----------------------
| Etotal =-15687.546 grad(E)=0.501 E(BOND)=501.845 E(ANGL)=186.303 |
| E(DIHE)=1974.712 E(IMPR)=46.346 E(VDW )=1413.551 E(ELEC)=-19845.698 |
| E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=31.929 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 178 ------ stepsize= 0.0000 -----------------------
| Etotal =-15687.548 grad(E)=0.453 E(BOND)=501.840 E(ANGL)=186.310 |
| E(DIHE)=1974.718 E(IMPR)=46.323 E(VDW )=1413.571 E(ELEC)=-19845.702 |
| E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=31.928 |
| 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= 179 ------ stepsize= 0.0002 -----------------------
| Etotal =-15687.789 grad(E)=0.396 E(BOND)=501.969 E(ANGL)=186.335 |
| E(DIHE)=1974.702 E(IMPR)=46.278 E(VDW )=1413.382 E(ELEC)=-19845.859 |
| E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=31.920 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 180 ------ stepsize= 0.0000 -----------------------
| Etotal =-15687.790 grad(E)=0.384 E(BOND)=501.963 E(ANGL)=186.333 |
| E(DIHE)=1974.702 E(IMPR)=46.274 E(VDW )=1413.388 E(ELEC)=-19845.855 |
| E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=31.920 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 181 ------ stepsize= 0.0002 -----------------------
| Etotal =-15688.033 grad(E)=0.294 E(BOND)=502.126 E(ANGL)=186.385 |
| E(DIHE)=1974.669 E(IMPR)=46.278 E(VDW )=1413.266 E(ELEC)=-19846.125 |
| E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=31.903 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 182 ------ stepsize= 0.0001 -----------------------
| Etotal =-15688.091 grad(E)=0.418 E(BOND)=502.290 E(ANGL)=186.453 |
| E(DIHE)=1974.644 E(IMPR)=46.339 E(VDW )=1413.174 E(ELEC)=-19846.333 |
| E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=31.891 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 183 ------ stepsize= 0.0003 -----------------------
| Etotal =-15688.291 grad(E)=0.537 E(BOND)=502.426 E(ANGL)=186.552 |
| E(DIHE)=1974.634 E(IMPR)=46.391 E(VDW )=1412.972 E(ELEC)=-19846.547 |
| E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=31.853 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 184 ------ stepsize= -0.0001 -----------------------
| Etotal =-15688.316 grad(E)=0.390 E(BOND)=502.378 E(ANGL)=186.518 |
| E(DIHE)=1974.636 E(IMPR)=46.327 E(VDW )=1413.022 E(ELEC)=-19846.494 |
| E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=31.863 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 185 ------ stepsize= 0.0002 -----------------------
| Etotal =-15688.576 grad(E)=0.271 E(BOND)=502.197 E(ANGL)=186.462 |
| E(DIHE)=1974.592 E(IMPR)=46.300 E(VDW )=1412.910 E(ELEC)=-19846.320 |
| E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=31.836 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 186 ------ stepsize= 0.0001 -----------------------
| Etotal =-15688.612 grad(E)=0.351 E(BOND)=502.131 E(ANGL)=186.454 |
| E(DIHE)=1974.568 E(IMPR)=46.328 E(VDW )=1412.852 E(ELEC)=-19846.224 |
| E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=31.822 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 187 ------ stepsize= 0.0003 -----------------------
| Etotal =-15688.896 grad(E)=0.321 E(BOND)=501.951 E(ANGL)=186.373 |
| E(DIHE)=1974.478 E(IMPR)=46.312 E(VDW )=1412.742 E(ELEC)=-19846.011 |
| E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=31.794 |
| 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= 188 ------ stepsize= 0.0001 -----------------------
| Etotal =-15688.904 grad(E)=0.378 E(BOND)=501.928 E(ANGL)=186.366 |
| E(DIHE)=1974.460 E(IMPR)=46.331 E(VDW )=1412.720 E(ELEC)=-19845.965 |
| E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=31.788 |
| 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= 189 ------ stepsize= 0.0003 -----------------------
| Etotal =-15689.082 grad(E)=0.597 E(BOND)=501.944 E(ANGL)=186.405 |
| E(DIHE)=1974.384 E(IMPR)=46.487 E(VDW )=1412.513 E(ELEC)=-19846.007 |
| E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=31.763 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 190 ------ stepsize= -0.0001 -----------------------
| Etotal =-15689.114 grad(E)=0.419 E(BOND)=501.923 E(ANGL)=186.383 |
| E(DIHE)=1974.405 E(IMPR)=46.392 E(VDW )=1412.570 E(ELEC)=-19845.996 |
| E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=31.770 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 191 ------ stepsize= 0.0002 -----------------------
| Etotal =-15689.330 grad(E)=0.371 E(BOND)=501.916 E(ANGL)=186.413 |
| E(DIHE)=1974.409 E(IMPR)=46.421 E(VDW )=1412.417 E(ELEC)=-19846.084 |
| E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=31.760 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 192 ------ stepsize= 0.0000 -----------------------
| Etotal =-15689.330 grad(E)=0.382 E(BOND)=501.917 E(ANGL)=186.415 |
| E(DIHE)=1974.409 E(IMPR)=46.426 E(VDW )=1412.412 E(ELEC)=-19846.087 |
| E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=31.759 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 193 ------ stepsize= 0.0002 -----------------------
| Etotal =-15689.573 grad(E)=0.279 E(BOND)=501.763 E(ANGL)=186.391 |
| E(DIHE)=1974.442 E(IMPR)=46.364 E(VDW )=1412.316 E(ELEC)=-19846.046 |
| E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=31.758 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 194 ------ stepsize= 0.0001 -----------------------
| Etotal =-15689.610 grad(E)=0.373 E(BOND)=501.705 E(ANGL)=186.397 |
| E(DIHE)=1974.462 E(IMPR)=46.375 E(VDW )=1412.263 E(ELEC)=-19846.022 |
| E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=31.758 |
| 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 569590 intra-atom interactions
NBONDS: found 0 intra-atom interactions
--------------- cycle= 195 ------ stepsize= 0.0003 -----------------------
| Etotal =-15689.811 grad(E)=0.500 E(BOND)=501.434 E(ANGL)=186.323 |
| E(DIHE)=1974.495 E(IMPR)=46.385 E(VDW )=1412.118 E(ELEC)=-19845.810 |
| E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=31.752 |
| 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= 196 ------ stepsize= -0.0001 -----------------------
| Etotal =-15689.824 grad(E)=0.395 E(BOND)=501.478 E(ANGL)=186.331 |
| E(DIHE)=1974.488 E(IMPR)=46.349 E(VDW )=1412.147 E(ELEC)=-19845.853 |
| E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=31.753 |
| 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= 197 ------ stepsize= 0.0002 -----------------------
| Etotal =-15690.065 grad(E)=0.295 E(BOND)=501.403 E(ANGL)=186.327 |
| E(DIHE)=1974.423 E(IMPR)=46.392 E(VDW )=1411.985 E(ELEC)=-19845.827 |
| E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=31.741 |
| 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 |
-------------------------------------------------------------------------------
--------------- cycle= 198 ------ stepsize= 0.0000 -----------------------
| Etotal =-15690.069 grad(E)=0.330 E(BOND)=501.401 E(ANGL)=186.331 |
| E(DIHE)=1974.414 E(IMPR)=46.414 E(VDW )=1411.963 E(ELEC)=-19845.823 |
| E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=31.740 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 199 ------ stepsize= 0.0003 -----------------------
| Etotal =-15690.307 grad(E)=0.252 E(BOND)=501.627 E(ANGL)=186.394 |
| E(DIHE)=1974.432 E(IMPR)=46.429 E(VDW )=1411.816 E(ELEC)=-19846.217 |
| E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=31.736 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0002 -----------------------
| Etotal =-15690.352 grad(E)=0.350 E(BOND)=501.821 E(ANGL)=186.461 |
| E(DIHE)=1974.445 E(IMPR)=46.480 E(VDW )=1411.721 E(ELEC)=-19846.479 |
| E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=31.734 |
| 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 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
X-PLOR>
X-PLOR> {*==========================================================================*}
X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*}
X-PLOR> {*==========================================================================*}
X-PLOR>
X-PLOR> print threshold=$accept.noe noe
NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1732 NOEs
X-PLOR> evaluate ($v_noe = $violations)
EVALUATE: symbol $V_NOE set to 0.000000E+00 (real)
X-PLOR> print threshold=0.5 noe
NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1732 NOEs
X-PLOR> evaluate ($v_noe_0.5 = $violations)
EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.4 noe
NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1732 NOEs
X-PLOR> evaluate ($v_noe_0.4 = $violations)
EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.3 noe
NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1732 NOEs
X-PLOR> evaluate ($v_noe_0.3 = $violations)
EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real)
X-PLOR> print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 824 ==========
set-i-atoms
61 LEU HA
set-j-atoms
62 THR HN
R<average>= 3.200 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.240 E(NOE)= 2.873
NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1732 NOEs
X-PLOR> evaluate ($v_noe_0.2 = $violations)
EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real)
X-PLOR> print threshold=0.1 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 24 ==========
set-i-atoms
11 THR HB
set-j-atoms
12 ASN HN
R<average>= 3.093 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.193 E(NOE)= 1.869
========== spectrum 1 restraint 25 ==========
set-i-atoms
12 ASN HN
set-j-atoms
12 ASN HB2
R<average>= 3.624 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.104 E(NOE)= 0.543
========== spectrum 1 restraint 40 ==========
set-i-atoms
20 LYS HN
set-j-atoms
20 LYS HB1
R<average>= 3.636 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.156 E(NOE)= 1.213
========== spectrum 1 restraint 46 ==========
set-i-atoms
24 ALA HA
set-j-atoms
25 GLY HN
R<average>= 3.347 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.107 E(NOE)= 0.569
========== spectrum 1 restraint 70 ==========
set-i-atoms
32 LYS HA
set-j-atoms
35 LEU HB1
R<average>= 3.775 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.105 E(NOE)= 0.554
========== spectrum 1 restraint 80 ==========
set-i-atoms
39 VAL HA
set-j-atoms
41 THR HN
R<average>= 4.352 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.182 E(NOE)= 1.657
========== spectrum 1 restraint 91 ==========
set-i-atoms
45 SER HN
set-j-atoms
45 SER HB1
R<average>= 3.411 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.141 E(NOE)= 0.991
========== spectrum 1 restraint 134 ==========
set-i-atoms
27 SER HA
set-j-atoms
64 GLY HA1
R<average>= 4.751 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.181 E(NOE)= 1.634
========== spectrum 1 restraint 172 ==========
set-i-atoms
90 ASP HN
set-j-atoms
90 ASP HB2
R<average>= 3.503 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.113 E(NOE)= 0.633
========== spectrum 1 restraint 177 ==========
set-i-atoms
52 ASP HB1
set-j-atoms
53 GLY HN
R<average>= 3.392 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.152 E(NOE)= 1.151
========== spectrum 1 restraint 192 ==========
set-i-atoms
33 LYS HA
set-j-atoms
36 GLU HB1
R<average>= 3.629 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.179 E(NOE)= 1.608
========== spectrum 1 restraint 310 ==========
set-i-atoms
33 LYS HN
set-j-atoms
33 LYS HD2
R<average>= 5.512 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.132 E(NOE)= 0.875
========== spectrum 1 restraint 320 ==========
set-i-atoms
36 GLU HG2
set-j-atoms
42 THR HA
R<average>= 5.465 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.125 E(NOE)= 0.782
========== spectrum 1 restraint 760 ==========
set-i-atoms
52 ASP HN
set-j-atoms
52 ASP HB2
R<average>= 3.567 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.147 E(NOE)= 1.074
========== spectrum 1 restraint 824 ==========
set-i-atoms
61 LEU HA
set-j-atoms
62 THR HN
R<average>= 3.200 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.240 E(NOE)= 2.873
========== spectrum 1 restraint 882 ==========
set-i-atoms
67 SER HN
set-j-atoms
69 LYS HN
R<average>= 4.632 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.122 E(NOE)= 0.742
========== spectrum 1 restraint 894 ==========
set-i-atoms
35 LEU HN
set-j-atoms
35 LEU HB1
R<average>= 3.490 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.100 E(NOE)= 0.504
========== spectrum 1 restraint 1037 ==========
set-i-atoms
7 LEU HG
set-j-atoms
77 TYR HN
R<average>= 5.603 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.103 E(NOE)= 0.531
========== spectrum 1 restraint 1085 ==========
set-i-atoms
10 THR HG21
10 THR HG22
10 THR HG23
set-j-atoms
12 ASN HN
R<average>= 6.671 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.141 E(NOE)= 1.001
========== spectrum 1 restraint 1166 ==========
set-i-atoms
49 GLN HA
set-j-atoms
80 HIS HD2
R<average>= 5.047 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.107 E(NOE)= 0.574
NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 20 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 20 of 1732 NOEs
X-PLOR> evaluate ($v_noe_0.1 = $violations)
EVALUATE: symbol $V_NOE_0.1 set to 20.0000 (real)
X-PLOR> evaluate ($rms_noe = $result)
EVALUATE: symbol $RMS_NOE set to 0.191426E-01 (real)
X-PLOR>
X-PLOR> print threshold=$accept.cdih cdih
Total number of dihedral angle restraints= 114
overall scale = 200.0000
Number of dihedral angle restraints= 114
Number of violations greater than 5.000: 0
RMS deviation= 0.706
X-PLOR> evaluate ($rms_cdih=$result)
EVALUATE: symbol $RMS_CDIH set to 0.706445 (real)
X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real)
X-PLOR>
X-PLOR> print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
( 6 C | 7 N ) 1.255 1.329 -0.074 1.374 250.000
( 10 C | 11 N ) 1.277 1.329 -0.052 0.668 250.000
( 11 C | 12 N ) 1.261 1.329 -0.068 1.167 250.000
( 32 C | 32 O ) 1.169 1.231 -0.062 0.967 250.000
( 62 CA | 62 CB ) 1.598 1.540 0.058 0.854 250.000
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.050: 5
RMS deviation= 0.019
X-PLOR> evaluate ($rms_bonds=$result)
EVALUATE: symbol $RMS_BONDS set to 0.192084E-01 (real)
X-PLOR> evaluate ($v_bonds = $violations)
EVALUATE: symbol $V_BONDS set to 5.00000 (real)
X-PLOR> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 7 CA | 7 CB | 7 HB2 ) 103.719 109.283 -5.564 0.472 50.000
( 7 CB | 7 CG | 7 HG ) 104.146 109.249 -5.103 0.397 50.000
( 11 N | 11 CA | 11 C ) 105.746 111.140 -5.394 2.215 250.000
( 11 HB | 11 CB | 11 OG1 ) 115.458 108.693 6.765 0.697 50.000
( 20 HN | 20 N | 20 CA ) 113.814 119.237 -5.422 0.448 50.000
( 27 N | 27 CA | 27 HA ) 115.420 108.051 7.369 0.827 50.000
( 36 CA | 36 CB | 36 HB1 ) 116.585 109.283 7.302 0.812 50.000
( 36 CA | 36 CB | 36 HB2 ) 103.287 109.283 -5.996 0.548 50.000
( 41 CB | 41 OG1 | 41 HG1 ) 100.947 109.500 -8.553 1.114 50.000
( 45 HN | 45 N | 45 CA ) 113.571 119.237 -5.666 0.489 50.000
( 47 HH21| 47 NH2 | 47 HH22) 114.841 120.002 -5.160 0.406 50.000
( 61 HA | 61 CA | 61 C ) 103.779 108.991 -5.213 0.414 50.000
( 62 N | 62 CA | 62 HA ) 102.121 108.051 -5.930 0.536 50.000
( 62 HA | 62 CA | 62 C ) 102.631 108.991 -6.360 0.616 50.000
( 62 CB | 62 OG1 | 62 HG1 ) 103.977 109.500 -5.523 0.465 50.000
( 61 C | 62 N | 62 CA ) 127.686 121.654 6.032 2.771 250.000
( 61 C | 62 N | 62 HN ) 110.590 119.249 -8.659 1.142 50.000
( 64 N | 64 CA | 64 HA1 ) 116.158 108.851 7.307 0.813 50.000
( 78 CD | 78 NE | 78 HE ) 112.921 118.099 -5.178 0.408 50.000
( 80 CD2 | 80 NE2 | 80 HE2 ) 119.912 125.505 -5.594 0.477 50.000
( 80 HE2 | 80 NE2 | 80 CE1 ) 119.313 125.190 -5.877 0.526 50.000
( 85 CB | 85 OG1 | 85 HG1 ) 104.401 109.500 -5.099 0.396 50.000
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 22
RMS deviation= 1.147
X-PLOR> evaluate ($rms_angles=$result)
EVALUATE: symbol $RMS_ANGLES set to 1.14692 (real)
X-PLOR> evaluate ($v_angles = $violations)
EVALUATE: symbol $V_ANGLES set to 22.0000 (real)
X-PLOR> print thres=5. impropers
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
( 2 CA | 2 C | 3 N | 3 CA ) -171.803 180.000 -8.197 2.047 100.000 0
( 3 CA | 3 C | 4 N | 4 CA ) -174.272 180.000 -5.728 0.999 100.000 0
( 5 CA | 5 C | 6 N | 6 CA ) 172.042 180.000 7.958 1.929 100.000 0
( 7 CA | 7 C | 8 N | 8 CA ) -173.483 180.000 -6.517 1.294 100.000 0
( 9 CA | 9 C | 10 N | 10 CA ) 173.126 180.000 6.874 1.440 100.000 0
( 41 CA | 41 C | 42 N | 42 CA ) 171.848 180.000 8.152 2.024 100.000 0
( 42 CA | 42 C | 43 N | 43 CA ) -167.615 180.000 -12.385 4.673 100.000 0
( 44 CA | 44 C | 45 N | 45 CA ) -174.906 180.000 -5.094 0.790 100.000 0
( 50 CA | 50 C | 51 N | 51 CA ) 174.995 180.000 5.005 0.763 100.000 0
( 55 CA | 55 C | 56 N | 56 CA ) -170.233 180.000 -9.767 2.906 100.000 0
( 61 CA | 61 C | 62 N | 62 CA ) 174.751 180.000 5.249 0.839 100.000 0
( 64 CA | 64 C | 65 N | 65 CA ) 172.909 180.000 7.091 1.532 100.000 0
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
Number of violations greater 5.000: 12
RMS deviation= 1.337
X-PLOR> evaluate ($rms_impropers=$result)
EVALUATE: symbol $RMS_IMPROPERS set to 1.33741 (real)
X-PLOR> evaluate ($v_impropers = $violations)
EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real)
X-PLOR>
X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if
NEXTCD: condition evaluated as false
X-PLOR>
X-PLOR> if ($accept = 0 ) then
NEXTCD: condition evaluated as true
X-PLOR> evaluate ( $label = "ACCEPTED" )
EVALUATE: symbol $LABEL set to "ACCEPTED" (string)
X-PLOR> exit main
X-PLOR> else
X-PLOR> evaluate ( $label = "NOT ACCEPTED" )
X-PLOR> evaluate ( $count = $count + 1 )
X-PLOR> end if
X-PLOR>
X-PLOR>end loop main
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*}
X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>constraints interaction
SELRPN> (not resname TIP* and not resname ANI)
SELRPN: 1385 atoms have been selected out of 4127
SELRPN> (not resname TIP* and not resname ANI)
SELRPN: 1385 atoms have been selected out of 4127
CONS>end
X-PLOR>
X-PLOR>energy end
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 7752 exclusions, 3543 interactions(1-4) and 4209 GB exclusions
NBONDS: found 148601 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =-3278.154 grad(E)=2.867 E(BOND)=47.530 E(ANGL)=149.825 |
| E(DIHE)=394.889 E(IMPR)=46.480 E(VDW )=-379.984 E(ELEC)=-3572.094 |
| E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=31.734 |
| 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 |
-------------------------------------------------------------------------------
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: 1385 atoms have been selected out of 4127
ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_3.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= 4127 current= 0
HEAP: maximum use= 2304773 current use= 822672
X-PLOR: total CPU time= 773.5200 s
X-PLOR: entry time at 18:08:33 3-Mar-04
X-PLOR: exit time at 18:21:26 3-Mar-04